diff options
Diffstat (limited to 'science/gamess/files/patch-rungms')
| -rw-r--r-- | science/gamess/files/patch-rungms | 133 |
1 files changed, 133 insertions, 0 deletions
diff --git a/science/gamess/files/patch-rungms b/science/gamess/files/patch-rungms new file mode 100644 index 000000000000..7579dd4d6469 --- /dev/null +++ b/science/gamess/files/patch-rungms @@ -0,0 +1,133 @@ +--- rungms.orig Mon Nov 20 08:09:11 2006 ++++ rungms Thu Mar 8 17:28:51 2007 +@@ -1,4 +1,4 @@ +-#!/bin/csh ++#!/bin/csh -f + # + # 27 Mar 06 - MWS + # +@@ -54,7 +54,14 @@ + # of using LoadLeveler via a "llgms" front end in ~/gamess/misc. + # + set TARGET=sockets +-set SCR=/scr/$USER ++set SCR=. ++if ($#argv == 0 ) then ++ echo "Usage: gamess <input file>" ++ exit ++endif ++set SCR=. ++set GMSPATH=/usr/local/bin/gms ++ + # + set JOB=$1 # name of the input file xxx.inp, give only the xxx part + set VERNO=$2 # revision number of the executable created by 'lked' step +@@ -66,30 +73,40 @@ + # + # ---- the top third of the script is input and other file assignments ---- + # +-echo ----- GAMESS execution script ----- ++#echo ----- GAMESS execution script ----- + set master=`hostname` +-echo This job is running on host $master +-echo under operating system `uname` at `date` +-echo "Available scratch disk space (Kbyte units) at beginning of the job is" +-df -k $SCR ++#echo This job is running on host $master ++#echo under operating system `uname` at `date` ++#echo "Available scratch disk space (Kbyte units) at beginning of the job is" ++#df -k $SCR ++ ++set JOBORG=$JOB ++set JOB=$JOB:r # strip off possible .inp ++ ++if (-e $JOBORG) then ++ cp $JOBORG $SCR/$JOB.F05 ++else ++ echo "Input file $JOBORG does not exist. Please fix and resubmit." ++ exit 4 ++endif + + # Grab a copy of the input file. + # In the case of EXAMnn jobs, this file might be in the "tests" subdirectory. +-if ($JOB:r.inp == $JOB) set JOB=$JOB:r # strip off possible .inp +-if (-e $JOB.inp) then +- set echo +- cp $JOB.inp $SCR/$JOB.F05 +- unset echo +-else +- if (-e tests/$JOB.inp) then +- set echo +- cp tests/$JOB.inp $SCR/$JOB.F05 +- unset echo +- else +- echo "Input file $JOB.inp does not exist. Please fix and resubmit." +- exit 4 +- endif +-endif ++#if ($JOB:r.inp == $JOB) set JOB=$JOB:r # strip off possible .inp ++#if (-e $JOB.inp) then ++# set echo ++# cp $JOB.inp $SCR/$JOB.F05 ++# unset echo ++#else ++# if (-e tests/$JOB.inp) then ++# set echo ++# cp tests/$JOB.inp $SCR/$JOB.F05 ++# unset echo ++# else ++# echo "Input file $JOB.inp does not exist. Please fix and resubmit." ++# exit 4 ++# endif ++#endif + + # file assignments. + # +@@ -112,16 +129,16 @@ + # d. see NEO plug-in code's documentation regarding the NUCBAS file. + # Note that you must edit a+b, but will probably skip c+d. + # +-set echo ++# set echo + # ASCII input files (see explanation above) +-setenv ERICFMT ~mike/gamess/ericfmt.dat +-setenv MCPPATH ~mike/gamess/mcpdata ++setenv ERICFMT %%PREFIX%%/share/gamess/ericfmt.dat ++setenv MCPPATH %%PREFIX%%/share/gamess/mcpdata + setenv EXTBAS /dev/null + setenv NUCBAS /dev/null + # +-setenv IRCDATA ~$USER/scr/$JOB.irc ++setenv IRCDATA $SCR/$JOB.irc + setenv INPUT $SCR/$JOB.F05 +-setenv PUNCH ~$USER/scr/$JOB.dat ++setenv PUNCH $SCR/$JOB.dat + setenv AOINTS $SCR/$JOB.F08 + setenv MOINTS $SCR/$JOB.F09 + setenv DICTNRY $SCR/$JOB.F10 +@@ -151,8 +168,8 @@ + setenv SOINTY $SCR/$JOB.F32 + setenv SOINTZ $SCR/$JOB.F33 + setenv SORESC $SCR/$JOB.F34 +-setenv SIMEN ~$USER/scr/$JOB.simen +-setenv SIMCOR ~$USER/scr/$JOB.simcor ++setenv SIMEN $SCR/$JOB.simen ++setenv SIMCOR $SCR/$JOB.simcor + setenv GCILIST $SCR/$JOB.F37 + setenv HESSIAN $SCR/$JOB.F38 + setenv SOCCDAT $SCR/$JOB.F40 +@@ -302,10 +319,10 @@ + + setenv GMSJOBNAME $JOB # this values is used only by the VB2000 add-on code + +-if ((-e $PUNCH) || (-e $IRCDATA)) then +- echo Please rename/erase $PUNCH and/or $IRCDATA, and resubmit +- exit 4 +-endif ++#if ((-e $PUNCH) || (-e $IRCDATA)) then ++# echo Please rename/erase $PUNCH and/or $IRCDATA, and resubmit ++# exit 4 ++#endif + + # ---- the middle third of the script is to execute GAMESS ---- + # |