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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -49.1361 0) to (20.0586 49.1361 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81406 4.25822 4.63233 Created 602 atoms create_atoms CPU = 0.000766993 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81406 4.25822 4.63233 Created 602 atoms create_atoms CPU = 0.000618935 secs 602 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXOG0La/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 = 4 17 2 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 4 atoms, new total = 1200 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 = 4 17 2 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) = 495.2 | 495.2 | 495.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -122308.26 0 -122308.26 3215.9847 54 0 -123484.8 0 -123484.8 -1513.9891 Loop time of 29.5296 on 1 procs for 54 steps with 1200 atoms 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -122308.261166 -123484.684811 -123484.797844 Force two-norm initial, final = 1020.55 4.94748 Force max component initial, final = 213.6 0.319572 Final line search alpha, max atom move = 0.11716 0.0374411 Iterations, force evaluations = 54 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.607 | 24.607 | 24.607 | 0.0 | 83.33 Neigh | 0.12959 | 0.12959 | 0.12959 | 0.0 | 0.44 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7763 | 4.7763 | 4.7763 | 0.0 | 16.17 Other | | 0.004466 | | | 0.02 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12956 ave 12956 max 12956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 627435 ave 627435 max 627435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627435 Ave neighs/atom = 522.862 Neighbor list builds = 1 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 496.1 | 496.1 | 496.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -123484.8 0 -123484.8 -1513.9891 13696.91 55 0 -123484.82 0 -123484.82 -972.94969 13692.481 Loop time of 0.733263 on 1 procs for 1 steps with 1200 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -123484.797844 -123484.797844 -123484.819736 Force two-norm initial, final = 185.994 19.7617 Force max component initial, final = 159.225 16.5629 Final line search alpha, max atom move = 6.28042e-06 0.000104022 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6209 | 0.6209 | 0.6209 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.11153 | 0.11153 | 0.11153 | 0.0 | 15.21 Other | | 0.0005398 | | | 0.07 Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13579 ave 13579 max 13579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628017 ave 628017 max 628017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628017 Ave neighs/atom = 523.347 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 = 4 17 2 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) = 496.2 | 496.2 | 496.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -123484.82 0 -123484.82 -972.94969 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1200 atoms 157.3% 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13581 ave 13581 max 13581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628118 ave 628118 max 628118 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 = 628118 Ave neighs/atom = 523.432 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) = 496.2 | 496.2 | 496.2 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 -5354.8086 -123484.82 20.054544 98.2723 6.9476546 -972.94969 -985.84128 -48.570899 -2992.9843 84.031361 2.0795328 568.24553 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1200 atoms 157.3% 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: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13581 ave 13581 max 13581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 628118 ave 628118 max 628118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736356 ave 736356 max 736356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736356 Ave neighs/atom = 613.63 Neighbor list builds = 0 Dangerous builds = 0 1200 -5354.80855316825 eV 2.07953277149832 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:32