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_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 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 ...@@ -11,10 +11,6 @@ else
fi fi
pbuild::pre_configure() { 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 "-DCMAKE_BUILD_TYPE=RELEASE"
pbuild::add_configure_args "-DGMX_MPI=on" pbuild::add_configure_args "-DGMX_MPI=on"
...@@ -24,11 +20,12 @@ pbuild::pre_configure() { ...@@ -24,11 +20,12 @@ pbuild::pre_configure() {
pbuild::add_configure_args "-DGFMX_DOUBLE=off" pbuild::add_configure_args "-DGFMX_DOUBLE=off"
fi fi
if [[ "${enable_gpu}" == 'yes' ]]; then if pbuild::use_flag "gpu"; then
pbuild::add_configure_args "-DGMX_GPU=on" pbuild::add_configure_args "-DGMX_GPU=on"
else else
pbuild::add_configure_args "-DGMX_GPU=off" pbuild::add_configure_args "-DGMX_GPU=off"
fi fi
# For GMX_SIMD the lowest instruction number you think might work on all nodes # 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 # |- 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 is only for newest Intel processors (Xeon Scalable Gold, Core i9, etc.)
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment