Compiling AMS from Sources¶

Unpacking the distribution¶

Installing AMS with recompilation in mind is somewhat different from the binary-only installation. The downloaded source and binary tarballs must be unpacked in the following order (using IntelMPI on x86_64-linux in this example):

# First sources
tar xzf ams2023.102.src.tgz
# Then binaries
tar xzf ams2023.102.pc64_linux.intelmpi.bin.tgz

The result will be a ams2023.102 directory containing both binaries (for your platform) and sources.

Note that for Mac OS X, the downloading of the binaries is different. Follow the instructions for downloading and installation of the binaries. Copy the binaries from the downloaded disk image to the directory ams2023.102 that was created from the source code. Depending on where you have put the binaries it could be something like:

cp -r /Applications/ams2023.102.app/Contents/Resources/amshome/* ams2023.102

Setting up environment¶

This document assumes you are using a bash shell. If you are using a different shell, some commands might need to be modified. The following environment variables should be set:

• I_MPI_ROOT: this variable must be set if compiling with IntelMPI on linux (the default)

• MPIDIR: may be needed in the case of compiling AMS with non-default MPI, for example OpenMPI on linux.

• MATHDIR/MKLROOT: this should be set to the the MKL root folder. If MKLROOT is defined and MATHDIR is not, then MKLROOT will be used.

• AMSHOME/AMSBIN/AMSRESOURCES/…: the standard environment variables discussed in the Installation manual, also needed for running AMS. The easiest way to set the mis to source the amsbashrc.sh script:

cd ams2023.102
. amsbashrc.sh

Running Install/configure¶

After unpacking everything and setting up your environment properly, you need to run the configure script. This script is located in the $AMSHOME/Install directory, and it must be executed from the $AMSHOME directory. The script replaces some files in the bin directory with versions specifically targeted for your system. Further, configure creates the buildinfo file that you will need to compile AMS.

To see what options the configure script supports, use configure -h:

Example:

cd $AMSHOME
Install/configure -h

Configure can set up multiple build targets with different configuration options using the -b flag. The options regarding your build target should be wrapped in quotes following a -b flag, starting with the build name. The -b flag can be used multiple times to create different build targets. For example, to create a target with all current release build options:

Install/configure -b "release -p intelmpi -meadshared -dynamicmkl -plumed"

If a different MPI version is needed (for example OpenMPI) it can be selected with the -p flag:

Install/configure -b "mydefaulttarget" -b "myompitarget -p openmpi"

Compiling AMS¶

Next, you need to compile the sources by executing foray located in $AMSBIN. Foray supports parallel compilation to make things faster, use -j N to tell foray you want it to use N processes (for example: -j 4 on a quadcore machine):

cd $AMSHOME
bin/foray -j 4

After a while, depending on the speed of your computer, everything should be ready to use, just as if you had installed the precompiled executables but now with your modifications included. Use bin/foray -h to get a list of all foray options.