On 10/05/2011 7:53 PM, SebastianWaltz wrote:
Hi Mark,
On 05/10/2011 11:34 AM, Mark Abraham wrote:
On 10/05/2011 5:36 PM, SebastianWaltz wrote:
Dear GROMACS users,
I wonder if it is not possible to use more than 1 core (according to
the
manual) for each replica using GROMACS 4.0.x?
You can use more than one core per replica from 4.0 onwards.
In the manual is written that the number of cores defined by the -np
option of mpirun has to be the same as the number of replicas.
What text makes you think this? I can't see any, but if there is, it
should be fixed.
Mark
it is this sentence:
The number of cores (and the |-np| flag for mdrun
<http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun> for
GROMACS prior to version 4.0) must agree with the number of .tpr
<http://www.gromacs.org/Documentation/File_Formats/Topology_%28.tpr%29_File>
files (i.e., 10 for the above general example using |prefix_0.tpr|
through |prefix_9.tpr|). Nomenclature for the input files is critical
to getting mdrun
<http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun> to work.
and the example below on this page
http://www.gromacs.org/Documentation/How-tos/REMD
That text is on the *webpage*, as distinct from the PDF *manual*.
Unfortunately you led me to look in the wrong place...
I've updated the webpage at the above URL.
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
