The recent CECAM workshop "High Performance Computing in Computational Chemistry and Molecular Biology: Challenges and Solutions Provided by ScalalLife Project" seems to be like Gromacs developer and users reunion meeting since it mainly focus on Gromacs and related topic. Lots of Gromacs guys are present in this small event.

Fortunately a good news comes from this workshop: the 4.6 Version is around the corner and the beta version would be released within one week. It claimed that the final version should be released by the end of this year. From 4.5.5 to 4.6 takes more than one year which is a really a long time for development. Lindahl Erik explained in the social event: there are big changes in the GPU code and they have to be sure everything goes well which cost them lots of time.

The developer also helped attenders configured this latest version and it seems that the performance improved a little bit comparing with previous V4.5.5 . In this coming V4.6, it mainly support cmake based compiling and GPU version would be configurated automatically by cmake which means it is no longer need OPNMM. I've also done a small test for typicall 50,000 atoms membrane system with two GTX590 GPU and it can get up to 32 ns/day which is almost the best performance on nowadays CPU cluster. 

what need to mention is that there is a new option in mdrun: '-nb' with which we can specify whether we would like to run MD production with CPU/GPU or both. The new version can be compiled simply with command:

cmake .. -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/opt/gromacs-4.6
make -j 4
make install

GPU support can be configurated automatically by Gromacs if the CUDA environment is correct in the OS. 


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