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Re: [lammps-users] Error running on multiple pprocessors
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Re: [lammps-users] Error running on multiple pprocessors


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 2 Sep 2017 09:56:27 -0400



On Sat, Sep 2, 2017 at 4:26 AM, Neda Rafiee via lammps-users <lammps-users@lists.sourceforge.net> wrote:
Dear lammps users,
I have a problem in running my file on multiple processors. When I try "mpirun -np 1 ./lmp_mpi -in in.myfile" I get no error. When I try using 2 processors, again I have no problem, but when increasing the np to 8 or 16, I get the following error:

ERROR on proc 0: Restrain atoms 36 25 28 30 missing on proc 0 at step 0 (../fix_restrain.cpp:459)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
ERROR on proc 1: Restrain atoms 8356 8345 8348 8350 missing on proc 1 at step 0 (../fix_restrain.cpp:459)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1

I searched the error section of the manual and I found that it is relaed to dihedrals. But I don't know why it happens only when I use more than 2 processors???

​because your domain decomposition subdomains are ​too small to contain all atoms listed in the restraint. you may have to increase your communication cutoff or check whether the restrain selection is correct.

axel.

 
Anyone can help with finding where the problem could be?
Thanks.
Neda

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.