Version 5.4.1 runs on CPUs and the newer GPUs (NVIDIA):
cp /usr/local/apps/vasp/examples/Si_Liquid_Freezing.tar . tar -xvf Si_Liquid_Freezing.tar cd Si_Liquid_FreezingThis example is the same Si_Liquid_Freezing example shown on VASP's online documentation:
To interactively test VASP for GPUs (not recommended for production jobs) do
bsub -Is -n 1 -W 10 -q gpu -R "select[k20m]" -gpu "num=1:mode=shared:mps=yes" bash module load PrgEnv-intel/2022.1.0 export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH" mpirun vasp_gpuThe interactive way above is NOT recommended for running production jobs. However, because there are many VASP input parameters that conflict with each other, it is useful for quickly debugging input scripts.
#!/bin/bash #BSUB -n 1 #BSUB -W 20 #BSUB -q gpu #BSUB -R "select[k20m]" #BSUB -gpu "num=1:mode=shared:mps=yes" #BSUB -o out.%J #BSUB -e err.%J module load PrgEnv-intel/2022.1.0 export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH" mpirun vasp_gpuRun this batch job with:
bsub < testGPU.bsubSample output is shown below, and there were no errors.
bsub -Is -n 1 -W 10 bash module load PrgEnv-intel/2022.1.0 export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH" mpirun vasp_stdTo do the same thing in batch mode, create "testCPU.bsub" with the following lines:
#!/bin/bash #BSUB -n 1 #BSUB -W 10 #BSUB -o out.%J #BSUB -e err.%J module load PrgEnv-intel/2022.1.0 export PATH="/usr/local/usrapps/{your installation pathway piece}/vasp/vasp.6.4.2/bin:$PATH" mpirun vasp_stdRun this batch job with:
bsub < testCPU.bsub
Last modified: April 02 2024 13:40:36.