[gmx-users] link gromacs i7

Maurício Menegatti Rigo mauriciomr1985 at gmail.com
Tue Apr 6 21:32:56 CEST 2010

We are using an i7 920 processor to run Gromacs-4.0.7 with openmpi-1.4.1.
The simulations run well using 4 threads (using "mpirun -np 4 mdrun...") but
the performance is worse when we use 6 or 8 threads. Looking for some way to
improve our performance we found out this forum and then started to try use
threads without openmpi. We compiled gromacs again and used the command line
as described here ("mdrun -nt 8..."), but the following error appears:

Program mdrun, VERSION 4.0.7
Source code file: mdrun.c, line: 410

Fatal error:
GROMACS compiled without threads support - can only use one thread

But in gromacs-4.0.7 threads are not supposed to be ON by default?
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