[gmx-users] Cannot run in parallel

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Wed Sep 5 14:44:19 CEST 2001


	I took the tutorial "water" to test a simulation in parallel.  I
set a cluser of 4 processors using MOSIX architecture.  I put all
libraries necessary (I guess), I started lamboot.  So I did:
>grompp -f water.mdp -p water.top -c spc216.gro -o water.t pr -np 2
-shuffle -sort
(to test a simulation using 2 processors)
>mdrun_mpi -s water.tpr -o water.trr -c water_out.gr o -v -g
water.log -np 2

But I got:
Getting Loaded...
Reading file water.tpr, VERSION 3.0.3 (single precision)
Reading file water.tpr, VERSION 3.0.3 (single precision)
Fatal error: run input file water.tpr was made for 2 nodes,
             while mdrun_mpi expected it to be for 1 nodes.

So, please, may someone help me?!

Alan Wilter S. da Silva
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil

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