5.13. ABINIT¶
Following version is available.
version |
module |
execution queue |
|---|---|---|
10.2.7 |
/work/app/ABINIT/abinit-10.2.7_cpu/bin/abinit |
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
version |
module |
execution queue |
|---|---|---|
10.2.7 |
/work/app/ABINIT/abinit-10.2.7_gpu/bin/abinit |
A_002 CA_001 DA_002 |
Attention
Execute following command in advance.
module load nvhpc/25.3
Job Submission Script
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname
module load oneapi/2025.0.1 2> /dev/null
cd ${PBS_O_WORKDIR}
export ABI_HOME=/work/app/ABINIT/abinit-10.2.7_cpu
export PATH=$ABI_HOME/bin:$PATH
export ABI_PSPDIR=$ABI_HOME/tests/Pspdir/
mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE abinit 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 nvhpc/25.3 2> /dev/null
cd ${PBS_O_WORKDIR}
export ABI_HOME=/work/app/ABINIT/abinit-10.2.7_gpu
export PATH=$ABI_HOME/bin:$PATH
export ABI_PSPDIR=$ABI_HOME/tests/Pspdir/
mpirun [ -np MPI total tasks ][ -N MPI tasks per node ] -hostfile $PBS_NODEFILE -x LD_LIBRARY_PATH -x HCOLL_MAIN_IB=all abinit 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 abinit
module load oneapi/2025.0.1 2> /dev/null
cd ${PBS_O_WORKDIR}
export ABI_HOME=/work/app/ABINIT/abinit-10.2.7_cpu
export PATH=$ABI_HOME/bin:$PATH
export ABI_PSPDIR=$ABI_HOME/tests/Pspdir/
mpirun -np 112 -ppn 112 -hostfile $PBS_NODEFILE abinit input.abi > abinit.out 2> abinit.err
・Accelerator server
#!/bin/sh
#PBS -l select=1:ncpus=2:ngpus=2:mem=32gb
#PBS -q CA_001
#PBS -N abinit
module load nvhpc/25.3 2> /dev/null
cd ${PBS_O_WORKDIR}
export ABI_HOME=/work/app/ABINIT/abinit-10.2.7_gpu
export PATH=$ABI_HOME/bin:$PATH
export ABI_PSPDIR=$ABI_HOME/tests/Pspdir/
mpirun -np 2 -N 2 -hostfile $PBS_NODEFILE -x LD_LIBRARY_PATH -x HCOLL_MAIN_IB=all abinit input.abi > abinit.out 2> abinit.err