Installing Amber on OpenSuse
You will find below generic recommendations for installing Amber23 as well as specific instructions tailored for your OpenSuse 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.
About OpenSuse and miniconda:
Compilation of Amber can failed with recent miniconda installation. If you encounter an error like:
[...]compiler_compat/ld: /usr/lib64/gcc/x86_64-suse-linux/7/../../../../lib64/crti.o: unable to initialize decompress status for section .debug_aranges
Then apply the following patch:
/bin/rm amber22_src/miniconda/compiler_compat/ld
ln -s /usr/bin/ld amber22_src/miniconda/compiler_compat/ld
Building with cmake
We highly recommend that you refer to Chapter 2 of the Amber 2023 Reference Manual for detailed instructions on how to install Amber23.
Since Amber20, the build system has move to cmake. A script called run_cmake is available in the amber22_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 amber22_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
OpenSuse 15.0
The following command should install all necessary packages to compile Amber on
OpenSuse 15.0:
zypper -n install tcsh \
gcc gcc-fortran gcc-c++ \
which patch make libtool flex bison wget bc \
gzip bzip2 xorg-x11-devel
If you want to install Amber in parallel, you can use OpenMPI through:
zypper -n install openmpi3 openmpi3-devel
OpenSuse 15.1
The following command should install all necessary packages to compile Amber on OpenSuse 15.1:
zypper -n install tcsh \
gcc gcc-fortran gcc-c++ \
which patch make libtool flex bison wget bc \
gzip bzip2 xorg-x11-devel
If you want to install Amber in parallel, you can use OpenMPI through:
zypper -n install openmpi3 openmpi3-devel
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