Computer and Storage List: Difference between revisions

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=Computer List=
=Computer List=

{| class="wikitable sortable"
==Local machines==
!name
{| class="wikitable sortable" style="width:100%;"
!office
|+ Group workstations
!info updated
! name
!user
! office
!cores
! info updated
!processor
! user
!RAM
! cores
!OS
! processor
!Video Ports
! RAM
!Displays
! OS
!Software
! Video Ports
!Purchased
! Displays
! Software
! Purchased
|-
|-
|carpathia
| carpathia
|379
| 379
|
|
| Tests
| Tests
|6
| 6
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz
| Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz
|32GB
| 32GB
|Ubuntu 20.04.5
| Ubuntu 20.04.5
|
|
|
|
|
|
|2014
| 2014
|-
|-
|liminal
| liminal
|379
| 379
|
|
|Alex
| Alex
|6
| 6
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz
| Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz
|128GB
| 128GB
|Ubuntu 20.04.5
| Ubuntu 20.04.5
|
|
|
|
| <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).
|<b>QChem</b>
| 2017
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).
|2017
|-
|-
|hypatia
| hypatia
|G.05
| G.05
|
|
|NCP [Doug, Tom, Anna]
| NCP [Doug, Tom, Anna]
|6
| 6
|Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz
| Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz
|32GB
| 32GB
|Ubuntu 20.04.6
| Ubuntu 20.04.6
|
|
|
|
|
|
|2014
| 2014
|-
|-
|serenity
| serenity
|376
| 376
|
|
|Andreea
| Andreea
|6
| 6
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz
| Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz
|64GB
| 64GB
|Ubuntu 22.04
| Ubuntu 22.04
|
|
|
|
|
|
|2015
| 2015
|-
|-
|sandstone
| sandstone
|UG03a
| UG03a
|01/04/2025
| 01/04/2025
|Divye, Petar [Kripa]
| Divye, Petar [Kripa]
|6
| 6
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz
| Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz
|32GB
| 32GB
|Ubuntu 22.04.5
| Ubuntu 22.04.5
| GTX 750 Ti
| GTX 750 Ti
|
|
|<b>QChem</b>
| <b>QChem</b><br>source /home/hynl2/code/qcsetup.bash
| 2015
source /home/hynl2/code/qcsetup.bash
|2015
|-
|-
|gritstone
| gritstone
|UG11
| UG11
|Offline 30/6/25
| Offline 30/6/25
|Lijun, [Theo, Brian]
| Lijun, [Theo, Brian]
|6
| 6
|Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz
| Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz
|32GB
| 32GB
|Ubuntu 20.04
| Ubuntu 20.04
|
|
|
|
|
|
|2015
| 2015
|-
|-
|moonraker
| moonraker
|UG03a
| UG03a
|
|
|Nestor [Charlie, Moritz, Max, Nick
| Nestor [Charlie, Moritz, Max, Nick Benjamin]
| 4
Benjamin]
| Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz
|4
| 64GB
|Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz
| Ubuntu 20.04.5
|64GB
|Ubuntu 20.04.5
|
|
|
|
| <b>QChem</b><br>export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup
|<b>QChem</b>
| 2016
export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup
|2016
|-
|-
|obsidian
| obsidian
|378
| 378
|28/04/2025
| 28/04/2025
|Tamara [Bence,Eline, Lila, Isha, Zian]
| Tamara [Bence,Eline, Lila, Isha, Zian]
|6
| 6
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz
| Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz
|64GB
| 64GB
|Ubuntu 22.04.5
| Ubuntu 22.04.5
|NVIDIA GeForce GTX 750 Ti
| NVIDIA GeForce GTX 750 Ti<br>(Compute Capability 5.0)
(Compute Capability 5.0)
|
|
|
|
|2016
| 2016
|-
|-
|hylas
| hylas
|378
| 378
|
|
|Rowan, Tom [Juan, Fabio]
| Rowan, Tom [Juan, Fabio]
|6
| 6
|Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz
| Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz
|64GB
| 64GB
|Ubuntu 20.04
| Ubuntu 20.04
|
|
|
|
|
|
|2016
| 2016
|-
|-
|cerberus
| cerberus
|UG11
| UG11
|
| Alex, Bence
| 6
| Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz
| 32GB
| CentOS 7 [FPGA development board host]
|
|
|
|
|
|Alex, Bence
|6
|Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz
|32GB
|CentOS 7 [FPGA development board host]
|-
|-
|chucksty
| chucksty
|110
| 110
|
|
|Jack, [Theo, King, David]
| Jack, [Theo, King, David]
|6
| 6
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz
| Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz
|128GB
| 128GB
|Ubuntu 20.04.5
| Ubuntu 20.04.5
|
|
|
|
|<b>QChem</b>
| <b>QChem</b><br>source /home/maf63/qchem-public/qcsetup
| 2017
source /home/maf63/qchem-public/qcsetup
|2017
|-
|-
|chesterian
| chesterian
|360
| 360
|
|
|Reka, [Daniel, Bang, Tarik]
| Reka, [Daniel, Bang, Tarik]
|6
| 6
|Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz
| Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz
|128GB
| 128GB
|Ubuntu 20.04.5
| Ubuntu 20.04.5
|
|
|
|
| <b>QChem</b><br>. /home/cbh31/code/qcsetup.public/qcselectversion.sh
|<b>QChem</b>
| 2017
. /home/cbh31/code/qcsetup.public/qcselectversion.sh
|2017
|-
|-
|behemoth
| behemoth
|378
| 378
|
|
|[Yi, Brian, Arta]
| [Yi, Brian, Arta]
|8
| 8
|Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz
| Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz
|256GB
| 256GB
|Ubuntu 20.04.5
| Ubuntu 20.04.5
|
|
|/scratch2 has 18Tb of scratch
| /scratch2 has 18Tb of scratch
| <b>QChem</b><br>source /home/maf63/qchem-public/qcsetup<br><br><b>MRCC</b><br>source /home/ajwt3/code/mrcc
|<b>QChem</b>
| 2020
source /home/maf63/qchem-public/qcsetup

