added piasek cluster specific compile conditioning in main cmake file
[unres.git] / 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