From 6d5ad489493cb8de38ad1ceb1ebeedf8c9b6066b Mon Sep 17 00:00:00 2001 From: Caubet Serrabou Marc Date: Tue, 19 May 2020 17:13:57 +0200 Subject: [PATCH 1/2] Added Gromacs 2020.2 --- MPI/gromacs/2020/variants | 2 ++ MPI/gromacs/build | 6 +++++- 2 files changed, 7 insertions(+), 1 deletion(-) create mode 100644 MPI/gromacs/2020/variants 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" } From a21e9b18edccb64fc1583203ea3447f192991662 Mon Sep 17 00:00:00 2001 From: Caubet Serrabou Marc Date: Tue, 28 Jul 2020 16:55:35 +0200 Subject: [PATCH 2/2] Update GROMACS: GPU option as tag --- MPI/gromacs/2020/variants | 5 +++-- MPI/gromacs/build | 7 ++----- 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/MPI/gromacs/2020/variants b/MPI/gromacs/2020/variants index 46e0145..18995bc 100644 --- a/MPI/gromacs/2020/variants +++ b/MPI/gromacs/2020/variants @@ -1,2 +1,3 @@ -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 +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 +gromacs/2020.2_sp_gpu unstable gcc/7.5.0 openmpi/4.0.4_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 1c5f56b..057a64e 100755 --- a/MPI/gromacs/build +++ b/MPI/gromacs/build @@ -11,10 +11,6 @@ else fi pbuild::pre_configure() { - # For enabling GPU, set to 'yes' - local enable_gpu='yes' - - echo here pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE" pbuild::add_configure_args "-DGMX_MPI=on" @@ -24,11 +20,12 @@ pbuild::pre_configure() { pbuild::add_configure_args "-DGFMX_DOUBLE=off" fi - if [[ "${enable_gpu}" == 'yes' ]]; then + if pbuild::use_flag "gpu"; then pbuild::add_configure_args "-DGMX_GPU=on" else pbuild::add_configure_args "-DGMX_GPU=off" fi + # 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.)