<b>MRCC</b>

source /home/ajwt3/code/mrcc
|2020
|-
|-
|nemesis
| nemesis
|378
| 378
|Retired 2025
| Retired 2025
|Constance
| Constance
|6
| 6
|Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz
| Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz
|16GB
| 16GB
|Ubuntu 20.04.5
| Ubuntu 20.04.5
|
|
|
|
|-
|-
|chiron
| chiron
|UG03A
| UG03A
|
|
|Chiara
| Chiara
|10
| 10
|Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz
| Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz
|96GB
| 96GB
|Ubuntu 20.04
| Ubuntu 20.04
|
|
|
|
|
|
|2021
| 2021
|-
|-
|topaz
| topaz
|360
| 360
|
|
|Lila
| Lila
|8
| 8
|Intel Core i9-11900 2.5GHz 8 Core
| Intel Core i9-11900 2.5GHz 8 Core
|128GB
| 128GB
|Ubuntu 20.04
| Ubuntu 20.04
|NVIDIA GeForce RTX 3080
| NVIDIA GeForce RTX 3080
|
|
|
|
|2022
| 2022
|-
|-
|charon
| charon
|378
| 378
|
|
|Bence
| Bence
|16(Physical) 32 Hyperthreaded
| 16(Physical) 32 Hyperthreaded
|AMD Ryzen 9 9950X3D CPU @ 4.3-5.7GHz
| AMD Ryzen 9 9950X3D CPU @ 4.3-5.7GHz
|128GB
| 128GB
|Ubuntu 24.04 (Experimental)
| Ubuntu 24.04 (Experimental)
|NVIDIA GeForce RTX 5060
| NVIDIA GeForce RTX 5060
|/fastscratch has a read speed of 29GB/s, there is no quota, be nice.
| /fastscratch has a read speed of 29GB/s, there is no quota, be nice.
| <b>QChem</b><br>module load qchem/qchem-gnu<br>Will publish usage notes at some point.
|<b>QChem</b>
| 2025
module load qchem/qchem-gnu
Will publish usage notes at some point.
|2025
|-
|-
|slate
| slate
|UG03a
| UG03a
|
|
|Dylan
| Dylan
|16
| 16
|AMD Ryzen 9 5950X CPU @ 3.4GHz
| AMD Ryzen 9 5950X CPU @ 3.4GHz
|128GB
| 128GB
|Ubuntu 22.04
| Ubuntu 22.04
|
|
|
|
|
|
|2025
| 2025
|}

