ABINIT
ABINITを使用可能な計算機サーバは以下の通りです。
Large-Scale Parallel Computing Server
Available executables
Version | Path |
---|---|
8.8.2 | /work/app/ABINIT/current/src/98_main/abinit |
8.10.2 | /work/app/ABINIT/abinit-8.10.2/src/98_main/abinit |
8.10.3 | /work/app/ABINIT/abinit-8.10.3/src/98_main/abinit |
9.2.2 | /work/app/ABINIT/abinit-9.2.2/src/98_main/abinit |
9.4.2 | /work/app/ABINIT/abinit-9.4.2/src/98_main/abinit |
9.6.2 | /work/app/ABINIT/abinit-9.6.2/src/98_main/abinit |
9.8.2 | /work/app/ABINIT/abinit-9.8.2/src/98_main/abinit |
9.10.3 | /work/app/ABINIT/abinit-9.10.3/src/98_main/abinit |
Create a script file in advance.
#!/bin/sh #PBS -l select=nodes #PBS -q queue #PBS -N jobname 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 ] -j 1 /work/app/ABINIT/current/src/98_main/abinit < input file > output file 2> error file cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
(Example)
#!/bin/sh #PBS -l select=1 #PBS -q P_016 #PBS -N abinit 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 -j 1 /work/app/ABINIT/current/src/98_main/abinit < input.file > abinit.out 2> abinit.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
Parallel Computing and Informatics Server
Available executables
Version | Path | Queue |
---|---|---|
8.8.2 | /usr/local/app/ABINIT/current/src/98_main/abinit | C_002 C_004 |
8.10.3 | /usr/local/app/ABINIT/abinit-8.10.3/src/98_main/abinit | C_002 C_004 |
Create a script file in advance.
#!/bin/sh #PBS -l select=nodes #PBS -q queue #PBS -N jobname DIRNAME=`basename $PBS_O_WORKDIR` WORKDIR=/work/$USER/$PBS_JOBID mkdir -p $WORKDIR cp -raf $PBS_O_WORKDIR $WORKDIR cd $WORKDIR/$DIRNAME mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /usr/local/app/ABINIT/current/src/98_main/abinit < input file > output file 2> error file cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
(Example)
#!/bin/sh #PBS -l select=1 #PBS -q C_002 #PBS -N abinit DIRNAME=`basename $PBS_O_WORKDIR` WORKDIR=/work/$USER/$PBS_JOBID mkdir -p $WORKDIR cp -raf $PBS_O_WORKDIR $WORKDIR cd $WORKDIR/$DIRNAME mpirun -np 36 -ppn 36 -hostfile $PBS_NODEFILE /usr/local/app/ABINIT/current/src/98_main/abinit < input.files > abinit.out 2> abinit.err cd; if cp -raf $WORKDIR/$DIRNAME $PBS_O_WORKDIR/.. ; then rm -rf $WORKDIR; fi
Virtual Server
Available executables
Version | Path |
---|---|
8.8.2 | /usr/local/app/ABINIT/current/src/98_main/abinit |
8.10.3 | /usr/local/app/ABINIT/abinit-8.10.3/src/98_main/abinit |
Execute the commands as follows.
mpirun [ -np MPI total tasks | -ppn MPI tasks per node] -hostfile hostfile /usr/local/app/ABINIT/current/src/98_main/abinit < input file
(Example)
mpirun -np 2 -hostfile hostfile /usr/local/app/ABINIT/current/src/98_main/abinit < input.files