NTChem is a high-performance software package for the molecular electronic structure calculation for general-purpose on the K computer. It is a comprehensive new software of ab initio quantum chemistry made in R-CCS from scratch. NTChem contains not only standard quantum chemistry approaches but our own original approaches. NTChem is expected to be a useful tool in various computational studies for large and complicated molecular systems.The official website is here.
The execution of NTChem is only allowed to process by batch request. Example job script and job execution method are explained below.
Writing a job script
The following example is a job script when NTChem is executed by 16MPI process x 1 thread (1 node is used). The name of the file is not specified, but it is job.sh in this section. Please prepare C2H5NO.sh and ntchem.sh as an incidental script.
We put some input files required for this program on "/system/apps/rhel8/cpu/NTChem/intel2020u4/12.0/examples/dlfind/dimer2/". Please note that there is a file with the same name as C2H5NO.sh, but you need to modify it as follows. We put other example files on "/system/apps/rhel8/cpu/NTChem/intel2020u4/12.0/examples/".
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#!/bin/bash #PBS -q SQUID #PBS -l cpunum_job=76 #PBS -group=[group name] #PBS -l elapstim_req=01:00:00 #PBS -T intmpi #PBS -b 1 #PBS -v OMP_NUM_THREADS=1 module load BaseApp module load NTChem/12.0 cd ${PBS_O_WORKDIR} ./C2H5NO.sh |
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#!/bin/bash export mol=C2H5NO export curdir=`pwd` export wrkdir=$curdir/ntchem mkdir -p $curdir/ntchem export nprocs=16 export mpirun="mpirun ${NQSV_MPIOPTS} -np $nprocs " export sub=_mpi export ntchem=$curdir/ntchem.sh rm -f $wrkdir/$mol.* $wrkdir/INPUT cd $wrkdir cp -pr $curdir/${mol}.inp $wrkdir/INPUT mpirun basinp${sub}.exe > $curdir/${mol}.log 2>&1 dlfind.exe < $curdir/${mol}.inp > $curdir/${mol}.out 2>&1 # mv Coords.xyz $curdir/${mol}.xyz cd $curdir |
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$mpirun mdint1${sub}.exe >> $curdir/$mol.log 2>&1 $mpirun scf${sub}.exe >> $curdir/$mol.log 2>&1 $mpirun scfgrad${sub}.exe >> $curdir/$mol.log 2>&1 |
For other lines of the job script, see here.
How to execute
Submit the job script you created.
% qsub job.sh
You can check the status of the submitted job here. When the execution is finished, the calculation result will be output to the result file.
