Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / MD / ff_gab / unres.pbs

diff --git a/examples/unres/MD/ff_gab/unres.pbs b/examples/unres/MD/ff_gab/unres.pbs
deleted file mode 100755 (executable)
index f983fb9..0000000
--- a/examples/unres/MD/ff_gab/unres.pbs
+++ /dev/null
@@ -1,32 +0,0 @@
-#!/bin/sh
-#PBS -N PGA
-#PBS -q dque
-#PBS -l nodes=1:ppn=1
-#PBS -l walltime=24:00:00
-#-----------------------------------------------------------------------------
-export POT=GB
-export PREFIX=1pga_small
-#-----------------------------------------------------------------------------
-#UNRES_BIN=/users/czarek/UNRES/NEW/bin/unres_Tc_procor_new.exe
-UNRES_BIN=/users/adam/MEY_MD/bin/unres_MD_Tc-pgf90.exe
-#-----------------------------------------------------------------------------
-DD=/users/adam/UNRES/PARAM
-export BONDPAR=$DD/bond.parm
-export THETPAR=$DD/thetaml.5parm
-export ROTPAR=$DD/scgauss.parm
-export TORPAR=$DD/torsion_631Gdp.parm
-export TORDPAR=$DD/torsion_double_631Gdp.parm
-export ELEPAR=$DD/electr_631Gdp.parm
-export SIDEPAR=sc_GB_opt.hep_e0l-sc_shan8-class3-gap1d
-export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-export SCPPAR=$DD/scp.parm
-export PATTERN=$DD/patterns.cart
-#-----------------------------------------------------------------------------
-MPIRUN="/usr/local/mpich_ssh/bin/mpirun -p4ssport 1234"
-if [ -n "$PBS_NODEFILE" ]; then
-  NPROCS=`cat $PBS_NODEFILE | wc -l`
-  cd $PBS_O_WORKDIR
-  $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
-else
-  $MPIRUN $* $UNRES_BIN
-fi