CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions MCMA

I am trying to run the test file ~/c32b1/c32test/mcmatest.inp . When I try this, it runs but it tests whether ?MCMA .ne. 1. It determines that ?MCMA is not equal to 1 and doesn't run the test. I tried commenting out the test of ?MCMA. When I did that, I got further, but then Charmm did not recognize the MCMA INIT command.

I have run some of the other tests without any problems. Can anyone advise me on how to get MCMA to work?

Add MCMA to pref.dat and reinstall, then try again. The if-test in the testcase simply checks whether this module was included in the installation.

Thanks; I thought maybe that was the case, so I had already done exactly what you said, but it didn't change the behavior. Somehow MCMA isn't getting set up right even though it should be.
John

Did you simply add MCMA to pref.dat and then issue the install.com..., or did you also remove the files that have to be removed before a re-installation (see one of the first posts in the Installation and performance forum for more info)?

Thanks! I removed the entire ~/exec and /lib folders, then ran install.com. It took a long time, but I was then able to run mcmatest.inp

Hi, I am experiencing the same problem. After adding 'MCMA' to build/gnu/pref.dat, I tried doing what John did (removig exec and lib). Problem is install.com does not produce the charmm executable afterwards. I also tried deleting build/gnu/Makefile_gnu and build/gnu/Makefile (as suggested in the thread on reinstallation), but the charmm executable is still not produced.

Can someone help me please?

So what is the error message? See build/gnu/gnu.log
Try the following in a newly unpacked charmm tree:
install.com gnu +MCMA

That worked perfectly. Thank you very much! 😊

Didn't need a newly unpacked tree. Just removed build/gnu, exec, and lib.

Hello,

I am pretty new to CHARMM and am trying to get a simulation using MCMA running and have not been able to get CHARMM to recognize the MCMA command. I am running CHARMM on Ubuntu and have tried (based on the above suggestions) re-extracting the CHARMM download file and adding MCMA into the pref.dat file before running the configure, make, and install commands. Still after trying this when I attempt to run my CHARMM script it terminates saying "Unrecognized command: MCMA". I am wondering if there is something I am missing or if anyone can help me figure out how to get MCMA running. Thanks!

The installation procedure has changed since the posts above were written, and the correct method is shown as the output from './configure --help'.

In brief, the MCMA keyword must be added via the configure step, using the -a (or --add) option prior to compiling, with the syntax: