LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -61.9987 0) to (30.9975 61.9987 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67086 4.67086 3.62799 Created 586 atoms create_atoms CPU = 0.000410795 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67086 4.67086 3.62799 Created 586 atoms create_atoms CPU = 0.020268 secs 586 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXM5X0Hh/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 21 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 12 atoms, new total = 1160 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 21 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) = 759.9 | 759.9 | 759.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -115113.73 0 -115113.73 -1693.8492 140 0 -116039.56 0 -116039.56 -54033.763 Loop time of 128.245 on 1 procs for 140 steps with 1160 atoms 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -115113.733884 -116039.45849 -116039.560718 Force two-norm initial, final = 332.041 4.98557 Force max component initial, final = 65.0294 0.368981 Final line search alpha, max atom move = 0.0805782 0.0297318 Iterations, force evaluations = 140 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 88.09 Neigh | 0.40463 | 0.40463 | 0.40463 | 0.0 | 0.32 Comm | 0.043591 | 0.043591 | 0.043591 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 14.809 | 14.809 | 14.809 | 0.0 | 11.55 Other | | 0.01271 | | | 0.01 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17277 ave 17277 max 17277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 630252 ave 630252 max 630252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630252 Ave neighs/atom = 543.321 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 759.9 | 759.9 | 759.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -116039.56 0 -116039.56 -54033.763 13944.598 466 0 -117499.01 0 -117499.01 -31750.769 13588.661 Loop time of 170.132 on 1 procs for 326 steps with 1160 atoms 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -116039.560718 -117498.934907 -117499.009193 Force two-norm initial, final = 17375.2 219.517 Force max component initial, final = 17317.4 128.759 Final line search alpha, max atom move = 6.24762e-06 0.000804434 Iterations, force evaluations = 326 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.15 | 155.15 | 155.15 | 0.0 | 91.20 Neigh | 0.40222 | 0.40222 | 0.40222 | 0.0 | 0.24 Comm | 0.043905 | 0.043905 | 0.043905 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 14.319 | 14.319 | 14.319 | 0.0 | 8.42 Other | | 0.215 | | | 0.13 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18055 ave 18055 max 18055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649007 ave 649007 max 649007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649007 Ave neighs/atom = 559.489 Neighbor list builds = 3 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 = 5 21 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) = 762 | 762 | 762 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -117499.01 0 -117499.01 -31750.769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 atoms 314.6% 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18107 ave 18107 max 18107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640062 ave 640062 max 640062 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 = 640062 Ave neighs/atom = 551.778 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) = 762 | 762 | 762 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 -5095.2392 -117499.01 27.845652 123.99745 3.9355599 -31750.769 -32171.467 -591.38465 -95306.495 -616.52145 2.2128452 1192.1869 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1160 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18107 ave 18107 max 18107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640062 ave 640062 max 640062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 707100 ave 707100 max 707100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707100 Ave neighs/atom = 609.569 Neighbor list builds = 0 Dangerous builds = 0 1160 -5095.23924286393 eV 2.21284524020815 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:05:01