Is "Signal: Segmentation fault" from reax/c package?

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1

Dear lammps users,

Hello everybody

I had installed lammps lmp_mpi (lammps-31Mar17) on a server computer and I’m running reax/c parallel with 5000000 steps. Not, on our server computer we have another installed lammps version and I had installed this version (lammps-31Mar17) on my own account. I have a simple example, just for testing, that is: 400 H2 molecules in 40 angstrom cubic box reacting with each other under ffield.reax.rdx and 0.0001 volt/angstrom electric field at 300 K. The whole lammps input file have been brought below:

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  1. In the pair_style command replace “lmp_control” with “NULL”

  2. In the fix qeq/reax command replace “param.qeq” with “reax/c”

  3. Remove fix temp/berendsen as you already have a thermostat (fix nvt)

Ray

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Dear Ray Shan,

Thanks for your helps.

I have been improved my input file as you mentioned, it’s working but at 131500th step I’m receiving this error:

131500 302.84666 400 -22203.714 4.5446318 360.18862 -22563.903 0 4096000 0.0001634593

[cschpc:167886] *** Process received signal ***

[cschpc:167886] Signal: Segmentation fault (11)

[cschpc:167886] Signal code: Address not mapped (1)

[cschpc:167886] Failing at address: 0x200a86ac0

[cschpc:167886] [ 0] /lib64/libpthread.so.0() [0x3f6940f710]

[cschpc:167886] [ 1] ./lmp_mpi(_Z14Validate_ListsP12_reax_systemP7storagePP10_reax_listiiiiP19ompi_communicator_t+0x19d) [0x140b99d]

[cschpc:167886] [ 2] ./lmp_mpi(_Z17Init_Forces_noQEqP12_reax_systemP14control_paramsP15simulation_dataP7storagePP10_reax_listP15output_controlsP19ompi_communicator_t+0x3f7) [0x140be17]

[cschpc:167886] [ 3] ./lmp_mpi(_Z14Compute_ForcesP12_reax_systemP14control_paramsP15simulation_dataP7storagePP10_reax_listP15output_controlsP13mpi_datatypes+0x45) [0x140c705]

[cschpc:167886] [ 4] ./lmp_mpi(_ZN9LAMMPS_NS9PairReaxC7computeEii+0x190) [0x12975d0]

[cschpc:167886] [ 5] ./lmp_mpi(_ZN9LAMMPS_NS6Verlet3runEi+0x525) [0x1478fd5]

[cschpc:167886] [ 6] ./lmp_mpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x660) [0x1432cd0]

[cschpc:167886] [ 7] ./lmp_mpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x26) [0xa84546]

[cschpc:167886] [ 8] ./lmp_mpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7d6) [0xa82a86]

[cschpc:167886] [ 9] ./lmp_mpi(_ZN9LAMMPS_NS5Input4fileEv+0x317) [0xa83537]

[cschpc:167886] [10] ./lmp_mpi(main+0x46) [0xa98376]

[cschpc:167886] [11] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3f6881ed5d]

[cschpc:167886] [12] ./lmp_mpi() [0x59d089]

[cschpc:167886] *** End of error message ***

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Why do you have 2 fix qeq/reax commands?

Steve