LAMMPS (29 Aug 2024 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (42.956737 37.201625 75.074) with tilt (21.478368 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) 3 by 4 by 9 MPI processor grid reading atoms ... 3375 atoms read_data CPU = 0.019 seconds 3375 atoms in group Al CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - pair reaxff command: doi:10.1016/j.parco.2011.08.005 - fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 11 7 13 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reaxff, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 ERROR on proc 16: Not enough space for bonds! total=12270 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 23: Not enough space for bonds! total=12460 allocated=12180 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 25: Not enough space for bonds! total=12435 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 5: Not enough space for bonds! total=11570 allocated=11310 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 14: Not enough space for bonds! total=11920 allocated=11730 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 34: Not enough space for bonds! total=12435 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 43: Not enough space for bonds! total=12270 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 97: Not enough space for bonds! total=12435 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 59: Not enough space for bonds! total=12460 allocated=12180 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 32: Not enough space for bonds! total=12110 allocated=11760 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 88: Not enough space for bonds! total=12270 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 52: Not enough space for bonds! total=12270 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 7: Not enough space for bonds! total=12270 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 79: Not enough space for bonds! total=12270 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 97 ERROR on proc 86: Not enough space for bonds! total=11920 allocated=11730 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 50: Not enough space for bonds! total=11920 allocated=11730 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 70: Not enough space for bonds! total=12435 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 41: Not enough space for bonds! total=11570 allocated=11310 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 68: Not enough space for bonds! total=12110 allocated=11760 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 61: Not enough space for bonds! total=12435 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 77: Not enough space for bonds! total=11570 allocated=11310 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 106: Not enough space for bonds! total=12435 allocated=12150 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 95: Not enough space for bonds! total=12460 allocated=12180 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 ERROR on proc 104: Not enough space for bonds! total=12110 allocated=11760 (src/REAXFF/reaxff_reset_tools.cpp:88) Last command: minimize 1.0e-6 1.0e-6 100000 100000 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 86