5.17. CP2K¶
Following version is available.
version |
module |
execution queue |
|---|---|---|
2025.2 |
/work/app/CP2K/cp2k-2025.2_cpu/exe/Linux-intel-xd220v/cp2k.psmp |
P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001 |
Attention
Execute following command in advance.
module load oneapi/2024.2.1
version |
module |
execution queue |
|---|---|---|
2025.2 |
/work/app/CP2K/cp2k-2025.2_gpu/exe/Linux-intel-xd670_cuda/cp2k.psmp |
A_002 CA_001 DA_002 |
Attention
Execute following command in advance.
module load oneapi/2024.2.1
module load cuda/12.8
Job Submission Script
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname
module load oneapi/2024.2.1 2> /dev/null
cd ${PBS_O_WORKDIR}
export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_cpu/data
. /work/app/CP2K/cp2k-2025.2_cpu/tools/toolchain/install/setup
mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_cpu/exe/Linux-intel-xd220v/cp2k.psmp input file > 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
module load oneapi/2024.2.1 2> /dev/null
module load cuda/12.8 2> /dev/null
cd ${PBS_O_WORKDIR}
export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_gpu/data
. /work/app/CP2K/cp2k-2025.2_gpu/tools/toolchain/install/setup
mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_gpu/exe/Linux-intel-xd670_cuda/cp2k.psmp input file > output file 2> error file
Example
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N cp2k
module load oneapi/2024.2.1 2> /dev/null
cd ${PBS_O_WORKDIR}
export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_cpu/data
. /work/app/CP2K/cp2k-2025.2_cpu/tools/toolchain/install/setup
mpirun -np 112 -ppn 112 -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_cpu/exe/Linux-intel-xd220v/cp2k.psmp input.inp > cp2k.out 2> cp2k.err
・Accelerator server
#!/bin/sh
#PBS -l select=1:ncpus=16:ngpus=2:mem=160gb
#PBS -q CA_001
#PBS -N cp2k
module load oneapi/2024.2.1 2> /dev/null
module load cuda/12.8 2> /dev/null
cd ${PBS_O_WORKDIR}
export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_gpu/data
. /work/app/CP2K/cp2k-2025.2_gpu/tools/toolchain/install/setup
mpirun -np 16 -ppn 16 -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_gpu/exe/Linux-intel-xd670_cuda/cp2k.psmp input.inp > cp2k.out 2> cp2k.err