LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -42.8363 0) to (30.2878 42.8363 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78229 4.88451 4.01172 Created 458 atoms create_atoms CPU = 0.000349998 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78229 4.88451 4.01172 Created 458 atoms create_atoms CPU = 0.000231981 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoSne91/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 15 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 0 atoms, new total = 916 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 15 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 511.4 | 511.4 | 511.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -92158.216 0 -92158.216 11186.41 39 0 -93772.482 0 -93772.482 5283.7891 Loop time of 27.3309 on 1 procs for 39 steps with 916 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -92158.2159241 -93772.480541 -93772.4815888 Force two-norm initial, final = 1233.02 7.23847 Force max component initial, final = 222.836 0.676111 Final line search alpha, max atom move = 2.07403e-10 1.40228e-10 Iterations, force evaluations = 39 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.16 | 24.16 | 24.16 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099981 | 0.0099981 | 0.0099981 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1579 | 3.1579 | 3.1579 | 0.0 | 11.55 Other | | 0.002982 | | | 0.01 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507019 ave 507019 max 507019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507019 Ave neighs/atom = 553.514 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 511.4 | 511.4 | 511.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -93772.479 0 -93772.479 5283.8092 10409.74 40 0 -93772.516 0 -93772.516 5101.9767 10410.862 Loop time of 1.23916 on 1 procs for 1 steps with 916 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -93772.4786231 -93772.4786231 -93772.5156652 Force two-norm initial, final = 1273.32 1224.87 Force max component initial, final = 1031.36 994.167 Final line search alpha, max atom move = 6.05996e-08 6.02461e-05 Iterations, force evaluations = 1 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10677 | 0.10677 | 0.10677 | 0.0 | 8.62 Other | | 0.00091 | | | 0.07 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508849 ave 508849 max 508849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508849 Ave neighs/atom = 555.512 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 6 15 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 511.6 | 511.6 | 511.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -93772.514 0 -93772.514 5101.9974 Loop time of 1.90735e-06 on 1 procs for 0 steps with 916 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508826 ave 508826 max 508826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508826 Ave neighs/atom = 555.487 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 511.6 | 511.6 | 511.6 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4066.3613 -93772.52 30.289701 85.672532 4.0118998 5101.9904 5169.5918 6635.0094 4098.8671 4774.8989 2.0513796 403.73642 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13770 ave 13770 max 13770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 508826 ave 508826 max 508826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564520 ave 564520 max 564520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564520 Ave neighs/atom = 616.288 Neighbor list builds = 0 Dangerous builds = 0 916 -4066.36127929899 eV 2.05137957822784 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:30