[gmx-users] Energy minimization error by GMX 4.0.4

Yanmei Song ysong30 at asu.edu
Wed May 6 22:47:50 CEST 2009

 Dear All:

I just installed the gmx_4.0.4 double precision.

When I do EM, the grompp_d command has no problem. However after I submit
the job, it gives me the following error. Anyone can tell me what is the
problem which may cause that? By the way, in 4.0.4, it can only use 4 CPU,
right? Can we still specify how much CPU we want to use by -np?

Reading file /home/ysong30/pdm80/em.tpr, VERSION 4.0.4 (double precision)

Program mdrun, VERSION 3.3.3
Source code file: tpxio.c, line: 1192

Fatal error:
reading tpx file (/home/ysong30/pdm80/em.tpr) version 58 with version 40

Yanmei Song
Department of Chemical Engineering
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