diff --git a/MPI/gromacs/2020/variants b/MPI/gromacs/2020/variants new file mode 100644 index 0000000..46e0145 --- /dev/null +++ b/MPI/gromacs/2020/variants @@ -0,0 +1,2 @@ +gromacs/2020_sp unstable gcc/7.4.0 openmpi/3.1.5_merlin6 cuda/10.0.130 Python/3.7.4 b:cmake/3.14.0 +gromacs/2020.2_sp unstable gcc/7.5.0 openmpi/3.1.6_slurm cuda/10.0.130 Python/3.7.4 b:cmake/3.15.5 diff --git a/MPI/gromacs/build b/MPI/gromacs/build index ce115b5..1c5f56b 100755 --- a/MPI/gromacs/build +++ b/MPI/gromacs/build @@ -29,6 +29,10 @@ pbuild::pre_configure() { else pbuild::add_configure_args "-DGMX_GPU=off" fi - # To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2" + # For GMX_SIMD the lowest instruction number you think might work on all nodes + # |- Available numbers: http://manual.gromacs.org/documentation/2020/install-guide/index.html#simd-support + # |- AVX_512 is only for newest Intel processors (Xeon Scalable Gold, Core i9, etc.) + # AVX_512 will not work on old GPUs, this is why we chood AVX2_256 which are processors from 2013 + pbuild::add_configure_args "-DGMX_SIMD=AVX2_256" pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on" }