#!/bin/bash
#   This generic GAMESS queue script is sufficient for many, but not all, run types
#   by the contents of the environment variable
#   please pay attention to the -q and -A arguments below
#
# usage: gmsbgq [job name] [nodes] [minutes] [mode]
# 
cp $1.inp JOB.F05
#
qsub -q default -t $3 -n $2 --mode $4 -A [insert account name here] --env TRAJECT=JOB.F04:ERICFMT=/home/fletcher/gamess/auxdata/ericfmt.dat:IRCDATA=JOB.irc:INPUT=JOB.F05:PUNCH=JOB.dat:EXTBAS=JOB.bas:AOINTS=JOB.F08:MOINTS=JOB.F09:DICTNRY=JOB.F10:DRTFILE=JOB.F11:CIVECTR=JOB.F12:CASINTS=JOB.F13:CIINTS=JOB.F14:WORK15=JOB.F15:WORK16=JOB.F16:CSFSAVE=JOB.F17:FOCKDER=JOB.F18:WORK19=JOB.F19:DASORT=JOB.F20:DFTINTS=JOB.F21:DFTGRID=JOB.F22:JKFILE=JOB.F23:ORDINT=JOB.F24:EFPIND=JOB.F25:PCMDATA=JOB.F26:PCMINTS=JOB.F27:SVPWRK1=JOB.F26:SVPWRK2=JOB.F27:MLTPL=JOB.F28:MLTPLT=JOB.F29:DAFL30=JOB.F30:SOINTX=JOB.F31:SOINTY=JOB.F32:SOINTZ=JOB.F33:SORESC=JOB.F34:SIMEN=JOB.simen:SIMCOR=JOB.simcor:GCILIST=JOB.F37:HESSIAN=JOB.F38:SOCCDAT=JOB.F40:AABB41=JOB.F41:BBAA42=JOB.F42:BBBB43=JOB.F43:MCQD50=JOB.F50:MCQD51=JOB.F51:MCQD52=JOB.F52:MCQD53=JOB.F53:MCQD54=JOB.F54:MCQD55=JOB.F55:MCQD56=JOB.F56:MCQD57=JOB.F57:MCQD58=JOB.F58:MCQD59=JOB.F59:MCQD60=JOB.F60:MCQD61=JOB.F61:MCQD62=JOB.F62:MCQD63=JOB.F63:MCQD64=JOB.F64:NMRINT1=JOB.F61:NMRINT2=JOB.F62:NMRINT3=JOB.F63:NMRINT4=JOB.F64:NMRINT5=JOB.F65:NMRINT6=JOB.F66:DCPHFH2=JOB.F67:DCPHF21=JOB.F68:BG_MAPPING=XYZT   /home/fletcher/gamess/gamess.00.x

