Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
P
Plumed AlphaFold
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Requirements
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Locked files
Deploy
Releases
Package Registry
Model registry
Operate
Terraform modules
Monitor
Incidents
Service Desk
Analyze
Value stream analytics
Contributor analytics
Repository analytics
Code review analytics
Issue analytics
Insights
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
Martin Kurečka
Plumed AlphaFold
Commits
7ab7ea88
There was an error fetching the commit references. Please try again later.
Commit
7ab7ea88
authored
7 years ago
by
Giovanni Bussi
Browse files
Options
Downloads
Patches
Plain Diff
Fixed documentation for MacPorts
parent
0421924d
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
user-doc/Installation.md
+14
-10
14 additions, 10 deletions
user-doc/Installation.md
with
14 additions
and
10 deletions
user-doc/Installation.md
+
14
−
10
View file @
7ab7ea88
...
@@ -552,14 +552,18 @@ Notice that plumed comes with many variants that can be inspected with the comma
...
@@ -552,14 +552,18 @@ Notice that plumed comes with many variants that can be inspected with the comma
> sudo port info plumed
> sudo port info plumed
Plumed uses variants to support different compilers.
Plumed uses variants to support different compilers.
For instance, you can install plumed with
open
mpi using
For instance, you can install plumed with mpi
ch
using
> sudo port install plumed +
open
mpi
> sudo port install plumed +mpi
ch
Using
gcc
instead of native compilers is recommended so as to
Using
more recent clang
instead of native compilers is recommended so as to
take advantage of openMP
take advantage of openMP
> sudo port install plumed +openmpi +gcc7
> sudo port install plumed +mpich +clang50
Notice that support for c++11 with gcc compilers is someway problematic within MacPorts
due to impossibility to use the system c++ library. For this reason, only clang compilers are supported
(see also
[
this discussion
](
https://github.com/macports/macports-ports/pull/1252
)
).
Variants can be also used to compile with debug flags (
`+debug`
), to pick a linear algebra library
Variants can be also used to compile with debug flags (
`+debug`
), to pick a linear algebra library
(e.g.
`+openblas`
) and to enable all optional modules (
`+allmodules`
).
(e.g.
`+openblas`
) and to enable all optional modules (
`+allmodules`
).
...
@@ -576,18 +580,18 @@ under the subport `plumed-devel` that can be installed with
...
@@ -576,18 +580,18 @@ under the subport `plumed-devel` that can be installed with
It is also possible to install a plumed-patched version of gromacs.
It is also possible to install a plumed-patched version of gromacs.
For instance, you can use the following command to install
For instance, you can use the following command to install
gromacs patched with plumed with
gcc
compiler and
open
mpi:
gromacs patched with plumed with
clang-5.0
compiler and mpi
ch
:
> sudo port install plumed +
openmpi +gcc7
> sudo port install plumed +
mpich +clang50
> sudo port install gromacs-plumed +
openmpi +gcc7
> sudo port install gromacs-plumed +
mpich +clang50
In case you want to combine gromacs with the unstable version of plumed, use this instead:
In case you want to combine gromacs with the unstable version of plumed, use this instead:
> sudo port install plumed-devel +
openmpi +gcc7
> sudo port install plumed-devel +
mpich +clang50
> sudo port install gromacs-plumed +
openmpi +gcc7
> sudo port install gromacs-plumed +
mpich +clang50
Notice that gromacs should be compiled using the same compiler
Notice that gromacs should be compiled using the same compiler
variant as plumed (in this example
`+
openmpi +gcc7
`
). In case this is not
variant as plumed (in this example
`+
mpich +clang50
`
). In case this is not
true, compilation will fail.
true, compilation will fail.
Also notice that gromacs is patched with plumed in runtime mode
Also notice that gromacs is patched with plumed in runtime mode
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment