Dear Lammpsusers,
I am going REMD simulations using lammps-3Feb-2016 package for a coarse model of the system of interest. Here I am attaching my input file. REMD is running fine. My problem is the with the restart file. When I am trying to use restart file I am getting the error (Did not assign all restart atoms correctly (…/read_restart.cpp:513)).
I know that this error is due to the number of atoms in restart file is not matching with data file. I have repeated my simulations from the scratch at least 4 to 5 times. Every time I am getting the same kind of error.
In our HPC’s the file system is NFS.
I will appreciate any help.
Thanks,
Divya.
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data.REMD (1.17 KB)
Dear Lammpsusers,
I am going REMD simulations using lammps-3Feb-2016 package
for a coarse model of the system of interest. Here I am attaching my input
file. REMD is running fine. My problem is the with the restart file.
you may want to update your LAMMPS version. your version is over two years
old and has known bugs.
When I am trying to use restart file I am getting the error (Did not
assign all restart atoms correctly (../read_restart.cpp:513)).
I know that this error is due to the number of atoms in
restart file is not matching with data file.
no, it is not. please see:
http://lammps.sandia.gov/doc/Section_errors.html
this is most likely a consequence of bad simulation settings or parameters,
so that atoms are moving too fast for the inter-domain communication.
I have repeated my simulations from the scratch at least 4 to 5 times.
Every time I am getting the same kind of error.
this is not a surprise. when run with the same input and the same software
under the same conditions, you *should* get the same behavior. otherwise,
you would have a broken computer.
In our HPC's the file system is NFS.
this is unlikely the cause.
axel.
Hi Axel,
Thank you for your inputs.
Thanks,
Divya.
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