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40 lines
788 B
Tcsh
40 lines
788 B
Tcsh
#!/bin/csh -f
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#
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set job = $1
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set smallmopac = MOPAC7
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#
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# Check that prior copies of files do not exist
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foreach file (out log arc end)
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if -e $job.$file mv $job.$file $job.$file.$$
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end
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#
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# Now, make all the necessary assignments
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#
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setenv FOR005 $job.dat
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setenv FOR006 $job.out
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setenv FOR009 $job.res
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setenv FOR010 $job.den
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setenv FOR011 $job.log
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setenv FOR012 $job.arc
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setenv FOR013 $job.gpt
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setenv FOR016 $job.syb
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setenv FOR020 $job.ump
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setenv SETUP SETUP.DAT
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setenv SHUTDOWN $job.end
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if -e core rm core
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if -e fort.2 rm fort.2
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if -e fort.16 rm fort.16
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#
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time $smallmopac >> $job.log
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#
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echo job $job is finished
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head -3 $job.dat
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if -e core rm core
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if -e fort.2 rm fort.2
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if -e fort.16 rm fort.16
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#
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if -e SHUTDOWN rm SHUTDOWN
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if -e $job.end rm $job.end
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if -e nul rm nul
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exit
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