Computer and Storage List

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Computer List

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 378 01/04/2025 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 Lijun, [Theo, Brian] 6 Intel(R) Core(TM) i7-5820K CPU @ 3.30GHz 32GB Ubuntu 20.04 2015
moonraker UG03a 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 Bence [Eline, Lila, Isha, Zian] 6 Intel(R) Core(TM) i7-6800K CPU @ 3.40GHz 64GB Ubuntu 20.04.5 NVIDIA GeForce GTX 750 Ti

(Compute Capability 5.0)

2016
hylas 378 Rowan [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 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
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

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

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

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
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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