[gmx-users] fatal errors in parallel but not on single processor

[Patricia Francis-Lyon]

Thanks for the solution to my problem! When running on a cluster I got strange fatal errors while writing energy info to file:> fatal error in function do_enx (line 343 of enxio.c)
> during the call:
> gmx_fatal(FARGS,"could not write energies")
 
David van der Spoel wrote:> This error usually means that either your box explodes, or your disk is > full. Could it be either of these problems?
 
Thanks so much, David, you found the problem! I was given access to a partition with more disk space and did not have any fatal write error.  
 
> Your symptoms are perplexing, but if you really managed to use the same > .tpr files, then that might be the problem. You need to define the > number of processes in the grompp command line that generates the .tpr file.
and Mark was correct, of course I did not use the same .tpr file from single processor to parallel. 
 
Thanks so much for the advice!
-Patricia
 
 
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