Also, I am planning to run the simulation with more molecules, so I am
wondering that it might be faster with parallel computation.
what kind of network do you have that connects the nodes?
But actually I have a lot of error when I make LAMMPS with mpich2 and
I got tons of "undifined reference" and error as following.
Would you tell me how to fix it, or which file I should find?
your MPICH has obviously been compiled with the PGI compilers
and it looks as if you are using g++.
it is quite possible that aio_write64 is a function from the
runtime library of the PGI compiler (glibc only has aio_write).
you are a bit between a rock and a hard place. to be consistent
with your MPI you would have to compile with the PGI compilers
but they give you bad performance in c++ code, or you would
have to compile your own MPI library to get one that is
consistent with g++.
if you go for the second option, i strongly recommend to go
with OpenMPI, as it - when compiled and configured properly -
can be set up to support multiple compilers _and_ interconnects.
i have been able to use the same binary on 3 different machines
with 3 different networks (gigabit, myrinet, infiniband).