[gmx-users] problem with -multi
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Tue Jul 27 10:38:55 CEST 2004
Thanks alot Anton,
> On some systems (with some mpi versions), for some reason, mpirun
> will run your process in the directory where your *binary* (in this
> case mdrun_d) is. That would explain your problems.
> A solution is to make a soft link for mdrun to your working directory,
> # ln -s /usr/local/gmx3.2.1/bin/mdrun_d .
> # mpirun -np 2 ./mdrun_d -np 2 -multi -s x.tpr
I will try this.
> P.S., the -multi option is only useful on (large) supercomputing
> facilities where jobs *must* be multi-processor, but you want to run
> several separate runs on a single CPU each anyway. You should *NOT*
> use it if you want to run a normal run in parallel.
What is the reason why I should *NOT* use this option for several
normal runs ? Is it a technical problem?
> _____________ _______________________________________________________
> | | |
> | _ _ ___,| K. Anton Feenstra |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
> |( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
> | \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
> | | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
> | | "If You See Me Getting High, Knock Me Down" |
> | | (Red Hot Chili Peppers) |
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