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pthredas working now (by partitioning atoms into count/#THREADS blocks)
[physik/posic.git]
/
runmd_rx200
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if [ -z "$1" ]; then
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exit
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fi
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if [ ! -f ./config ]; then
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exit
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fi
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[ ! -d $1 ] && mkdir $1
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./clean $1
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cp -v config $1/config
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# create run file
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rf=`basename $1`
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cat > run_$rf <<-EOF
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#!/bin/bash
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#$ -cwd
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./mdrun -c ./config -s $1
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EOF
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# submit job
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qsub -q all.q run_$rf
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