[gmx-developers] gmx_do_pme benchmark/test

Guido Giuntoli guido.giuntoli at huawei.com
Wed Jun 9 10:30:00 CEST 2021


I am wondering if there is any existing benchmark, unit or isolated test for the gmx_pme_do function as there is for the nonbonded-benchmark https://manual.gromacs.org/documentation/current/onlinehelp/gmx-nonbonded-benchmark.html.

In some of the simulations on single node this functions is using more than 20% of the total cycles (measured with perf record). I am trying to search something isolated and small to do tests with simulators.

Additionally I would like to know:

1.       Solves the nbnxn_kernel_cpu the nonbonded short range force term?

2.       Solves the gmx_do_pme the nonbonded long range force term?

Thanks a lot, Guido.

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Email:    guido.giuntoli at huawei.com

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