Commit a21e9b18 authored by Caubet Serrabou Marc's avatar Caubet Serrabou Marc

Update GROMACS: GPU option as tag

parent 6d5ad489
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
......@@ -11,10 +11,6 @@ else
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"
if [[ "${enable_gpu}" == 'yes' ]]; then
if pbuild::use_flag "gpu"; then
pbuild::add_configure_args "-DGMX_GPU=on"
pbuild::add_configure_args "-DGMX_GPU=off"
# For GMX_SIMD the lowest instruction number you think might work on all nodes
# |- Available numbers:
# |- AVX_512 is only for newest Intel processors (Xeon Scalable Gold, Core i9, etc.)
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