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[lammps-users] Error in ReaxFF simulations
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[lammps-users] Error in ReaxFF simulations


From: Rajesh <creativeidleminds@...24...>
Date: Mon, 18 Sep 2017 09:31:50 +0530

Dear lammps users
I am facing the below mentioned error only with reaxff simulation. I also tested the simulation with airebo potential, its working fine. Also, the same simulation is running fine on our institute's hpc cluster. Please suggest.

[user:03193] *** Process received signal ***
[user:03193] Signal: Segmentation fault (11)
[user:03193] Signal code: Address not mapped (1)
[user:03193] Failing at address: 0x24e1682e0
[user:03193] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390)[0x7f0fcd324390]
[user:03193] [ 1] lmp_mpi(_Z14Validate_ListsP12_reax_systemP7storagePP10_reax_listiiiiP19ompi_communicator_t+0x19e)[0x7b652e]
[user:03193] [ 2] lmp_mpi(_Z17Init_Forces_noQEqP12_reax_systemP14control_paramsP15simulation_dataP7storagePP10_reax_listP15output_controlsP19ompi_communicator_t+0x3c1)[0x7b6981]
[user:03193] [ 3] lmp_mpi(_Z14Compute_ForcesP12_reax_systemP14control_paramsP15simulation_dataP7storagePP10_reax_listP15output_controlsP13mpi_datatypes+0x43)[0x7b72a3]
[user:03193] [ 4] lmp_mpi(_ZN9LAMMPS_NS9PairReaxC7computeEii+0x192)[0x127cbe2]
[user:03193] [ 5] lmp_mpi(_ZN9LAMMPS_NS6Verlet3runEi+0x595)[0xaacaa5]
[user:03193] [ 6] lmp_mpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x35b)[0x13f613b]
[user:03193] [ 7] lmp_mpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x39)[0x16a9709]
[user:03193] [ 8] lmp_mpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x85f)[0x16a7a3f]
[user:03193] [ 9] lmp_mpi(_ZN9LAMMPS_NS5Input4fileEv+0x337)[0x16a85a7]
[user:03193] [10] lmp_mpi(main+0x46)[0x5f4d36]
[user:03193] [11] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x7f0fcbfa4830]
[user:03193] [12] lmp_mpi(_start+0x29)[0x5f8919]
[user:03193] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 24 with PID 0 on node user exited on signal 11 (Segmentation fault).