Hi all,
I have one restart file which was generated by using GPU acceleration for eam. The boundary condition was PBC in all direction, but in further run I need to chage BC from p p p to fs p p. As GPU package would not work with “read_data”, so my only option is to change BC and to use “read_restart”. I was trying with change box in the following manner but results seg fault,
rajdeep,
Hi all,
I have one restart file which was generated by using GPU acceleration for
eam. The boundary condition was PBC in all direction, but in further run I
need to chage BC from p p p to fs p p. As GPU package would not work with
"read_data", so my only option is to change BC and to use "read_restart". I
of course the GPU package works with read_data. i use it all the time.
was trying with change box in the following manner but results seg fault,
this is near impossible to debug this way. there could be a bug in
LAMMPS (it should not segfault unless you are doing something
extremely stupid, but i don't see that here) and in order to fix it
somebody needs to be able to reproduce it.
thus could you try to build the smallest possible input file (ideally
based on one of the examples shipped with LAMMPS), that reproduces the
segfault?
axel.
I would try to do what you want w/out the GPU first.
I.e. read the restart file, use the change box command
to change the boundary conditions, then do a run and
see if it works. If you are not careful with how
you change boundaries when going, you can easily
create an invalid simulation.
Steve