Hello,
I'm trying to write a bash script to run multiple .nw files one after the other (in Ubuntu), but so far I have not been able to, can anyone help?
my script:
#!/bin/bash
echo "starting batch run"
export nwchem=/mnt/d/nwchem/bin/LINUX64/nwchem$nwchem
PATH=/usr/local/openmpi/bin:$PATH
$PATH/mpirun -np 4 $nwchem /Guanine_K9H/Guanine_K9H.nw >& Guanine_K9H.out
$PATH/mpirun -np 4 $nwchem /Guanine_K7H/Guanine_K7H.nw >& Guanine_K7H.out
$PATH/mpirun -np 4 $nwchem /Guanine_E9H1/Guanine_E9H1.nw >& Guanine_E9H1.out
$PATH/mpirun -np 4 $nwchem /Guanine_E9H2/Guanine_E9H2.nw >& Guanine_E9H2.out
$PATH/mpirun -np 4 $nwchem /Guanine_E7H1/Guanine_E7H1.nw >& Guanine_E7H1.out
$PATH/mpirun -np 4 $nwchem /Guanine_E7H2/Guanine_E7H2.nw >& Guanine_E7H2.out
echo "batch finished"
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