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Installing Amber on Ubuntu

You will find below generic recommendations for installing Amber20 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 2020 Reference Manual for detailed instructions on how to install Amber20.

Since Amber20, the build system has move to cmake. A script called run_cmake is available in the amber20_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 amber20_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 19.10

The following command should install all necessary packages to compile Amber on Ubuntu 19.10:

apt -y update
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 OpenMPI through:

apt -y install openmpi-bin libopenmpi-dev openssh-client

Ubuntu 18.04

The following command should install all necessary packages to compile Amber on Ubuntu 18.04:

apt -y update
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 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

"How's that for maxed out?"

Last modified: May 26, 2020