examples/unres/MD/ff_gab/unres.pbs

   1 #!/bin/sh
   2 #PBS -N PGA
   3 #PBS -q dque
   4 #PBS -l nodes=58:ppn=2
   5 #PBS -l walltime=24:00:00
   6 #-----------------------------------------------------------------------------
   7 export POT=GB
   8 export PREFIX=1pga_small
   9 #-----------------------------------------------------------------------------
  10 #UNRES_BIN=/users/czarek/UNRES/NEW/bin/unres_Tc_procor_new.exe
  11 UNRES_BIN=/users/adam/MEY_MD/bin/unres_MD_Tc-pgf90.exe
  12 #-----------------------------------------------------------------------------
  13 DD=/users/adam/UNRES/PARAM
  14 export BONDPAR=$DD/bond.parm
  15 export THETPAR=$DD/thetaml.5parm
  16 export ROTPAR=$DD/scgauss.parm
  17 export TORPAR=$DD/torsion_631Gdp.parm
  18 export TORDPAR=$DD/torsion_double_631Gdp.parm
  19 export ELEPAR=$DD/electr_631Gdp.parm
  20 export SIDEPAR=sc_GB_opt.hep_e0l-sc_shan8-class3-gap1d
  21 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  22 export SCPPAR=$DD/scp.parm
  23 export PATTERN=$DD/patterns.cart
  24 #-----------------------------------------------------------------------------
  25 MPIRUN="/usr/local/mpich_ssh/bin/mpirun -p4ssport 1234"
  26 if [ -n "$PBS_NODEFILE" ]; then
  27   NPROCS=`cat $PBS_NODEFILE | wc -l`
  28   cd $PBS_O_WORKDIR
  29   $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
  30 else
  31   $MPIRUN $* $UNRES_BIN
  32 fi