Installing Amber on Fedora
You will find below generic recommendations for installing Amber24 as
well as specific instructions tailored for your Fedora version.
Generic installation instructions
About cmake:
Since Amber20, a new installation mechanism is provided that makes use of cmake.
A decent version of cmake is needed, therefore it is highly recommended to download and
install the cmake executable from the cmake.org website.
About Python:
Many programs within Amber requires a decent version of Python.
When configuring Amber, the run_cmake script will check your installation
and will most probably recommend to download and install a compatible Python
from Continuum IO (via miniconda). It is highly recommended to follow
this suggestion and let the run_cmake script install Python inside the Amber
tree.
Building with cmake
We highly recommend that you refer to Chapter 2 of the Amber 2024
Reference Manual for detailed instructions on how to install Amber24.
Since Amber20, the build system has move to cmake.
A script called run_cmake is available in the
amber24_src/build
directory. For most users, the options chosen in this script should be OK.
The installation of Amber is performed in two steps: cmake configuration, then building and install:
cd amber24_src/build
# optional: edit the run_cmake script to make any needed changes;
# most users should not need to do this
./run_cmake
# Next, build and install the code:
make install
Fedora 30 & 31
The following command should enable the compilation of Amber on Fedora systems:
dnf -y install tcsh make \
gcc gcc-gfortran gcc-c++ \
which flex bison patch bc \
libXt-devel libXext-devel \
perl util-linux wget bzip2 \
bzip2-devel zlib-devel
If you want to install Amber in parallel, you can use OpenMPI through:
dnf -y install openmpi openmpi-devel environment-modules
Then:
module load mpi/openmpi-x86_64
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