To build CHARMM, you will need to download the source, apply the
provided patches, and then build and test it. These steps, and any
known limitations, are described in the sections below.

Users can obtain CHARMM by contacting the CHARMM Development Project. The
source code for the CHARMM program is distributed with documentation
to individual academic research groups. Contact the CHARMM Development
Project for more information.

The current released version of CHARMM is version 31b2.

These patches have been used with CHARMM version 31b2 to configure it
to work with PathScale.

• The patch for build/UNX/Makefile_gnu: Makefile_gnu.patch
• The patch for install.com: install.com.patch

To install the patches, use this command :

patch install.com install.com.patch
patch build/UNX/Makefile_gnu Makefile_gnu.patch

If you are using large datasets (size=xxlarge with install.com), the file heap.fcm has a problem on 64-bit
machines. Use the heap.fcm.patch to
solve the problem.

patch source/fcm/heap.fcm heap.fcm.patch

Build CHARMM with this command:

./install.com gnu <size> PATHF90 PATHCC

Note: The available options for and the attributes of <size> are those described in install.com.

To run the CHARMM self tests (found in the /test directory of
the CHARMM distribution), use this command:

cd ./test
./test.com gnu 

These tests take about 10 minutes to run.

There is no make clean option for CHARMM. The equivalent would be:

rm -r lib/*                     
rm -r exec/*                    
rm build/gnu/pref.dat           

There are no known limitations.

We recommend you record what steps you took, along with their output,
in case of problems. You can include this in your email to support.
Here is an example of changing a make command to record the output in a
text file:

make foo 2>&1 | tee make-foo-log.txt

If you have any comments or suggestions about additions to these
pages, please contact support@pathscale.com.