[gmx-developers] gmx mdrun profiling

Magnus Lundborg 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.

Kind regards,


On 2019-11-20 14:24, libo wrote:
> Hello,
> 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.
> Thanks,
> Li, Bo

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