NAMD with CUDA

Launch the script shown below by typing:

qsub jobscript_namd-2.13_cuda-smp.sh

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 Ti)
# #$ -l ccc=6  
# select from node pool comprising node batches node[730-739] (Quadro RTX 6000) and node[740-741] (GeForce RTX 2080 Ti)
#$ -l ccc=7
 
#$ -N jobname
#$ -e jobname_err.out
#$ -o jobname_stdout.out
#$ -j n
#$ -m n
##########
 
module use /projects/biomodeling/modules
module add namd/2.13_cuda-smp
namd2 +p $NSLOTS inputfile > outputfile