Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
B
buildblocks
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
4
Issues
4
List
Boards
Labels
Service Desk
Milestones
Analytics
Analytics
Repository
Value Stream
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
Pmodules
buildblocks
Commits
a21e9b18
Commit
a21e9b18
authored
Jul 28, 2020
by
Caubet Serrabou Marc
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Update GROMACS: GPU option as tag
parent
6d5ad489
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
5 additions
and
7 deletions
+5
-7
MPI/gromacs/2020/variants
MPI/gromacs/2020/variants
+3
-2
MPI/gromacs/build
MPI/gromacs/build
+2
-5
No files found.
MPI/gromacs/2020/variants
View file @
a21e9b18
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
MPI/gromacs/build
View file @
a21e9b18
...
...
@@ -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.)
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment