https://wikis.ch.cam.ac.uk/thom/wiki/api.php?action=feedcontributions&feedformat=atom&user=Lm554
Thom Group Wiki - User contributions [en]
2026-06-10T16:34:23Z
User contributions
MediaWiki 1.39.7
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Main_Page&diff=1359
Main Page
2025-07-04T08:48:00Z
<p>Lm554: /* Summer interns start dates: */</p>
<hr />
<div><div style="text-align: center;"><br />
''<br />
# _________ # ___ ___ # ______ # ___ __ __ #<br />
#/________/\ #/__/\ /__/\ #/_____/\ #/__//_//_/\ #<br />
#\__.::.__\/ #\::\ \\ \ \ #\:::_ \ \ #\::\| \| \ \ #<br />
# \::\ \ # \::\/_\ .\ \ # \:\ \ \ \ # \:. \ \ #<br />
# \::\ \ # \:: ___::\ \ # \:\ \ \ \ # \:.\-/\ \ \ #<br />
# \::\ \ # \: \ \\::\ \# \:\_\ \ \ # \. \ \ \ \#<br />
# \__\/ # \__\/ \::\/# \_____\/ # \__\/ \__\/#<br />
# # # # #<br />
''<br />
</div><br />
<div style="text-align: center;"><br />
''<br />
# _______ # ______ # ______ # __ __ # ______ #<br />
#/______/\ #/_____/\ #/_____/\ #/_/\/_/\ #/_____/\ #<br />
#\::::__\/__ #\:::_ \ \ #\:::_ \ \ #\:\ \:\ \ #\:::_ \ \ #<br />
# \:\ /____/\ # \:(_) ) )_ # \:\ \ \ \ # \:\ \:\ \ # \:(_) \ \ #<br />
# \:\\_ _\/ # \: __ `\ \ # \:\ \ \ \ # \:\ \:\ \ # \: ___\/ #<br />
# \:\_\ \ \ # \ \ `\ \ \ # \:\_\ \ \ # \:\_\:\ \ # \ \ \ #<br />
# \_____\/ # \_\/ \_\/ # \_____\/ # \_____\/ # \_\/ #<br />
# # # # # #<br />
''<br />
</div><br />
<br />
Hello, Guten Abend, and Bienvenue to the new Thom Group Wiki. (Apparently evenings are good times to read the Wiki.)<br />
<br />
In this Wiki you can find various pieces of useful information, such as when group meetings are, who is going to bring cake, how to run a particular calculation or perform a certain computer trick, who's using which computer in the group, and so on. You can also see how fun we are as a group by looking at our various photos.<br />
<br />
=Group Calendar=<br />
https://calendar.google.com/calendar/render?mode=day&date=20160601T153539#main_7%7Cday-1+23745+23745+23745<br />
<br />
{{Special:IframePage}}<br />
<br />
=Group Expectations=<br />
<br />
The Group Expectations document is available on overleaf https://www.overleaf.com/read/yddfjrvpjckj<br />
<br />
<br />
<br />
=Group Meetings=<br />
<br />
Past Group Meetings [[Past Group Meetings|here]]. Group Meetings (usually) take place every <s>other</s> <s>Monday</s> <s>Friday</s> Thursday at <s>2pm</s> 3.30pm.<br />
<br />
===Easter 2025===<br />
<br />
{| class="wikitable"<br />
! style="width: 20ex;" |'''Date''' || style="width: 18ex;" | '''Talk''' || style="width: 18ex;" | '''Cake''' <br />
|-<br />
|1 May || Rowan/Charlie || Andreea<br />
|-<br />
|8 May || Informal || Alex<br />
|-<br />
|15 May || Jack || Jack<br />
|-<br />
|22 May || Chiara || Reka<br />
|-<br />
|29 May || Dylan || Lila<br />
|-<br />
|5 June || Informal || Rowan<br />
|-<br />
|12 June || Informal || Dylan<br />
|-<br />
|19 June || Lila || <br />
|}<br />
<br />
Link to Chemistry Room bookings [https://bookings.ch.cam.ac.uk/lecture-theatres/mrbs/ Here]<br />
<br />
=Journal Club=<br />
12pm in the cybercafe with pizza provided (alternative possible).<br />
<br />
Past Journal Clubs [[Journal Clubs|here]].<br />
===2024-25===<br />
{| class="wikitable"<br />
! style="width: 20ex;" |'''Date''' || style="width: 18ex;" | '''Contributor''' || style="width: 54ex;" | '''Paper''' <br />
|-<br />
| 30 October 2024 || Bence || [https://www.nature.com/articles/s41586-023-06747-5 Solving olympiad geometry without human demonstrations]<br />
|-<br />
| 25 Nov 2024 || Jack || [https://doi.org/10.1103/PhysRevLett.106.040503 Sustained Quantum Coherence and Entanglement in the Avian Compass]<br />
|-<br />
| 22 Jan 2025 || Alex || [https://doi.org/10.1103/PhysRevE.110.064138 Nonuniversality for crossword puzzle percolation]<br />
|-<br />
| 13 Feb 2025 || Charlie || [https://doi.org/10.48550/arXiv.2102.02540 Starquakes in millisecond pulsars and gravitational waves emission]<br />
|}<br />
<br />
=Potentially Interesting Seminar Series=<br />
<br />
* Leverhulme Centre for Life in the Universe Coffee Meetings https://www.lclu.cam.ac.uk/events/coffee-meetings<br />
* Quantum Information Seminars https://lists.cam.ac.uk/sympa/subscribe/phy-cavendish-quantum-info?previous_action=info<br />
<br />
=Quantum Computing Resources=<br />
==Quantum Club==<br />
Quantum Computing for Quantum Chemistry Discussion Group (QCQCDG) info available at https://www.ch.cam.ac.uk/group/thom/quantum-computing-quantum-chemistry-discussion-group .<br />
<br />
==Quantum Brainstorm==<br />
Informal quantum discussions taking place at 10am on Tuesdays in the supervision area.<br />
Notes available [[Quantum Brainstorm|here]].<br />
<br />
==Quantum computing Open Questions==<br />
Outstanding questions, along with answers and helpful reading material, can be found [[Open Questions|here]].<br />
<br />
=Summer 'Interns'=<br />
<br />
<br />
Past Summer Interns [[Past Summer Interns|here]].<br />
<br />
===Summer interns start dates:===<br />
<br />
{| class="wikitable"<br />
! style="width: 20ex;" |'''Name''' || style="width: 20ex;" | '''Start date''' || style="width: 20ex;" | '''End date''' <br />
|-<br />
|Tom Edwards|| 7th July || 29th August<br />
|-<br />
|Nestor Novakovic || 30th June || 5th September<br />
|-<br />
|Petar Panayotov|| 15th July || 15th September<br />
|-<br />
|Divye Baid|| 30th June || 22nd August<br />
|-<br />
|...|| ... <br />
|}<br />
<br />
=Dissertations=<br />
* [https://universityofcambridgecloud.sharepoint.com/sites/CHEM_ThomGroup/Dissertations/Forms/AllItems.aspx Dissertations] - Part III Reports, MPhil Theses, First Year Reports, PhD Theses<br />
* [https://universityofcambridgecloud.sharepoint.com/sites/CHEM_ThomGroup/Group%20Meetings/Forms/AllItems.aspx Group Meeting Presentations]<br />
<br />
= [[Project_Ideas | Project Ideas]] =<br />
Based on recent talks etc.<br />
<br />
= [[Group_List | Group List]] =<br />
The full timeline of all current and past group members is available [https://wikis.ch.cam.ac.uk/thom/wiki/index.php/Group_List here]. NB autogenerated by `thom-fs-common/group/groupwiki`<br />
<br />
An up to date list of group members is also available [http://www.ch.cam.ac.uk/group/thom here].<br />
<br />
[[File:AJWT_group_photo_07_11_24_taken_by_Nathan_Pitt_University_of_Cambridge_R6B_8515_1_carousel.jpg|1000px|thumb|center]]<br />
[[File:Wales.jpg|1000px|thumb|center|Thom Group Retreat, Wales, Lent 2023]]<br />
[[File:Snowdon0.jpeg|1000px|thumb|center|Thom Group Retreat, Snowdon, Lent 2023]]<br />
[[File:Snowdon1.jpeg|1000px|thumb|center|Thom Group Retreat, Snowdon, Lent 2023]]<br />
<br />
[[File:GroupPhotoJul2022.jpg|1000px|thumb|center|Thom Group photo Summer 2022]]<br />
<br />
[[File:AJWT_group_8_21_taken_by_Nathan Pitt_©University_of_Cambridge_1274_M.jpg|1000px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, August 2021]]<br />
<div style="text-align: center;"><br />
Front row, left to right: Anna Bui, Brian Zhao, Bang C. Huynh, Arta Safari, Maria-Andreea Filip<br><br />
Back row, right to left: David Izuogu, Kripa Panchagnula, Zian Wang, Dr Alex Thom<br><br />
Not in picture: Fabio Albertani, Nicholas Lee, Tarik Benyahia, César Feniou, Benjamin Mokhtar<br />
</div><br />
<br />
<br />
[[File:AJWT_group_photo_2_5_19-4926_taken_by_Nathan_Pitt_University_of_Cambridge-tighter.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, May 2019]]<br />
[[File:AJWT_Group_photo-5470_taken_by_Nathan_Pitt_University_of_Cambridge.jpg|500px|thumb|center|Thom Group photo - taken by Nathan Pitt, ©University of Cambridge, November 2017]]<br />
<br />
= [[Computer_and_Storage_List | Computing Resources]] =<br />
- Group computers available.<br />
<br />
- Clusters available.<br />
<br />
- Storage available.<br />
<br />
= Computing Setup Guide =<br />
Anaconda takes up a lot of space on /home so it's worth running<br />
<br />
mv ~/.conda /scratch/$USER/.conda<br />
ln -s /scratch/$USER/.conda ~/.conda<br />
<br />
= [[Introduction | Introduction to basic shell commands]] = <br />
- There are a number of tutorials available which document basic operations that are useful including:<br />
<br />
# General bash commands<br />
# Setting up cygwin<br />
# Setting up [https://git-scm.com/book/en/v2/Git-on-the-Server-Generating-Your-SSH-Public-Key ssh keys] and general bash commands what are helpful<br />
# Setting up ssh config files<br />
# using [[GIT]]<br />
# [[The Ten Git-mmandments]]<br />
# Useful cerebro queue commands<br />
# Some [[vim]] tidbits<br />
<br />
Currently undergoing construction.<br />
<br />
= How to connect to department machines =<br />
<br />
===On Mac/WSL===<br />
<br />
# Check you have an Admitto account and collect your password from https://www.ch.cam.ac.uk/computing/admitto-service<br />
# In the terminal run the command ''ssh -X crsid@citadel.ch.cam.ac.uk''<br />
# When prompted input your Admitto username (crsid) and password <br />
# Once this has worked run the command ''ssh -X crsid@machinename'' in the terminal to log into a particular machine<br />
<br />
Set up logging in without a password:<br />
<br />
# Generate an ssh key by running the command ''ssh-keygen'' in the terminal, as described in detail in the section "Introduction to basic shell commands"<br />
# Use ''cd ~/.ssh'' to navigate to the directory holding the keys, and copy the text from the file "id_rsa.pub" beginning with ssh-rsa. This is your public ssh key<br />
# Log into the department citadel machine, and create / navigate to a directory called .ssh<br />
# Use ''chmod 700 .ssh'' to set permissions for the directory<br />
# Input ''vi authorized_keys'' to open up the vi text editor. Press i, then paste in your public ssh key. Press escape, then type '':wq'' and press enter to write and quit the editor <br />
# Log into the particular machine you want to ssh to, and repeat steps 3 to 5<br />
# Exit back to your machine and navigate to the home directory<br />
# Input ''vi .ssh/config'' to open the vi text editor. Press i, then paste in the following, with your crsid and machine name in the places given:<br />
Host citadel<br />
User crsid<br />
Hostname citadel.ch.cam.ac.uk<br />
ForwardAgent yes<br />
ProxyCommand none<br />
Host machinename<br />
Hostname machinename<br />
ProxyCommand ssh citadel -W %h:%p<br />
User crsid<br />
ForwardAgent yes<br />
ServerAliveInterval 60<br />
ServerAliveCountMax 10<br />
<br />
<br />
Press escape, then input '':wq'' followed by enter to exit the editor.<br />
You can now log straight into citadel with ''ssh citadel'' or straight into your machine with ''ssh machinename''. The last two commands stop the ssh being killed if you are idle for too long. The ''ServerAliveInterval'' is how many seconds to ping a null packet, and the ''ServerAliveCountMax'' are how many consecutive times it needs to fail for the ssh to be killed.<br />
<br />
<br />
===File Transfer Protocol===<br />
<br />
You may want to transfer files between department machines and your computer. The standard way is to ''scp'' via the terminal with commands :<br />
UPLOAD : <br />
scp -o ProxyCommand="ssh crsid@citadel.ch.cam.ac.uk nc machinename 22" LocalPath/FileName crsid@machinename.ch.cam.ac.uk:/RemotePath<br />
DOWNLOAD : <br />
scp -o ProxyCommand="ssh crsid@citadel.ch.cam.ac.uk nc machinename 22" crsid@machinename.ch.cam.ac.uk:/RemotePath/FileName LocalPath<br />
<br />
However, a more convenient way is to set up a File Transfer Protocol (FTP) between machines. It can come with a graphic user interface, where you can drag and drop files from the department machine to your computer. <br />
<br />
====Windows====<br />
<br />
I recommend the WinSCP software. You can download it from [https://winscp.net/eng/download.php here].<br />
Once installed, click ''New Session'', and choose ''SFTP'' protocol with :<br />
Hostname = machinename<br />
Port number = 22<br />
Username = crsid<br />
Leave 'Password' entry empty.<br />
Then click on ''Advanced...'', ''Tunnel'' tab, check the ''Connect through SSH tunnel'' tickbox and enter:<br />
Hostname = citadel.ch.cam.ac.uk<br />
Port number = 22<br />
Username = crsid<br />
Leave 'Password' entry empty.<br />
Click ''OK'' and click ''Save'', and finally ''Login''. Enter your admitto password twice.<br />
You can now navigate in the directories of the remote machine on the right tab, and of your local computer on the left tab, and you can transfer files between the two with a drag and drop. Enjoy !<br />
<br />
<br />
<br />
====Mac/Linux====<br />
<br />
You can download FileZilla for [https://filezilla-project.org/download.php?platform=osx MacOS] or [https://filezilla-project.org/download.php?platform=linux64 linux].<br />
The problem is that FileZilla does not support tunnel ssh. To open the connection, you need to use a ssh client like puTTY.<br />
On MacOS please follow [https://phoenixnap.com/kb/install-putty-on-mac this guide].<br />
<br />
On Linux you can do :<br />
sudo apt-get install -y putty<br />
Open it by typing ''putty'' on the terminal. The interface should open.<br />
Type the following entries :<br />
<br />
in the ''SSH/Tunnels'' tab :<br />
Source Port = 3111 <br />
Destination = machinename:22 <br />
local <br />
auto<br />
and click ''Add''. (source port can be any number > 1024)<br />
<br />
in the ''session'' tab :<br />
Host Name = citadel.ch.cam.ac.uk <br />
port = 22 <br />
connection type = SSH<br />
Enter a name for this connection in the ''saved sessions'' entry, and click ''Save''.<br />
<br />
Now click ''Open''.<br />
A terminal should open, type your crsid and your admitto password, you're now logged into Citadel (it's normal that it's not your machine).<br />
<br />
Now open FileZilla, and enter :<br />
Host = sftp://localhost<br />
username = crsid<br />
password = admitto password<br />
port = 3111 <br />
and click ''Quickconnect''. (port needs to be the same as source port in puTTY).<br />
<br />
A window will open (Unknown host key), click ''OK''. Hopefully the connection is successful. <br />
<br />
You can now navigate in the directories of the remote machine on the right tab, and of your local computer on the left tab, and you can transfer files between the two with a drag and drop. Enjoy !<br />
<br />
=== Using VSCode Remote ===<br />
====Windows====<br />
# Find your wsl ssh config file as a Windows path, for example ''''\\wsl.localhost\Ubuntu\home\<name>\.ssh\config'''''<br />
# Make sure you have the 'Remote SSH' extension installed in VSCode<br />
# In your config file, instead of using the layout above, change it to<br />
Host citadel<br />
User <crsid><br />
Hostname citadel.ch.cam.ac.uk<br />
ForwardAgent yes<br />
ProxyCommand none<br />
Host <machinename><br />
Hostname <machinename><br />
ProxyJump citadel<br />
User <crsid><br />
ServerAliveInterval 60<br />
ServerAliveCountMax 10<br />
(this has removed the ForwardAgent and ProxyCommand lines and replaced with ProxyJump instead)<br />
<br />
# <li value="4">In VSCode, set your ssh config file manually to your path. Your wsl ssh folder can be copied into a Windows path (C:\Users\<user>\<blah>)if VSCode is not happy with the wsl path.</li><br />
# At the bottom left, the green arrows is where you will be able to connect to remote machines. Click on it, and it should recognise all the hosts in your config file<br />
# Select your host, and you will need to enter your password twice<br />
===Installing Slack on department machines ===<br />
====Ubuntu====<br />
# Download "Slack.deb" from:<br />
https://slack.com/intl/en-gb/downloads/linux<br />
<br />
(NB you need to search a bit for the .deb file as the default download is a .rpm. As at 2025/01/25 I found '''slack-desktop-4.41.105-amd64.deb''')<br />
# <li value="2"> Make a directory and run dpkg replacing the with the appropriate file name. <br />
mkdir /scratch/<b>crsid</b>/slack<br />
dpkg -x Slack.deb /scratch/<b>crsid</b>/slack<br />
# <li value="3"> Install the desktop shortcut by pasting the following text into '''~/.local/share/applications/slack.desktop'''<br />
[Desktop Entry]<br />
Type=Application<br />
Exec=/scratch/<b>crsid</b>/slack/usr/lib/slack/slack %U<br />
Icon=/scratch/<b>crsid</b>/slack/usr/share/pixmaps/slack.png<br />
Name=Slack<br />
Terminal=false<br />
StartupWMClass=Slack<br />
Comment=Slack Desktop<br />
GenericName=Slack Client for Linux<br />
StartupNotify=true<br />
Categories=GNOME;GTK;Network;InstantMessaging;<br />
MimeType=x-scheme-handler/slack;<br />
# <li value="4"> Run to register slack://foo.bar urls (necessary for browser integration with the desktop app)<br />
xdg-mime default launch-slack.desktop x-scheme-handler/slack<br />
# <li value="5"> Log out then in and it should show up in the search bar (Windows button). Right click to pin to favorites (task bar)<br />
Make sure you've replaced "crsid" with your crsid.<br />
<br />
= Useful Software =<br />
# Using [[QChem]]<br />
# Using [[QCMagic]]<br />
# [[SimpleDMC]]<br />
# [[MRCC]]<br />
# [[GAMESS]]<br />
<br />
= Useful Information =<br />
# Guidelines on [[Code Review]]<br />
# How to do things relating to [[HANDE]]<br />
# How to run PySCF or other [[Python software on Archer]]<br />
# How to run QChem on [[darwin]]<br />
# Where to get [[Travel Money]]<br />
# Backed-up [[Storage]]<br />
# [[How to get IQMol to run a local version of Q-Chem via SSH]]<br />
# [[Slow ubuntu dash]]<br />
# [[Persistent X]] sessions for remote working<br />
# [[Paper submission]]<br />
# [[Getting Started with cerebro]]<br />
# [[Things to do before leaving]]<br />
# [[The Ten Git-mmandments]]: what NOT to do<br />
# Mathematical Physics Lectures by Frederic Schuller: [https://www.youtube.com/playlist?list=PLPH7f_7ZlzxTi6kS4vCmv4ZKm9u8g5yic Geometrical Anatomy of Theoretical Physics] and [https://www.youtube.com/playlist?list=PLPH7f_7ZlzxQVx5jRjbfRGEzWY_upS5K6 Lectures on Quantum Theory]<br />
# Mathematical Physics Lectures by Carl Bender: [https://www.youtube.com/playlist?list=PL43B1963F261E6E47 Perturbation and Asymptotic Series]<br />
<br />
= [[Archiving_data | Archiving data for the university repository]] =<br />
<br />
= [[Website_to_do | To-do list for the Thom Group Website]] =<br />
<br />
= [[Group_activities | Group Activities]] =<br />
<br />
= To-do list for the Wiki=<br />
<br />
- Sandbox for safe editing : [[Sandbox| Sandbox]] <br />
<br />
- A pretty picture<br />
<br />
- A "How to:" page on setting up cygwin, ssh keys and general bash commands what are helpful<br />
<br />
- A "How to:" page on using qchem<br />
<br />
- <s>A Pretty picture for the $wgLogo</s></div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1302
Computer and Storage List
2025-01-30T07:58:24Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable sortable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Software<br />
!Purchased<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|2017<br />
|-<br />
|hypatia<br />
|G.05<br />
|NCP [Doug, Tom, Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.6<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, George [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qcsetup.bash<br />
|2015<br />
|-<br />
|gritstone<br />
|UG11<br />
|Lijun, [Theo, Brian]<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|moonraker<br />
|UG03a<br />
|Charlie [Moritz, Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|2016<br />
|-<br />
|obsidian<br />
|378<br />
|Bence [Eline, Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|<br />
|<br />
|2016<br />
|-<br />
|hylas<br />
|378<br />
|Rowan [Juan, Fabio]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2016<br />
|-<br />
|cerberus<br />
|UG11<br />
|Alex, Bence<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|110<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
|2017<br />
|-<br />
|chesterian<br />
|360<br />
|Reka, [Daniel, Bang, Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|2017<br />
|-<br />
|behemoth<br />
|378<br />
|[Yi, Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|/scratch2 has 18Tb of scratch<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc<br />
|2020<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|UG03A<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2021<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|<br />
|<br />
|2022<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 3 [currently]<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qchemsetup.bash<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc_2023<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|Cacade Lake 56 x 672<br />
76 x 544 Ice Lake <br />
|2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz<br />
|192 or 384GB<br />
256 or 512GB<br />
|Rocky Linux 8 SLURM queuing (36h max)<br />
|<br />
|Free core hours are available - talk to AJWT<br />
|<b>QChem</b><br />
source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
Machine status can be monitored at : https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
If you can't find any fiiles in /scratch/$USER/thom-fs-common you might need to authenticate with a password. You can do this if you are using key authentication with<br />
<br />
ssh -oPubkeyauthentication=no localhost<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1301
Computer and Storage List
2025-01-30T07:57:24Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable sortable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Software<br />
!Purchased<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|2017<br />
|-<br />
|hypatia<br />
|G.05<br />
|NCP [Doug, Tom, Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.6<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, George [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qcsetup.bash<br />
|2015<br />
|-<br />
|gritstone<br />
|UG11<br />
|Lijun, [Theo, Brian]<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|moonraker<br />
|UG03a<br />
|Charlie [Moritz, Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|2016<br />
|-<br />
|obsidian<br />
|378<br />
|Bence [Eline, Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|<br />
|<br />
|2016<br />
|-<br />
|hylas<br />
|378<br />
|Rowan [Juan, Fabio]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2016<br />
|-<br />
|cerberus<br />
|UG11<br />
|Alex, Bence<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|110<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
|2017<br />
|-<br />
|chesterian<br />
|UG03A<br />
|Reka, [Daniel, Bang, Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|2017<br />
|-<br />
|behemoth<br />
|378<br />
|[Yi, Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|/scratch2 has 18Tb of scratch<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc<br />
|2020<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|UG03A<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2021<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|<br />
|<br />
|2022<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 3 [currently]<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qchemsetup.bash<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc_2023<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|Cacade Lake 56 x 672<br />
76 x 544 Ice Lake <br />
|2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz<br />
|192 or 384GB<br />
256 or 512GB<br />
|Rocky Linux 8 SLURM queuing (36h max)<br />
|<br />
|Free core hours are available - talk to AJWT<br />
|<b>QChem</b><br />
source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
Machine status can be monitored at : https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
If you can't find any fiiles in /scratch/$USER/thom-fs-common you might need to authenticate with a password. You can do this if you are using key authentication with<br />
<br />
ssh -oPubkeyauthentication=no localhost<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1300
Computer and Storage List
2025-01-30T07:56:47Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable sortable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Software<br />
!Purchased<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|2017<br />
|-<br />
|hypatia<br />
|G.05<br />
|NCP [Doug, Tom, Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.6<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, George [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qcsetup.bash<br />
|2015<br />
|-<br />
|gritstone<br />
|UG11<br />
|Lijun, [Theo, Brian]<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|moonraker<br />
