I have a
problem when I want to restart a simulation from a checkpoint (NVT),
althought the same situation is present with NPT simulations.
In
our cluster we have a time-limit to run simulations (the job is
automatically killed), so from time to time I need to restart the
simulations from the last checkpoint. But even when the simulation was
running fine before was killed, when I tried to restart the simulation
it crashes and complains about floating point exception.
The
same problemm occurs for NPT simulations, but in this case the problem
is worst because for any system after the thermalizacion (NVT and
capped forces) the system crashes every time.