Lammps- Reaxx segmentation fault

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1

Hi,

I am new to molecular dynamics and working on simulation using Lammps with Reaxxff potential. I am getting the following errors followed by segmentation fault. I changed my mincap and safe zone values to 1000 and 16 respectively but am still getting the below issues. My understanding is that I am making some fundamental mistake which is related to the error output below and will really appreciate if someone can guide me on what these errors really mean. Judging by the first three output lines, I think something is wrong with the neighbour list.

I will also appreciate if someone can advise me on the range for the mincap and safezone values.

0 /lib64/libc.so.6(+0x326a0) [0x7ffff4bb86a0]

1 lmp_mpi(_ZN9LAMMPS_NS8Neighbor9bin_atomsEv+0x5ba) [0x7adc9a]

2 lmp_mpi(_ZN9LAMMPS_NS8Neighbor24half_bin_no_newton_ghostEPNS_9NeighListE+0x3c) [0x79a22c]

3 lmp_mpi(_ZN9LAMMPS_NS8Neighbor5buildEi+0x523) [0x7ac403]

4 lmp_mpi(_ZN9LAMMPS_NS6Verlet3runEi+0x219) [0xa1f719]

5 lmp_mpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0xcda) [0x9eb1ea]

6 lmp_mpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x29) [0x720c39]

7 lmp_mpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x2293) [0x71b153]

8 lmp_mpi(_ZN9LAMMPS_NS5Input4fileEv+0x203) [0x7172c3]

9 lmp_mpi(main+0x94) [0x733da4]

10 /lib64/libc.so.6(__libc_start_main+0xfd) [0x7ffff4ba4d5d]

11 lmp_mpi() [0x4a0019]

MXM: Got signal 15 (Terminated)

Thanks.

Regards,
Gurjot

2

Hi,

  I am new to molecular dynamics and working on simulation using Lammps with
Reaxxff potential. I am getting the following errors followed by
segmentation fault. I changed my mincap and safe zone values to 1000 and 16
respectively but am still getting the below issues. My understanding is that
I am making some fundamental mistake which is related to the error output
below and will really appreciate if someone can guide me on what these
errors really mean. Judging by the first three output lines, I think
something is wrong with the neighbour list.

not automatically. impossible to say without a test input to reproduce it.
more likely there is something wrong with your initial configuration
or simulation settings.

also, please *always* mention the exact version of LAMMPS you are using.

axel.

3

Yes, if this is happening for different memory lay-outs, it is
probably caused by an bad initial configuration with very large forces
that is breaking the neighbor list in a way that we have not
encountered before. Please send us a small test that demonstrates the
problem.