|UG11<br />
|Charlie [Moritz, Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|2016<br />
|-<br />
|obsidian<br />
|378<br />
|Bence [Eline, Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|<br />
|<br />
|2016<br />
|-<br />
|hylas<br />
|378<br />
|Rowan [Juan, Fabio]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2016<br />
|-<br />
|cerberus<br />
|UG11<br />
|Alex, Bence<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|110<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
|2017<br />
|-<br />
|chesterian<br />
|UG03A<br />
|Reka, [Daniel, Bang, Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|2017<br />
|-<br />
|behemoth<br />
|378<br />
|[Yi, Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|/scratch2 has 18Tb of scratch<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc<br />
|2020<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|UG03A<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2021<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|<br />
|<br />
|2022<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 3 [currently]<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qchemsetup.bash<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc_2023<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|Cacade Lake 56 x 672<br />
76 x 544 Ice Lake <br />
|2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz<br />
|192 or 384GB<br />
256 or 512GB<br />
|Rocky Linux 8 SLURM queuing (36h max)<br />
|<br />
|Free core hours are available - talk to AJWT<br />
|<b>QChem</b><br />
source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
Machine status can be monitored at : https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
If you can't find any fiiles in /scratch/$USER/thom-fs-common you might need to authenticate with a password. You can do this if you are using key authentication with<br />
<br />
ssh -oPubkeyauthentication=no localhost<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1264
Computer and Storage List
2024-09-25T09:55:20Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable sortable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Software<br />
!Purchased<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|2017<br />
|-<br />
|hypatia<br />
|G.05<br />
|NCP [Doug, Tom, Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.6<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, George [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qcsetup.bash<br />
|2015<br />
|-<br />
|gritstone<br />
|UG03a<br />
|Lijun, [Theo, Brian]<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|moonraker<br />
|UG11<br />
|Charlie [Moritz, Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|2016<br />
|-<br />
|obsidian<br />
|378<br />
|Bence [Eline, Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|<br />
|<br />
|2016<br />
|-<br />
|hylas<br />
|378<br />
|Rowan [Juan, Fabio]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|64GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2016<br />
|-<br />
|cerberus<br />
|UG11<br />
|Alex, Bence<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|110<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
|2017<br />
|-<br />
|chesterian<br />
|UG03A<br />
|Reka, [Daniel, Bang, Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|128GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<b>QChem</b><br />
. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|2017<br />
|-<br />
|behemoth<br />
|378<br />
|[Yi, Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|/scratch2 has 18Tb of scratch<br />
|<b>QChem</b><br />
source /home/maf63/qchem-public/qcsetup<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc<br />
|2020<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|UG03A<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2021<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|<br />
|<br />
|2022<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/hynl2/code/qchemsetup.bash<br />
<br />
<b>MRCC</b><br />
<br />
source /home/ajwt3/code/mrcc_2023<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|Cacade Lake 56 x 672<br />
76 x 544 Ice Lake <br />
|2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz<br />
|192 or 384GB<br />
256 or 512GB<br />
|Rocky Linux 8 SLURM queuing (36h max)<br />
|<br />
|<br />
|<b>QChem</b><br />
source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|<b>QChem</b><br />
source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
Machine status can be monitored at : https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
If you can't find any fiiles in /scratch/$USER/thom-fs-common you might need to authenticate with a password. You can do this if you are using key authentication with<br />
<br />
ssh -oPubkeyauthentication=no localhost<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1239
Computer and Storage List
2024-03-25T14:32:39Z
<p>Lm554: </p>
<hr />
<div>=Computer List=<br />
{| class="wikitable sortable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
!Purchased<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|2017<br />
|-<br />
|hypatia<br />
|G.05<br />
|NCP [Doug, Tom, Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.6<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|serenity<br />
|G.05<br />
|Andreea, George [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|2015<br />
|-<br />
|gritstone<br />
|UG03a<br />
|Lijun, Theo [Brian]<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|moonraker<br />
|UG11<br />
|Haoshan [Moritz, Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|2016<br />
|-<br />
|obsidian<br />
|378<br />
|Bence [Eline, Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|<br />
|<br />
|2016<br />
|-<br />
|hylas<br />
|378<br />
|Rowan [Juan, Fabio]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2016<br />
|-<br />
|cerberus<br />
|UG11<br />
|Alex, Bence<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|110<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|2017<br />
|-<br />
|chesterian<br />
|UG03A<br />
