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

From: Ray Shan <rshan@...1795...>
Date: Mon, 18 Sep 2017 04:34:20 +0000

Please follow the suggestion given to you by Michal by following the LAMMPS mailing list posting guidelines.  How are people going to be able to help you without knowing the crucial information?




From: Rajesh <creativeidleminds@...24...>
Date: Sunday, September 17, 2017 at 9:01 PM
To: LAMMPS Users Mailing List <>
Subject: [lammps-users] Error in ReaxFF simulations


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/[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/[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).