[gmx-users] Output of mpi gromacs
TandiaA at Corning.com
Fri Jul 16 21:57:44 CEST 2004
I have installed a MPI version of Gromacs 3.2.
When I run :
grompp_d -f file.mdp -c file.gro -p file.top -o file.tpr -v
The output is file.tpr (for 1 node). Then I run:
dmpirun -np 4 mdrun_d -s file.tpr -o file.trr -x file.xtc -e file.edr -multi -v
And I will have 4 .trr, 4.xtc and 4.edr files.
This does not look normal to me.
Is there something that I did not do right? I want to have one for each output from mdrun_d.
How can I do that? I run MD of huge systems and the output files are very big and are killing me.
Warm regards and thanks in advance for any help.
Modeling & Simulation
Corning, NY 14831 USA
Tel: 607 248 1036
Fax: 607 974 3405
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