[gmx-users] Parallel installation core2 quad -mpi?

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 13 11:17:46 CEST 2009

Peyman Yamin wrote:
> Hey Mark, 
> thanks for the swift reply. 
> I installed 4.0.5 now. with the same testset it failes this time on some of 
> the kernel tests though all pdb2gmx ones pass. 
> As far as I understood, I should simply ignore it?

Probably. If there's a problem, it's probably not yours.

> I didn't use --enable-mpi but when I run test script with -np 4, it does the 
> job clearly faster! Well, I wonder!

If you look at the top of the .log files in the subdirectories you will 
see whether it was a parallel calculation. If so, then you must be 
calling some version of GROMACS other than the one you've compiled 
without --enable-mpi.


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