CHARMM

Building CHARMM

CHARMM uses the install.com script to configure compilation. By setting some environment variables you can control its behavior. For example to build with TAU on Ranger, first load the intel compilers:

module rm mvapich
module load intel
module load mvapich

Then run the install.com script with the tau_f90.sh as the compiler:

MPI_F90=ifort MPI_INCLUDE=/opt/apps/intel10_1/mvapich/1.0.1/include MPI_LIB=/opt/apps/intel10_1/mvapich/1.0.1/lib ./install.com em64t xlarge NOLOG M