[gmx-users] gmx in GPU calculation

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Mar 13 07:02:33 CET 2009

generally, try to reduce the problem to something simpler. Therefore  
try the *exact* same thing on a non-gpu run.

That said, it seems pretty clear that you created a .tpr file with a  
higher version of grompp and then tried to run it with a lower version  
of mdrun... or something like that, but definitely to do with versions.

Unfortunately, the error message is somewhat cryptic unless you have  
seen it before.


Dear all:

I am troubled with this problem: when I run mdrun_openm faaia in GPU
calculation of gmx, I met the following information:

  *Back Off! I just backed up md.log to md.log.2*
*Getting Loaded...*
*Reading file 1.tpr, VERSION 4.0.3 (single precision)*
*Note: tpx file_version 58, software version 59*
*Segmentation fault*

  What does it mean? How can I run the this simulation? Thanks a lot...

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