[gmx-users] mdrun 3.3.2 crash - gmx_sumi called in serial run with RF

Michel Cuendet michel.cuendet at isb-sib.ch
Thu Nov 1 16:47:32 CET 2007


I just installed gmx 3.3.2 on i686 and x86_64 linux architectures with 
kernel 2.4 / 2.6, and gcc 3.3.2 / 4.1.1 respectively. I get the 
following error message when running mdrun (with input files working 
with version 3.3.1):

Program mdrun, VERSION 3.3.2
Source code file: network.c, line: 437
Routine should not have been called:

This happens even when running mdrun -rerun, and on both i686 and x86_64 
architectures. The crash happens with reaction field, but not with 
cutoff on the electrostatics.

I ran the gmxtest suite, and the error appears in 
./gmxtest/complex/acetonitrilRF, which is also the only testcase unsing 
reaction field...



Michel Cuendet, Ph.D
Molecular Modeling Group
Swiss Institute of Bioinformatics
CH-1015 Lausanne, Switzerland

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