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For the namdonmpich the charm build should be mpi-linux.

So once you have got all the required source files (the latest once preferably). unpack namd source file. tar xzvf namd_source.tar.gz (assuming yours is a namd_source.tar.gz)

Once you have done that, change into the directory: cd namd_source

You can see the compatible charm tarred file in this directory. If not just download the compatible charm directory. untar the file - tar xvf charm.tar (assuming the charm tar file is charm.tar)

Change into the charm directory: cd charm ./build charm++ mpi-linux (please don't give any compiler options like gcc. The command makes a directory mpi-linux in your charm directory which will be pointed to in the namd build process).

After a lot of compilation steps are output: your output should be a note of success and to do some tests. Change into tests folder and run some simple tests. you can try them on the local computer using .charmrun ++local ++verbose ++remote-shell <your remote shell name eg ssh , rsh> .<program name>

You can run them on multiple computers also. the .nodelist file on your home directory should have the addreses on which charmrun should run, for example my .nodelist looks like this:

group main

host master #master node 
host # node 1

so edit your .nodelist accordingly.

Proceed to namd installation once your tests run fine. If there is a hang in ./charmrun please use ++verbose switch to find the error. If its in the remote shell , you need to configure your remote shell accordingly.

After the charm build is complete, switch back to namd

cd into the arch and edit Linux-i686-MPI.arch : set your charmbase pointing to the charm build directory. now 1)if you already have tcl installed on your comp and want to use that version make sure you have static libraries ( the libtclxxx.a) namd uses these files 2)please use fftw-2.1.5 rather than the 3.x.x .

If you want to go with the prescribed namd tcl and fftw. then unpack the tar.gz files In namd source directory change to arch directory. Edit Linux-i686.fftw and Linux-i686.tcl to point to the unpacked directories.

if you are not configuring tcl anc fftw but going with your systems pre-installation ./config plugins Linux-i686-MPI should do.(no need of plugins if you are using 2.6b1) if you are using the namds prescribed tcl and fftw ./config tcl fftw plugins Linux-i686-MPI.(no need of plugins if you are using 2.6b1)

if all goes well you can see a directory Linux-i686-MPI in your source directory. one possible error can be the set syntax error:- this happens because you have done your chanm build optionn wrong. your charm option should be mpi-linux.

cd into Linux-i686-MPI and "make install".

ideally that should do. but in this non-ideal world your 1)glibc can ask for dynamic libraries when you are using static libraries. 2) your charmrun can just hang with nothing.

See NamdOnMyrinet for MPICH-GM information.