[gmx-users] P3M error

Marcos Villarreal arloa at dqb.fcq.unc.edu.ar
Mon Aug 26 16:44:14 CEST 2002

When running mdrun with p3m method a got the following error:
step 44630, will finish at Mon Aug 26 14:10:45 2002
Fatal error: iatom = 46, it = 44, x=4.278561, ttt=43.904685
Error on node 0, will try to stop all the nodes-

What thas this error means?

Some details of the simulation are:
-a small and flexible peptide with charged ends in a very small box
-fourierspacing        = 0.05  
  rlist                         = 0.9
  rcoulomb                = 0.9
  rvdw                       = 0.9

Thanks in advance,
Marcos Villarreal
Grupo de Biofisica
Departamento de Quimica Biologica - CIQUIBIC.
Universidad Nacional de Cordoba.
Cordoba. Argentina.

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