5.14. CPMD

Please contact our center if you would like to use CPMD.

Following version is available.

version	module	execution queue
4.3	/work/app/CPMD/CPMD-4.3/bin_intel/bin/cpmd.x	P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001

Attention

Execute following command in advance.

module load oneapi/2025.0.1

• Job Submission Script

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

module load oneapi/2025.0.1 2> /dev/null

cd ${PBS_O_WORKDIR}

mpirun [ -np total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/CPMD/CPMD-4.3/bin_intel/bin/cpmd.x input file > output file 2> error file

• Example

#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N cpmd

module load oneapi/2025.0.1 2> /dev/null

cd ${PBS_O_WORKDIR}

mpirun -np 112 -ppn 112 -hostfile $PBS_NODEFILE /work/app/CPMD/CPMD-4.3/bin_intel/bin/cpmd.x inp-1 > cpmd.out > cpmd.err