|Daniel, [Bang, Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|2017<br />
|-<br />
|behemoth<br />
|378<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|2020<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|UG03A<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2021<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|<br />
|<br />
|2022<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
If you can't find any fiiles in /scratch/$USER/thom-fs-common you might need to authenticate with a password. You can do this if you are using key authentication with<br />
<br />
ssh -oPubkeyauthentication=no localhost<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1238
Computer and Storage List
2024-03-22T10:13:19Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable sortable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
!Purchased<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|2017<br />
|-<br />
|hypatia<br />
|G.05<br />
|NCP [Doug, Tom, Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.6<br />
|<br />
|<br />
|<br />
|2014<br />
|-<br />
|serenity<br />
|G.05<br />
|Andreea, George [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|2015<br />
|-<br />
|gritstone<br />
|UG03a<br />
|Lijun, Theo [Brian]<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2015<br />
|-<br />
|moonraker<br />
|UG03A<br />
|Haoshan [Moritz, Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|2016<br />
|-<br />
|obsidian<br />
|378<br />
|Bence [Eline, Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|<br />
|<br />
|2016<br />
|-<br />
|hylas<br />
|378<br />
|Rowan [Juan, Fabio]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2016<br />
|-<br />
|cerberus<br />
|UG11<br />
|Alex, Bence<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|110<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|2017<br />
|-<br />
|chesterian<br />
|UG03A<br />
|Daniel, [Bang, Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|2017<br />
|-<br />
|behemoth<br />
|378<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|2020<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|UG03A<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 20.04<br />
|<br />
|<br />
|<br />
|2021<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|<br />
|<br />
|2022<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
If you can't find any fiiles in /scratch/$USER/thom-fs-common you might need to authenticate with a password. You can do this if you are using key authentication with<br />
<br />
ssh -oPubkeyauthentication=no localhost<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1102
Computer and Storage List
2023-04-11T15:30:06Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|-<br />
|hypatia<br />
|356<br />
|Doug, Tom, [Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Moritz [Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|G.05<br />
|Eline [Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|-<br />
|hylas<br />
|378<br />
|Juan, Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|?<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|chesterian<br />
|362<br />
|Daniel, Bang, [Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|378<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1101
Computer and Storage List
2023-04-11T15:29:42Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|-<br />
|hypatia<br />
|356<br />
|Doug, Tom, [Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Moritz [Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|G.05<br />
|Eline [Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|-<br />
|hylas<br />
|378<br />
|Juan, Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|?<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|chesterian<br />
|362<br />
|Daniel, Bang, [Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1100
Computer and Storage List
2023-04-11T15:29:07Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|-<br />
|hypatia<br />
|356<br />
|Doug, Tom, [Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Moritz [Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|G.05<br />
|Eline [Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|-<br />
|hylas<br />
|378<br />
|Juan, Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|?<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|chesterian<br />
|376<br />
|Daniel, Bang, [Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1099
Computer and Storage List
2023-04-11T15:27:42Z
<p>Lm554: /* Computer List */</p>
<hr />
<div>=Computer List=<br />
{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash NB(22/12/22) non-canonical RHF integral dumps may be incorrect (use a UHF calc and read it in to RHF).<br />
|-<br />
|hypatia<br />
|356<br />
|Doug, Tom, [Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Moritz [Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|G.05<br />
|Eline [Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 20.04.5<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|-<br />
|hylas<br />
|378<br />
|Juan, Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|145<br />
|Jack, [Theo, King, David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|chesterian<br />
|376<br />
|Daniel, Bang, [Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 20.04.5<br />
|<br />
|<br />
|source /home/maf63/qchem-public/qcsetup<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 20.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=1047
Computer and Storage List
2022-10-03T12:43:15Z
<p>Lm554: </p>
<hr />
<div>=Computer List=<br />
{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|356<br />
|Doug, Tom, [Anna]<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, [César]<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Moritz [Max, Nick<br />
Benjamin]<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|145<br />
|Eline [Lila, Isha, Zian]<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|-<br />
|hylas<br />
|378<br />
|Juan, Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|145<br />
|Theo, King, [David]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|-<br />
