Hey everyone! Is there any example using the temper command that you are aware of, or, in case not, does any of you have a reliable input file? I find the doc page slightly confusing, and although I could make the temper command run without any major problem, I feel like I’m missing some ways to accelerate it.
Anyway, the particular issue I had with the temper command comes when dumping positions and velocities. Since I run with mpi, I think that it causes the scrambling on the output, and I end up with a bunch of numbers with no obvious order. Is there anyway to instruct lammps to dump a specific replica?
Thanks,
Pablo
Hey everyone! Is there any example using the temper command that you are
aware of, or, in case not, does any of you have a reliable input file? I
find the doc page slightly confusing, and although I could make the temper
command run without any major problem, I feel like I'm missing some ways to
accelerate it.
Anyway, the particular issue I had with the temper command comes when
dumping positions and velocities. Since I run with mpi, I think that it
causes the scrambling on the output, and I end up with a bunch of numbers
with no obvious order. Is there anyway to instruct lammps to dump a specific
replica?
for replica methods you should use world style variables in the dump
filenames to make them unique.
axel.