5.18. Wannier90¶
Following version is available.
version |
module |
execution queue |
|---|---|---|
3.1.0 |
/work/app/Wannier90/wannier90-3.1.0/wannier90.x |
P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001 |
Attention
Execute following command in advance.
module load oneapi/2023.2.0
Job Submission Script
#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname
module -s load oneapi/2023.2.0
cd ${PBS_O_WORKDIR}
mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/Wannier90/wannier90-3.1.0/wannier90.x input file > output file 2> error file
Example
#!/bin/sh
#PBS -l select=1:ncpus=8:mem=32gb
#PBS -q CP_001
#PBS -N wannier90
module -s load oneapi/2023.2.0
cd ${PBS_O_WORKDIR}
mpirun -np 8 -ppn 8 -hostfile $PBS_NODEFILE /work/app/Wannier90/wannier90-3.1.0/wannier90.x gaas > gaas.out 2> gaas.err