MPI Potential#
Note
This is only for modified VASP at the moment..
VASP#
If you have access to the modified VASP source code that is compatible with EON,
you can compile a version of VASP that will work with EON. This can be
accomplished by compiling with make MPMD=1
.
It is necessary to set the environment variable EON_NUMBER_OF_CLIENTS
to be
the number of clients in the MPI job. If the client is being run directly,
instead of being run with the server, such as with the MPI communicator, then
the environment variable EON_CLIENT_STANDALONE
must be set to 1.
Each group of VASP ranks will write its output to a directory named vasp###
where the number that follows is a zero-padded number that ranges from zero to
EON_NUMBER_OF_CLIENTS
. There is a script in the tools directory named
mkvasp.py
that takes the number of clients and a path and then creates these
directories in that path.
An INCAR
file must be prepared that has the following lines in addition to any
other settings you wish to specify:
IBRION=3
POTIM=0
LMPMD=.TRUE.
NSW=99999999
EDIFF=1E-7
EDIFFG=-1e-6
LWAVE=.FALSE.
LCHARG=.FALSE.
Example#
Here is an example of a script that will run 8 VASP ranks and 1 client rank::
#!/bin/sh
mkdir vasp000
export EON_CLIENT_STANDALONE=1
export EON_NUMBER_OF_CLIENTS=1
mpirun -n 48 vasp_mpmd : -n 1 client_mpi