114 lines
3.4 KiB
Text
114 lines
3.4 KiB
Text
--- rungms.orig 2009-01-17 03:17:33.000000000 +0900
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+++ rungms 2009-05-08 14:27:35.000000000 +0900
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@@ -1,4 +1,4 @@
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-#!/bin/csh
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+#!/bin/csh -f
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#
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# last update = 6 January 2009
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#
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@@ -55,7 +55,13 @@
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# of using LoadLeveler via a "llgms" front end in ~/gamess/misc.
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#
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set TARGET=sockets
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-set SCR=/scr/$USER
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+set SCR=.
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+if ($#argv == 0 ) then
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+ echo "Usage: gamess <input file>"
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+ exit
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+endif
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+set GMSPATH=%%PREFIX%%/bin/gms
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+
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#
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set JOB=$1 # name of the input file xxx.inp, give only the xxx part
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set VERNO=$2 # revision number of the executable created by 'lked' step
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@@ -67,36 +73,29 @@
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#
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# ---- the top third of the script is input and other file assignments ----
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#
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-echo ----- GAMESS execution script -----
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+#echo ----- GAMESS execution script -----
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set master=`hostname`
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-echo This job is running on host $master
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-echo under operating system `uname` at `date`
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-echo "Available scratch disk space (Kbyte units) at beginning of the job is"
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-df -k $SCR
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+#echo This job is running on host $master
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+#echo under operating system `uname` at `date`
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+#echo "Available scratch disk space (Kbyte units) at beginning of the job is"
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+#df -k $SCR
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# this added as experiment, February 2007
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# its intent is to detect large arrays allocated off the stack
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-limit stacksize 8192
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+#limit stacksize 8192
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+
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+set JOBORG=$JOB
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+set JOB=$JOB:r # strip off possible .inp
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+
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+if (-e $JOBORG) then
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+ cp $JOBORG $SCR/$JOB.F05
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+else
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+ echo "Input file $JOBORG does not exist. Please fix and resubmit."
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+ exit 4
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+endif
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# Grab a copy of the input file.
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# In the case of EXAMnn jobs, this file might be in the "tests" subdirectory.
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-if ($JOB:r.inp == $JOB) set JOB=$JOB:r # strip off possible .inp
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-if (-e $JOB.inp) then
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- set echo
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- cp $JOB.inp $SCR/$JOB.F05
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- unset echo
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-else
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- if (-e tests/$JOB.inp) then
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- set echo
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- cp tests/$JOB.inp $SCR/$JOB.F05
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- unset echo
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- else
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- echo "Input file $JOB.inp does not exist."
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- echo "This job expected the input file to be in directory `pwd`"
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- echo "Please fix your file name problem, and resubmit."
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- exit 4
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- endif
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-endif
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# file assignments.
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#
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@@ -120,19 +119,20 @@
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# d. see NEO plug-in code's documentation regarding the NUCBAS file.
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# Note that you must edit a+b, but will probably skip c+d.
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#
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-set echo
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+# set echo
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# ASCII input files (see explanation above)
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-setenv ERICFMT ~mike/gamess/ericfmt.dat
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-setenv MCPPATH ~mike/gamess/mcpdata
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+setenv ERICFMT %%PREFIX%%/share/gamess/ericfmt.dat
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+setenv MCPPATH %%PREFIX%%/share/gamess/mcpdata
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setenv EXTBAS /dev/null
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setenv NUCBAS /dev/null
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#
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-setenv MAKEFP ~$USER/scr/$JOB.efp
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-setenv GAMMA ~$USER/scr/$JOB.gamma
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-setenv TRAJECT ~$USER/scr/$JOB.trj
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-setenv RESTART ~$USER/scr/$JOB.rst
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+setenv MAKEFP $SCR/scr/$JOB.efp
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+setenv GAMMA $SCR/scr/$JOB.gamma
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+setenv TRAJECT $SCR/scr/$JOB.trj
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+setenv RESTART $SCR/scr/$JOB.rst
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+setenv IRCDATA $SCR/$JOB.irc
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setenv INPUT $SCR/$JOB.F05
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-setenv PUNCH ~$USER/scr/$JOB.dat
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+setenv PUNCH $SCR/$JOB.dat
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setenv AOINTS $SCR/$JOB.F08
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setenv MOINTS $SCR/$JOB.F09
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setenv DICTNRY $SCR/$JOB.F10
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@@ -308,7 +308,7 @@
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if (null$4 == null) set ELGNAME=ELGFILE
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set echo
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setenv AOINTS $SCR/$ELGNAME.F08
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- setenv ELGDOS ~$USER/scr/$JOB.ldos
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+ setenv ELGDOS $SCR/$JOB.ldos
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setenv ELGDAT $SCR/$ELGNAME.F71
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setenv ELGPAR $SCR/$ELGNAME.F72
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setenv ELGCUT $SCR/$ELGNAME.F74
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