Difference between revisions of "CHARMM"
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==Building 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: | + | 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 | 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 | ||
Revision as of 22:53, 12 August 2009
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
