[gmx-developers] gmx mdrun profiling
magnus.lundborg at scilifelab.se
Fri Nov 22 16:48:35 CET 2019
This mailing list is for developers to discuss things. It is not a
mailing list to ask questions to developers. Please use the gmx-users
mailing list instead for that.
But anhow ... If by FPE you mean FEP then it is indeed true that GROMACS
is slower than Amber. However, we are working hard on improving the
performance. If you would like to test the latest developments you could
try checking out https://gerrit.gromacs.org/c/gromacs/+/13382. Keep in
mind that this code is under heavy development. It will not be including
in a stable release until GROMACS 2021.
On 2019-11-20 14:24, libo wrote:
> I am new here for some gmx problems. I am doing something with FPE
> which runs much slower than Amber on a GPU. I have tried to do
> profiling with gmx mdrun and got nothing from gmon.out. When I checked
> gmx or libgromacs.so, nothing were shown with gprof. Is there some
> special approaches I had missed? I used cmake
> -DCMAKE_BUILD_TYPE=Profile and got gmon.out.
> Li, Bo
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