|chesterian<br />
|362<br />
|Daniel, Bang, [Tarik]<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Yi [Brian, Arta]<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|topaz<br />
|360<br />
|Lila<br />
|8<br />
|Intel Core i9-11900 2.5GHz 8 Core<br />
|128GB<br />
|Ubuntu 20.04<br />
|NVIDIA GeForce RTX 3080 <br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/code/qchemsetup.bash<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|2.3T<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom<br />
|6144Gb<br />
|Read-only<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=993
Computer and Storage List
2022-06-30T09:28:21Z
<p>Lm554: </p>
<hr />
<div>=Computer List=<br />
{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|356<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|376<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 20.04.4<br />
|<br />
|<br />
|source /home/hynl2/code/qcsetup.bash<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|145<br />
|Lila, Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|NVIDIA GeForce GTX 750 Ti <br />
(Compute Capability 5.0)<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|145<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|-<br />
|chesterian<br />
|362<br />
|Daniel, Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Brian, Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|<br />
|<br />
| source /home/hynl2/.qcsetup<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|<br />
|<br />
|source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|<br />
|<br />
|source /home/maf63/code/qcsetup.sh<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.<br />
<br />
=Storage=<br />
A common cause of running out of storage on your workstation is anaconda which puts stuff in /home. This can be safely moved to /scratch and a symbolic link.<br />
<br />
cd $HOME<br />
mv .conda /scratch/$USER<br />
ln -s /scratch/$USER/.conda<br />
<br />
To find out how much storage you have available and what files/directories are taking up space, the following commands are useful. The first one shows how much space is used/available on each partition, and the second shows the size of everything in the current directory.<br />
<br />
df -h<br />
du -sh * | sort -hr<br />
<br />
{| class="wikitable"<br />
!Name<br />
!Type<br />
!Amount<br />
!Notes<br />
|-<br />
|/home/$USER<br />
|local disk<br />
|~50Gb per person (changed to ~100GB after upgrade to 20.04)<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER<br />
|local disk<br />
|~1Tb+ depending on computer<br />
|NOT BACKED UP<br />
|-<br />
|/scratch/$USER/thom-fs-nethome <br />
/scratch/$USER/thom-fs-common<br />
|Chemistry network drive<br />
|526Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|/scratch/$USER/ifs-thom<br />
|UIS IFS mount<br />
|6144Gb<br />
|Backed up with snapshots (24h+30d+12m)- avoid too much churn<br />
|-<br />
|/scratch/$USER/theory-fs<br />
|Chemistry network drive<br />
|~50Gb per person<br />
|Backed up with snapshots - Theory RIG policy<br />
|-<br />
|cerebro:/filestore<br />
|Local RAID array<br />
|36950Gb<br />
|Backed up with snapshots - Theory RIG policy<br />
|}<br />
<br />
=Theory RIG backup policy=<br />
From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq<br />
<br />
have a few backups taken over the last 24 hours<br />
<br />
then, about one backup per day for the previous week<br />
<br />
then, about one backup per week for the previous month<br />
<br />
then, about one backup per month for the previous few months</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=928
Computer and Storage List
2022-03-01T12:01:55Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|356<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|moonraker<br />
|145<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|145<br />
|Lila, Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|145<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|-<br />
|chesterian<br />
|145<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Brian, Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|chiron<br />
|360<br />
|Chiara<br />
|10<br />
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz<br />
|96GB<br />
|Ubuntu 18.04.6<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=907
Computer and Storage List
2021-09-28T15:22:41Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|356<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|145<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|145<br />
|Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|145<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Brian, Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=906
Computer and Storage List
2021-09-28T12:19:40Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|145<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|145<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|145<br />
|Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|145<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|145<br />
|Brian, Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=871
Computer and Storage List
2021-07-13T14:41:33Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|145<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|145<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|145<br />
|Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=870
Computer and Storage List
2021-07-13T14:41:14Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|145<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|145<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|374<br />
|Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=869
Computer and Storage List
2021-07-13T14:40:57Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|145<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|145<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|380<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|374<br />
|Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=868
Computer and Storage List
2021-07-13T14:40:26Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
