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Merge branch 'v2.7'
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GiovanniBussi committed Nov 27, 2020
2 parents 047710d + 4cb6cfa commit c45c20a
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4 changes: 2 additions & 2 deletions .github/workflows/ci.yml
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Expand Up @@ -107,13 +107,13 @@ jobs:
echo "MPIEXEC=mpirun --oversubscribe" >> $GITHUB_ENV
- name: Build PLUMED
run: |
ccache -s
ccache -s -M 100M
./configure CXX="ccache $CXX" --enable-boost_serialization --enable-fftw --disable-dependency-tracking --enable-modules=all LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH $PLUMED_CONFIG --prefix="$HOME/opt"
make -j 4
make install
ccache -s
# check for global symbols, see https://github.com/plumed/plumed2/issues/549
make nmcheck
ccache -s -M 100M
- name: Run tests
run: |
make --no-print-directory -C regtest
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61 changes: 60 additions & 1 deletion user-doc/tutorials/a-master-ISDD-1.txt
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Expand Up @@ -21,7 +21,7 @@ Once this tutorial is completed, users will be able to:
\section master-ISDD-1-install Software overview

In this and in the next tutorial, we will use two pieces of software: <a href="https://www.plumed.org">PLUMED</a> version 2.6.2 and
<a href="http://www.gromacs.org">GROMACS</a> version 2019.6. Both codes have already been installed on your machines and are ready to use.
<a href="http://www.gromacs.org">GROMACS</a> version 2019.6. Both codes have already been installed on your machines and are ready to use. If you are attending the tutorial on Zoom, please have a look below at the section "Install GROMACS+PLUMED on your own machine with Conda".

\subsection master-ISDD-1-plumed PLUMED

Expand Down Expand Up @@ -75,6 +75,65 @@ gmx mdrun -h
If you inspect the long output generated by this command, you will notice a `-plumed` option, which indicates that GROMACS has
properly been compiled with PLUMED. Great, now you are ready to go!

\hidden{Install GROMACS+PLUMED on your own machine with Conda}

In the eventuality in which you cannot find the software on your machine or you are working remotely, you can find a pre-compiled
version of GROMACS 2018.8 patched with PLUMED version 2.6.2 on Conda.

First, check if Conda is installed on your machine by typing:

\verbatim
conda
\endverbatim

In case the command is not found, please follow the instructions below to install Conda in the
directory `/path/to/conda`. You can choose it in your home so that you will have write permission to it.

\verbatim
# on Linux:
wget -c https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh
# on MacOS:
# wget -c https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -O miniconda.sh
bash ./miniconda.sh -b -f -p /path/to/conda
# export PATH to find the Conda executable
export PATH="/path/to/conda/bin:$PATH"
# initialize bash shell
conda init bash
\endverbatim

Now you can open a new shell and create a separate environment for the ISDD tutorial using the following commands:

\verbatim
# create environment
conda create --name ISDD-tutorial
# activate environment
conda activate ISDD-tutorial
\endverbatim

Finally, you can install the pre-compiled version of GROMACS 2018.8 patched with PLUMED 2.6.2:

\verbatim
conda install -c plumed/label/munster -c conda-forge gromacs
\endverbatim

and check your installation by typing:

\verbatim
gmx mdrun -h
\endverbatim

If you inspect the long output generated by this command, you will notice a `-plumed` option, which indicates that GROMACS has
properly been compiled with PLUMED. Great, now you are ready to go!

Keep in mind that every time you open a new shell, in order to use PLUMED and GROMACS you need to
activate the `ISDD-tutorial` Conda environment using the following command:

\verbatim
conda activate ISDD-tutorial
\endverbatim

\endhidden

\section master-ISDD-1-structure Your first PLUMED input file

The main goal of PLUMED is to compute collective variables (or CVs), which are complex descriptors
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