[gmx-users] expected it to be for 1 nodes
prayerz4users at yahoo.com
Thu Sep 29 15:01:45 CEST 2005
mpirun -np 2 mdrun_mpi -s 2cpu.tpr -np 2
--- Jeroen Mesters <mesters at biochem.uni-luebeck.de>
> Machine: *dual* processor dell precision 650 with
> SuSE linux 9.2
> Software: *1)* mpich installed, machines file
> constructed, mpd started
> *2)* compiled gromacs twice, once with and once
> without --enable-mpi
> (using mpich). So, I ended up with two programmes,
> mdrun_mpi and mdrun.
> The program versions are different in size which I
> would expect...
> Indeed, one program was compiled with cc and the
> other with mpicc (no
> errors during compilation).
> Step 1: grompp -np 2 -f full.mdp -c after_pr_CA.gro
> -p ph5.top -n
> index.ndx -o 2cpu.tpr
> Step 2: mdrun_mpi -np 2 -s 2cpu.tpr >>>> Fatal
> error: run input file
> 2cpu.tpr was made for 2 nodes, while mdrun_mpi
> expected it to be for 1
> Question 1. Are my commands correct i.e. is this the
> proper why to start?
> Question 2. Can this work at all or do I really need
> *2* computers (2
> Thanx for any hints, Jeroen.
> Jeroen Raymundus Mesters, Ph.D.
> Institut fuer Biochemie, Universitaet zu Luebeck
> Ratzeburger Allee 160, D-23538 Luebeck
> Tel: +49-451-5004070, Fax: +49-451-5004068
> E-mail: mesters at biochem.uni-luebeck.de
> If you can look into the seeds of time and say
> which grain will grow and which will not - speak
> then to me (Macbeth)
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