5.7. VASP 5¶
Attention
VASP is available for users who have a license. If you have the license and want to use VASP, contact our center . After checking the license, VASP is ready for you.
Following version is available.
version |
module |
Execution queue |
|---|---|---|
VASP5.4.4 Standard version |
/work/app/VASP5/vasp.5.4.4.pl2_cpu/bin/vasp_std |
P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001 |
VASP5.4.4 Gamma version |
/work/app/VASP5/vasp.5.4.4.pl2_cpu/bin/vasp_gam |
Same as above |
VASP5.4.4 non-collinear version |
/work/app/VASP5/vasp.5.4.4.pl2_cpu/bin/vasp_ncl |
Same as above |
VASP executables linked with Wannier90 are also available.
version |
module |
Execution queue |
|---|---|---|
VASP5.4.4 (Wannier90) Standard version |
/work/app/VASP5/vasp.5.4.4.pl2_wannier90_cpu/bin/vasp_std |
P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001 |
VASP5.4.4 (Wannier90) Gamma version |
/work/app/VASP5/vasp.5.4.4.pl2_wannier90_cpu/bin/vasp_gam |
Same as above |
VASP5.4.4 (Wannier90) non-collinear version |
/work/app/VASP5/vasp.5.4.4.pl2_wannier90_cpu/bin/vasp_ncl |
Same as above |
Attention
Execute following command in advance.
module load oneapi/2023.2.0
version |
module |
Execution queue |
|---|---|---|
VASP5.4.4 gpu version |
/work/app/VASP5/vasp.5.4.4.pl2_gpu/bin/vasp_gpu |
A_002 CA_001 DA_002 |
VASP5.4.4 gpu+non-collinear version |
/work/app/VASP5/vasp.5.4.4.pl2_gpu/bin/vasp_gpu_ncl |
Same as above |
Attention
Execute following command in advance.
module load oneapi/2023.2.0
module load cuda/9.2
Job Submission Script
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N job name
cd $PBS_O_WORKDIR
module load oneapi/2023.2.0 2> /dev/null
mpirun [ -np MPI total tasks ] [ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/VASP5/vasp.5.4.4.pl2_cpu/bin/vasp_std > output file 2> error file
・Accelerator server
#!/bin/sh
#PBS -l select=1[:ncpus=number of CPUs][:ngpus=number of GPUs][:mem=amount of memory]
#PBS -q CA_001
#PBS -N jobname
cd $PBS_O_WORKDIR
module load oneapi/2023.2.0 2> /dev/null
module load cuda/9.2 2> /dev/null
mpirun [ -np MPI total tasks ] [ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/VASP5/vasp.5.4.4.pl2_gpu/bin/vasp_gpu > output file 2> error file
Example
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N vasp
cd $PBS_O_WORKDIR
module load oneapi/2023.2.0 2> /dev/null
mpirun -np 112 -ppn 112 -hostfile $PBS_NODEFILE /work/app/VASP5/vasp.5.4.4.pl2_cpu/bin/vasp_std > vasp.out 2> vasp.err
・Accelerator server
#!/bin/sh
#PBS -l select=1:ncpus=2:ngpus=2:mem=32gb
#PBS -q CA_001
#PBS -N vasp
cd $PBS_O_WORKDIR
module load oneapi/2023.2.0 2> /dev/null
module load cuda/9.2 2> /dev/null
mpirun -np 2 -ppn 2 -hostfile $PBS_NODEFILE /work/app/VASP5/vasp.5.4.4.pl2_gpu/bin/vasp_gpu > vasp.out 2> vasp.err