==Shared compute resources==
{| class="wikitable sortable" style="width:100%;"
|+ Shared systems
! name
! office
! info updated
! user
! cores
! processor
! RAM
! OS
! Video Ports
! Displays
! Software
! Purchased
|-
|-
|[https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]
| [https://www.ch.cam.ac.uk/computing/cerebro-compute-server cerebro]
|
|
|
|
|Alavi & Thom Groups
| Alavi & Thom Groups
|12 x 20
| 12 x 20<br>16 x 3 [currently]
| 2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz<br>2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz
16 x 3 [currently]
| 24GB<br>64GB
|2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz
| Rocks 6.2 (CentOS 6.9) SLURM queuing
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz
|24GB
64GB
|Rocks 6.2 (CentOS 6.9) SLURM queuing
|
|
|
|
| <b>QChem</b><br>source /home/hynl2/code/qchemsetup.bash<br>source /sharedscratch/bc528/qchem/qcsetup.bash<br><br><b>MRCC</b><br>source /home/ajwt3/code/mrcc_2023
|<b>QChem</b>
|
source /home/hynl2/code/qchemsetup.bash
source /sharedscratch/bc528/qchem/qcsetup.bash
<b>MRCC</b>

source /home/ajwt3/code/mrcc_2023
|-
|-
|[https://www.hpc.cam.ac.uk/high-performance-computing CSD3]
| [https://www.hpc.cam.ac.uk/high-performance-computing CSD3]
|
|
|
| University Tier-2
| Cacade Lake 56 x 672<br>76 x 544 Ice Lake
| 2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz<br>2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz
| 192 or 384GB<br>256 or 512GB
| Rocky Linux 8 SLURM queuing (36h max)
|
|
| Free core hours are available - talk to AJWT
|University Tier-2
| <b>QChem</b><br>source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash
|Cacade Lake 56 x 672
76 x 544 Ice Lake
|2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz
2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz
|192 or 384GB
256 or 512GB
|Rocky Linux 8 SLURM queuing (36h max)
|
|
|Free core hours are available - talk to AJWT
|<b>QChem</b>
source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash
|-
|-
|[https://www.ch.cam.ac.uk/computing/nest-compute-server nest]
| [https://www.ch.cam.ac.uk/computing/nest-compute-server nest]
|
|
|
|
|CUC3 Group cluster
| CUC3 Group cluster
|40 x 20
| 40 x 20
|2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz
| 2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz
|192GB
| 192GB
|CentOS Linux release 7.9.2009 (Core) SLURM queuing
| CentOS Linux release 7.9.2009 (Core) SLURM queuing
|
|
|
|
| <b>QChem</b><br>source /home/maf63/code/qcsetup.sh<br><br>source /sharedscratch/bc528/qchem/qcsetup.bash
|<b>QChem</b>
|
source /home/maf63/code/qcsetup.sh

source /sharedscratch/bc528/qchem/qcsetup.bash
|-
|-
|[https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]
| [https://www.ch.cam.ac.uk/computing/rogue-gpu-server rogue]
|
|
| CUC3 Group cluster
| (8 nVidia V100 + 32 CPU) x 2
| 2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz
| 192GB
| CentOS Linux release 7.9.2009 (Core) SLURM queuing
|
|
|
|
|
|
|CUC3 Group cluster
|(8 nVidia V100 + 32 CPU) x 2
|2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz
|192GB
|CentOS Linux release 7.9.2009 (Core) SLURM queuing
|-
|-
|[https://www.archer2.ac.uk/ archer-2]
| [https://www.archer2.ac.uk/ archer-2]
|
|
|
|National Tier-1 Supercomputer
| National Tier-1 Supercomputer
| 128 x 5848
| 128 x 5848
|2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz
| 2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz
|256GB and 512GB
| 256GB and 512GB
|
|
|
|
|
|
|}
|}


