QuantumATK

QuantumATK is available on the following servers.

• Large-Scale Parallel Computing Server

Available executables

Create a script file in advance.

#!/bin/sh
#PBS -l select=nodes
#PBS -l atk=1 -l atkdp=MPI tasks -1
#PBS -q queue
#PBS -N jobname

module load ccm
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

aprun [ -n MPI total tasks ] [ -N MPI tasks per node ] hostname | grep -v ^Applicati > hostfile
ccmrun /work/app/QuantumATK/Version/libexec/mpiexec.hydra -n MPI tasks -f ./hostfile -genv I_MPI_FABRICS=shm:tcp /work/app/QuantumATK/Version/bin/atkpython input file > output file 2> error file

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi

(Example) version: 2022.03

#!/bin/sh
#PBS -l select=1
#PBS -l atk=1 -l atkdp=35
#PBS -q P_016
#PBS -N atk

module load ccm
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

aprun -n 36 -N 36 hostname | grep -v ^Applicati > hostfile
ccmrun /work/app/QuantumATK/current/libexec/mpiexec.hydra -n 36 -f ./hostfile -genv I_MPI_FABRICS=shm:tcp /work/app/QuantumATK/current/bin/atkpython input.py > atk.out 2> atk.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi

Option -l atk and -l atkdp is mandatory.

(Example) version: 2022.12-SP1

#!/bin/sh
#PBS -l select=1
#PBS -l atk=1 -l atkdp=35
#PBS -q P_016
#PBS -N atk

module load ccm
DIRNAME=`basename $PBS_O_WORKDIR`
WORKDIR=/work/$USER/$PBS_JOBID
mkdir -p $WORKDIR
cp -raf  $PBS_O_WORKDIR $WORKDIR
cd $WORKDIR/$DIRNAME

aprun -n 36 -N 36 hostname | grep -v ^Applicati > hostfile
ccmrun /work/app/QuantumATK/current/mpi/bin/mpiexec.hydra -n 36 -f ./hostfile -genv I_MPI_FABRICS=shm:tcp /work/app/QuantumATK/current/bin/atkpython input.py > atk.out 2> atk.err

cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi

Option -l atk and -l atkdp is mandatory.