From: hackbard Date: Tue, 12 Jul 2011 07:22:59 +0000 (+0200) Subject: some more files X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=a29f0d8f1217a53ac4e1b90e65d24394f7c8967f;p=physik%2Fposic.git some more files --- diff --git a/vasp_tools/e_f b/vasp_tools/e_f new file mode 100755 index 0000000..877f66c --- /dev/null +++ b/vasp_tools/e_f @@ -0,0 +1,11 @@ +#!/bin/bash + +ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'` + +if [ "$ready" = "General" ]; then + echo "$i seems to be finisched ..." +./e_form plain_si_2333_nosym_sp plain_c_2333_nosym_sp $1 +else + echo "$i not yet finished ..." +fi + diff --git a/vasp_tools/runvasp_rx200 b/vasp_tools/runvasp_rx200 new file mode 100755 index 0000000..13d67bf --- /dev/null +++ b/vasp_tools/runvasp_rx200 @@ -0,0 +1,20 @@ +# create run file +NTH=1 +[ ! -z "$1" ] && NTH=$1 +WORKDIR=`pwd` +rf=`basename $WORKDIR` +cat > run_$rf <<-EOF +#!/bin/bash +#$ -S /bin/bash +#$ -cwd +#$ -pe smp $NTH + +export LD_LIBRARY_PATH=/opt/intel/mkl/9.1.021/lib/em64t +../vasp.4.6/vasp + +EOF + +# submit job +qsub -q all.q run_$rf + + diff --git a/vasp_tools/runvasp_rx200_gamma b/vasp_tools/runvasp_rx200_gamma new file mode 100755 index 0000000..57ab562 --- /dev/null +++ b/vasp_tools/runvasp_rx200_gamma @@ -0,0 +1,20 @@ +# create run file +NTH=1 +[ ! -z "$1" ] && NTH=$1 +WORKDIR=`pwd` +rf=`basename $WORKDIR` +cat > run_$rf <<-EOF +#!/bin/bash +#$ -S /bin/bash +#$ -cwd +#$ -pe smp $NTH + +export LD_LIBRARY_PATH=/opt/intel/mkl/9.1.021/lib/em64t +../vasp.4.6-gamma/vasp + +EOF + +# submit job +qsub -q all.q run_$rf + +