| Tests<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|145<br />
|Anna<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|356<br />
|Brian<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|380<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|374<br />
|Isha, Zian<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|<br />
|<br />
|. /home/cbh31/code/qcsetup.public/qcselectversion.sh<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=848
Computer and Storage List
2021-05-12T12:33:04Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
|Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|<br />
|Elizabeth<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|<br />
|Hang<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|374<br />
|Isha<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=847
Computer and Storage List
2021-05-11T09:53:20Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
|Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|<br />
|Elizabeth<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|<br />
|Hang<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|<br />
|Isha<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=844
Computer and Storage List
2021-04-14T15:09:54Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
|Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|<br />
|Elizabeth<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|<br />
|Hang<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|<br />
|Isha<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|380<br />
|Bang, Tarik<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554
https://wikis.ch.cam.ac.uk/thom/wiki/index.php?title=Computer_and_Storage_List&diff=843
Computer and Storage List
2021-04-14T15:09:16Z
<p>Lm554: </p>
<hr />
<div>{| class="wikitable"<br />
!name<br />
!office<br />
!user<br />
!cores<br />
!processor<br />
!RAM<br />
!OS<br />
!Video Ports<br />
!Displays<br />
!Q-Chem?<br />
|-<br />
|carpathia<br />
|379<br />
|Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|liminal<br />
|379<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|For FCIDUMPS: export QC=qclocal; . ~ajwt3/code/qchem/qcsetup.bash<br />
|-<br />
|hypatia<br />
|<br />
|Elizabeth<br />
|6<br />
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz<br />
|32GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|serenity<br />
|378<br />
|Andreea, César<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04<br />
|<br />
|<br />
|-<br />
|sandstone<br />
|378<br />
|Kripa, Tiger<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|<br />
|-<br />
|gritstone<br />
|<br />
|Hang<br />
|6<br />
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz<br />
|32GB<br />
|Ubuntu 16.04.4<br />
|-<br />
|moonraker<br />
|<br />
|Nick Lee<br />
Benjamin<br />
|4<br />
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz<br />
|64GB<br />
|Ubuntu 18.04.5<br />
|<br />
|<br />
|export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup<br />
|-<br />
|obsidian<br />
|<br />
|Isha<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 18.04<br />
|-<br />
|hylas<br />
|378<br />
|Fabio<br />
|6<br />
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz<br />
|32GB<br />
|Ubuntu 16.04.7<br />
|<br />
|-<br />
|cerberus<br />
|<br />
|Alex<br />
|6<br />
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz<br />
|32GB<br />
|CentOS 7 [FPGA development board host]<br />
|-<br />
|chucksty<br />
|358<br />
|David<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|chesterian<br />
|<br />
|Bang, Tarik<br />
|380<br />
|6<br />
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz<br />
|64GB<br />
|Ubuntu 16.04.3<br />
|-<br />
|behemoth<br />
|380<br />
|Arta<br />
|8<br />
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz<br />
|256GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|nemesis<br />
|378<br />
|Constance<br />
|6<br />
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz<br />
|16GB<br />
|Ubuntu 18.04.5<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]<br />
|<br />
|Alavi & Thom Groups<br />
|12 x 20<br />
16 x 8<br />
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br />
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz<br />
|48GB<br />
64GB<br />
|Rocks 6.2 (CentOS 6.9) SLURM queuing<br />
|-<br />
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]<br />
|<br />
|University Tier-2<br />
|32 x 1152<br />
56 x 672<br />
|2x Intel(R) Xeon Gold CPU 6142 @ 2.60GHz<br />
2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br />
|192 or 384GB<br />
192 or 384GB<br />
|Scientific Linux release 7.9 (Nitrogen) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]<br />
|<br />
|CUC3 Group cluster<br />
|40 x 20<br />
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]<br />
|<br />
|CUC3 Group cluster<br />
|(8 nVidia V100 + 32 CPU) x 2<br />
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz<br />
|192GB<br />
|CentOS Linux release 7.9.2009 (Core) SLURM queuing<br />
|-<br />
|[https://www.archer2.ac.uk/ archer-2]<br />
|<br />
|National Tier-1 Supercomputer<br />
| 128 x 5848<br />
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz<br />
|256GB and 512GB<br />
|<br />
|-|}<br />
<br />
=Notes=<br />
<br />
To find out your OS version, run <br />
<br />
lsb_release -a<br />
<br />
To determine the RAM, run<br />
<br />
head -1 /proc/meminfo<br />
<br />
To find out core counts, run<br />
<br />
cat /proc/cpuinfo <br />
<br />
NB the number of 'processors' may be different from the number of cores owing to hyperthreading. The 'cpu cores' value is the one to take for single CPU machines.<br />
<br />
[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.<br />
<br />
[https://www.ch.cam.ac.uk/computing/group-computer-representatives Group computer reps] can manage group entries in the department [https://chemdb.ch.cam.ac.uk/hotwire3/chemistry/ database] and there's a [https://apps.ch.cam.ac.uk/computer-reps/group-computers.php hardware inventory] and a [https://apps.ch.cam.ac.uk/space-management/space-report.php space report] too.</div>
Lm554