Installing Amber on Ubuntu
You will find below generic recommendations for installing Amber23 as well as specific instructions tailored for your Ubuntu Linux 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 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
Ubuntu 18.04 - Ubuntu 20.04
The following command should install all necessary packages to compile Amber on any Ubuntu version in the range above:
apt -y update
apt -y install tcsh make \
gcc gfortran \
flex bison patch bc wget \
xorg-dev libz-dev libbz2-dev
If you want to install Amber in parallel, you can use OpenMPI through:
apt -y install openmpi-bin libopenmpi-dev openssh-client
Ubuntu 16.04
The following command should install all necessary packages to compile Amber on Ubuntu 16.04:
apt -y install tcsh make \
gcc gfortran \
flex bison patch \
bc xorg-dev libbz2-dev wget
If you want to install Amber in parallel, you can use MPICH through:
apt-get -y install mpich openssh-client
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