IT-Bereich des Instituts für Chemie hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples

CHARMM (AG Mroginski)

Anonymous (anonymous@undisclosed.example.com) — 2018-08-24T17:57:03+00:00

CHARMM (AG Mroginski) charmm index

NAMD with CUDA

Anonymous (anonymous@undisclosed.example.com) — 2020-11-06T20:56:58+00:00

NAMD with CUDA Launch the script shown below by typing: qsub jobscript_namd-2.13_cuda-smp.sh #!/bin/bash --login ##### example for an NAMD OpenMP run with 4 CPU #$ -cwd ##### please define your own job resources # time in hh:mm:ss #$ -l h_rt=00:30:00 #$ -l mem_free=1G #$ -pe mp 2 # GPU resources and CUDA Compute Capability #$ -l gpus=1 # select from node pool comprising node batches node[560-565] (GeForce GTX 1080), node[730-739] (Quadro RTX 6000) and node[740-741] (GeForce RTX 2080 …

Gaussian

Anonymous (anonymous@undisclosed.example.com) — 2020-02-14T18:08:10+00:00

Gaussian Launch this script shown below by typing: qsub jobscript_gaussian16.sh [name_of_your_job] OR substitute NAME=$1 by NAME=[name_of_your_job] and launch as: qsub jobscript_gaussian16.sh Remark: Please ensure the value for NProcShared

Example scripts

Anonymous (anonymous@undisclosed.example.com) — 2018-08-27T16:28:59+00:00

Example scripts job_scripts_examples index