[gmx-users] seriell but parallel ???
nicolas-schmidt at gmx.de
Fri May 18 21:03:35 CEST 2007
First of all thanks to all contributers of the answers considering my first issue, actually this was my first simulation on gromacs, so maybe this explains my kind of unnecessary questions ;-)
Anyway, again a probably easy to solve problem:
I only got the possibility to run all the gromacs programs on a single processor engine, in addition to that I have access to a unix cluster (206 x 2 Intel Xeon 3.2 GHz), where ONLY mdrun_mpi was installed. It's in heavy use, so I can't just try if something works, I have to wait a day or two, till I can find out, if a simulation worked or not.
I read in the manual, that I would have to use the same amount of nodes (option -np of mdrun_mpi) as I typed in at grompp, but this option doesn't exist in my version of grompp installed on an serial computer.
So my question is:
Is this a problem?
In the case of an existing problem, is there any possibility to solve it, without installing anything on the cluster?
Thanks in advance to everyone contributing. and just to everybody:
Have a nice weekend.
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