[gmx-users] Invalid full precision file format

Peter Stern peter.stern at weizmann.ac.il
Mon Jun 29 14:00:02 CEST 2015


I am using GROMACS v5.0.5.  After successfully generating a topology file and trying to optimize the added H-atoms with Steepest Descents:
mdrun -pin on -s 1AQ3_A.tpr -o 1AQ3_A.trj -x 1AQ3_A.xtc -g 1AQ3_A_1.log -v -nocompact -nt 4

I get the error (no Notes, no Warnings):
Program mdrun, VERSION 5.0.5
Source code file: /share/apps/gromacs-5.0.5/src/gromacs/fileio/mdoutf.c, line: 137

Software inconsistency error:
Invalid full precision file format

A while ago I tried restarting an energy mimimization with v5.0.4 using a topology file generated with v4.5.4 and I got the same error.
So I reran it using v4.5.4 and it worked fine.  But this run is starting from scratch using v5.0.5, so obviously the error is not a result of some v4.5-v5.0
Incompatibility (which in any case, I doubted before).  So what could be causing this error?

Thanks,
Peter Stern


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