Note: FAQ Database is still being populated.
What versions of charmm are available on the cluster ?
How do I use the mpi version of charmm ?
What versions of charmm are available on the cluster ?
Association: charmm - Posted on: 2006-03-29
There are currently two versions of charmm build on the cluster.
xxlarge charmm
- This version is compiled with the xxlarge and has increased the stack size.
/bio/tools/charmm/bin/charmm.xxlarge
xxlarge mpi charmm
- This version is compiled with the xxlarge, increased stack size and mpi
/bio/tools/charmm/bin/charmmxxlarge.mpi
How do I use the mpi version of charmm ?
Association: charmm - Posted on: 2006-03-29
The mpi version of charmm is used much the same way that single charmm is used, only called with mpirun.
mpirun -np 4 /bio/tools/charmm/bin/charmmxxlarge.mpi < input.file > output.file
