We managed to get CHARMM working on a SGI origin 2000 with 14 cpu's using SGI's version of MPI called MPT and the gcc compiler. We would now like to compile CHARMM on a Cray SV1. The CHARMM manual says: No info yet .
If someone has ever compiled it on a Cray SV1, please can you post the instructions.
Thanks to lennart for posting sample CHARMM scripts on the scripts forum.