[gmx-users] error in parallel with network

[Dallas Warren]

Mojtaba,

>I follow the example in site http://www.lam-mpi.org/tutorials/one-step/lam.php
>and run the same commands on my network (with my IPs)
>every commands were done correctly without any error but when I checked 
>mdrun,I saw that only my master computer had run the mdrun.

Couple of things to check:
         * grompp was run with the switch -np #
         * when you executed lamboot that lam was actually installed and 
running on all of the nodes.  When I was setting things up I was running 
something like the computer monitoring program top to see what was 
happening on each computer box.
         * nodes listed in hostfile for lamboot corresponds to the nodes 
you want it to run on.  List a server/computer twice etc if it has multiple 
CPUs.
         * run mdrun using "mpirun C mdrun ......." is all you need to 
use.  You don't have to have the -np switch.

         * not a bad idea to throw in the -v (verbose) switch on all the 
lam scripts and GROMACS until things are up and running.

Hope this helps.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
dallas.warren at vcp.monash.edu.au
+61 3 9903 9076
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