Dear Amber List experts,
In the TUTORIAL B1: Simulating a small fragment of DNA-Section 6: A Practical Example (A-DNA)，the author use an example script to run all jobs.This makes me want to run all my jobs in a shell script too,however, I have some problems writing a shell script(Amber14). My script is as following:
#!/bin/bash
mpirun -np 16 sander.MPI -O -i x_min1.in -p x.prmtop -c x.inpcrd -o x_min1.out -r x_min1.rst -ref x.inpcrd &&
mpirun -np 16 sander.MPI -O -i x_min2.in -p x.prmtop -c x_min1.rst -o x_min2.out -r x_min2.rst &&
mpirun -np 16 sander.MPI -O -i x_md1.in -p x.prmtop -c x_min2.rst -o x_md1.out -r x_md1.rst -x x_md1.mdcrd -ref x_min2.rst &&
mpirun -np 16 sander.MPI -O -i x_md2.in -p x.prmtop -c x_md1.rst -o x_md2.out -r x_md2.rst -x x_md2.mdcrd
All the commands are executed,but because the first minmizing results,such as ~.rst and ~.out,don't exit,the second command and others produce nothing except for ~.out,which contains nothing.The second command is executed before finishing the first command.
How to write the script to run all my jobs in a right way?
Thanks.
yhz
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Received on Tue Mar 15 2016 - 19:30:03 PDT
