build:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/opt/gromacs -DGMX_MPI=on
benchmark data:
https://www.mpinat.mpg.de/3925279/cmet_ti.zip
result:
Core t (s) Wall t (s) (%)
Time: 16957.720 176.643 9600.0
(ns/day) (hour/ns)
Performance: 24.457 0.981
Core t (s) Wall t (s) (%)
Time: 15082.664 314.222 4800.0
(ns/day) (hour/ns)
Performance: 13.749 1.746
Core t (s) Wall t (s) (%)
Time: 13921.233 580.052 2400.0
(ns/day) (hour/ns)
Performance: 7.448 3.222