==Text currently embedded in the header in the source==
Machine status can be monitored at : https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/
<pre>
Automated construction of hHF states from dissociated atoms

tetracene noci calcs

NOCI in a larger context - water clusters

pysurf for dynamics - with NOCI? Shirin Faraji

NOCI + Piris Global Natural Orbital Functioonal

CCMC+f12 - generate the 3-e integrals from libint? Use FOrm like Ten-NO pTC2.

To Code: AFQM
</pre>

Machine status can be monitored at: [https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/]

=Notes=

To find out your OS version, run

<code>lsb_release -a</code>

To determine the RAM, run

<code>head -1 /proc/meminfo</code>

To find out core counts, run

<code>cat /proc/cpuinfo</code>

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.

[http://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/ Hobbit] may also have some useful information.

[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.

=Storage=

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.

<code>cd $HOME</code><br>
<code>mv .conda /scratch/$USER</code><br>
<code>ln -s /scratch/$USER/.conda</code>

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.

<code>df -h</code><br>
<code>du -sh * | sort -hr</code>

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

<code>ssh -oPubkeyauthentication=no localhost</code>

{| class="wikitable" style="width:100%;"
|+ Storage summary
! Name
! Type
! Amount
! Notes
|-
| /home/$USER
| local disk
| ~50Gb per person (changed to ~100GB after upgrade to 20.04)
| Backed up with snapshots - Theory RIG policy
|-
| /scratch/$USER
| local disk
| ~1Tb+ depending on computer
| NOT BACKED UP
|-
| /scratch/$USER/thom-fs-nethome<br>/scratch/$USER/thom-fs-common
| Chemistry network drive
| 2.3T
| Backed up with snapshots - Theory RIG policy
|-
| /scratch/$USER/ifs-thom
| Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom
| 6144Gb
| Read-only
|-
| /scratch/$USER/theory-fs
| Chemistry network drive
| ~50Gb per person
| Backed up with snapshots - Theory RIG policy
|-
| cerebro:/filestore
| Local RAID array
| 36950Gb
| Backed up with snapshots - Theory RIG policy
|}

=Theory RIG backup policy=
From [https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq]

* have a few backups taken over the last 24 hours
* then, about one backup per day for the previous week
* then, about one backup per week for the previous month
* then, about one backup per month for the previous few months


=Notes=
=Notes=

Revision as of 10:07, 25 March 2026

Computer List

Local machines

Group workstations
name office info updated user cores processor RAM OS Video Ports Displays Software Purchased
carpathia 379 Tests 6 Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz 32GB Ubuntu 20.04.5 2014
liminal 379 Alex 6 Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz 128GB Ubuntu 20.04.5 QChem
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). 		2017
hypatia G.05 NCP [Doug, Tom, Anna] 6 Intel(R) Core(TM) i7-3930K CPU @ 3.20GHz 32GB Ubuntu 20.04.6 2014
serenity 376 Andreea 6 Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz 64GB Ubuntu 22.04 2015
sandstone UG03a 01/04/2025 Divye, Petar [Kripa] 6 Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz 32GB Ubuntu 22.04.5 GTX 750 Ti QChem
source /home/hynl2/code/qcsetup.bash 		2015
gritstone UG11 Offline 30/6/25 Lijun, [Theo, Brian] 6 Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz 32GB Ubuntu 20.04 2015
moonraker UG03a Nestor [Charlie, Moritz, Max, Nick Benjamin] 4 Intel(R) Xeon(R) CPU E3-1270 v5 @ 3.60GHz 64GB Ubuntu 20.04.5 QChem
export QC_EXT_LIBS=/home/hynl2/code/extlib; source /home/hynl2/.qcsetup 		2016
obsidian 378 28/04/2025 Tamara [Bence,Eline, Lila, Isha, Zian] 6 Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz 64GB Ubuntu 22.04.5 NVIDIA GeForce GTX 750 Ti
(Compute Capability 5.0) 		2016
hylas 378 Rowan, Tom [Juan, Fabio] 6 Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz 64GB Ubuntu 20.04 2016
cerberus UG11 Alex, Bence 6 Intel(R) Core(TM) i7-5930K CPU @ 3.50GHz 32GB CentOS 7 [FPGA development board host]
chucksty 110 Jack, [Theo, King, David] 6 Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz 128GB Ubuntu 20.04.5 QChem
source /home/maf63/qchem-public/qcsetup 		2017
chesterian 360 Reka, [Daniel, Bang, Tarik] 6 Intel(R) Core(TM) i7-7800X CPU @ 3.50GHz 128GB Ubuntu 20.04.5 QChem
. /home/cbh31/code/qcsetup.public/qcselectversion.sh 		2017
behemoth 378 [Yi, Brian, Arta] 8 Intel(R) Xeon(R) Silver 4208 CPU @ 2.10GHz 256GB Ubuntu 20.04.5 /scratch2 has 18Tb of scratch QChem
source /home/maf63/qchem-public/qcsetup

MRCC
source /home/ajwt3/code/mrcc 		2020
nemesis 378 Retired 2025 Constance 6 Intel(R) Core(TM) i7-4930X CPU @ 3.40GHz 16GB Ubuntu 20.04.5
chiron UG03A Chiara 10 Intel(R) Xeon(R) Silver 4210R CPU @ 2.40GHz 96GB Ubuntu 20.04 2021
topaz 360 Lila 8 Intel Core i9-11900 2.5GHz 8 Core 128GB Ubuntu 20.04 NVIDIA GeForce RTX 3080 2022
charon 378 Bence 16(Physical) 32 Hyperthreaded AMD Ryzen 9 9950X3D CPU @ 4.3-5.7GHz 128GB Ubuntu 24.04 (Experimental) NVIDIA GeForce RTX 5060 /fastscratch has a read speed of 29GB/s, there is no quota, be nice. QChem
module load qchem/qchem-gnu
Will publish usage notes at some point. 		2025
slate UG03a Dylan 16 AMD Ryzen 9 5950X CPU @ 3.4GHz 128GB Ubuntu 22.04 2025

Shared compute resources

Shared systems
name office info updated user cores processor RAM OS Video Ports Displays Software Purchased
cerebro Alavi & Thom Groups 12 x 20
16 x 3 [currently] 		2x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz
2x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz 		24GB
64GB 		Rocks 6.2 (CentOS 6.9) SLURM queuing QChem
source /home/hynl2/code/qchemsetup.bash
source /sharedscratch/bc528/qchem/qcsetup.bash

MRCC
source /home/ajwt3/code/mrcc_2023
CSD3 University Tier-2 Cacade Lake 56 x 672
76 x 544 Ice Lake 		2x Intel(R) Xeon Platinum CPU 8276 @ 2.20GHz
2x Intel(R) Xeon(R) Platinum 8368Q CPU @ 2.60GHz 		192 or 384GB
256 or 512GB 		Rocky Linux 8 SLURM queuing (36h max) Free core hours are available - talk to AJWT QChem
source /rds/project/ajwt3/rds-ajwt3-thom1/qchem_public/qcsetup.bash
nest CUC3 Group cluster 40 x 20 2x Cascade Lake Intel(R) Xeon Gold CPU 6248 @ 2.50GHz 192GB CentOS Linux release 7.9.2009 (Core) SLURM queuing QChem
source /home/maf63/code/qcsetup.sh

source /sharedscratch/bc528/qchem/qcsetup.bash
rogue CUC3 Group cluster (8 nVidia V100 + 32 CPU) x 2 2x Sky Lake Intel(R) Xeon Gold CPU 6130 @ 2.10GHz 192GB CentOS Linux release 7.9.2009 (Core) SLURM queuing
archer-2 National Tier-1 Supercomputer 128 x 5848 2 x AMD EPYC Zen2 (Rome) 64-core CPUs @ 2.2GHz 256GB and 512GB

Text currently embedded in the header in the source

Automated construction of hHF states from dissociated atoms

tetracene noci calcs

NOCI in a larger context - water clusters

pysurf for dynamics - with NOCI? Shirin Faraji

NOCI + Piris Global Natural Orbital Functioonal

CCMC+f12 - generate the 3-e integrals from libint? Use FOrm like Ten-NO pTC2.

To Code: AFQM

Machine status can be monitored at: https://hobbit.ch.cam.ac.uk/xymon/workstations/workstationsThom/workstationsThomLinux/

Notes

To find out your OS version, run 

lsb_release -a

To determine the RAM, run 

head -1 /proc/meminfo

To find out core counts, run 

cat /proc/cpuinfo

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.

Hobbit may also have some useful information.

Group computer reps can manage group entries in the department database and there's a hardware inventory and a space report too.

Storage

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. 

cd $HOME

mv .conda /scratch/$USER

ln -s /scratch/$USER/.conda

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. 

df -h

du -sh * | sort -hr

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 

ssh -oPubkeyauthentication=no localhost
Storage summary
Name Type Amount Notes
/home/$USER local disk ~50Gb per person (changed to ~100GB after upgrade to 20.04) Backed up with snapshots - Theory RIG policy
/scratch/$USER local disk ~1Tb+ depending on computer NOT BACKED UP
/scratch/$USER/thom-fs-nethome
/scratch/$USER/thom-fs-common 		Chemistry network drive 2.3T Backed up with snapshots - Theory RIG policy
/scratch/$USER/ifs-thom Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom 6144Gb Read-only
/scratch/$USER/theory-fs Chemistry network drive ~50Gb per person Backed up with snapshots - Theory RIG policy
cerebro:/filestore Local RAID array 36950Gb Backed up with snapshots - Theory RIG policy

Theory RIG backup policy

From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq

  • have a few backups taken over the last 24 hours
  • then, about one backup per day for the previous week
  • then, about one backup per week for the previous month
  • then, about one backup per month for the previous few months

Notes

To find out your OS version, run 

  lsb_release -a

To determine the RAM, run 

   head -1 /proc/meminfo

To find out core counts, run 

   cat /proc/cpuinfo

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.

Hobbit may also have some useful information.

Group computer reps can manage group entries in the department database and there's a hardware inventory and a space report too.

Storage

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. 

  cd $HOME
  mv .conda /scratch/$USER
  ln -s /scratch/$USER/.conda

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. 

  df -h
  du -sh * | sort -hr

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 

  ssh -oPubkeyauthentication=no localhost
Name Type Amount Notes
/home/$USER local disk ~50Gb per person (changed to ~100GB after upgrade to 20.04) Backed up with snapshots - Theory RIG policy
/scratch/$USER local disk ~1Tb+ depending on computer NOT BACKED UP
/scratch/$USER/thom-fs-nethome

/scratch/$USER/thom-fs-common

Chemistry network drive 2.3T Backed up with snapshots - Theory RIG policy
/scratch/$USER/ifs-thom Former UIS Mount - now located at /scratch/$USER/thom-fs/old-ifs-thom 6144Gb Read-only
/scratch/$USER/theory-fs Chemistry network drive ~50Gb per person Backed up with snapshots - Theory RIG policy
cerebro:/filestore Local RAID array 36950Gb Backed up with snapshots - Theory RIG policy

Theory RIG backup policy

From https://www.ch.cam.ac.uk/computing/managed-linux-workstations-faq

have a few backups taken over the last 24 hours

then, about one backup per day for the previous week

then, about one backup per week for the previous month

then, about one backup per month for the previous few months

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