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 = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -44.14 0) to (22.0682 44.14 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.17506 4.17506 3.62799 Created 298 atoms create_atoms CPU = 0.000226021 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.17506 4.17506 3.62799 Created 298 atoms create_atoms CPU = 9.39369e-05 secs 298 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVSshKj/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 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 12 atoms, new total = 584 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 = 4 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) = 495.9 | 495.9 | 495.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -57459.927 0 -57459.927 -1840.4136 140 0 -58105.407 0 -58105.407 -53852.247 Loop time of 56.364 on 1 procs for 140 steps with 584 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -57459.92723 -58105.3503075 -58105.4072967 Force two-norm initial, final = 211.173 5.8602 Force max component initial, final = 51.0057 0.751324 Final line search alpha, max atom move = 0.0537456 0.0403804 Iterations, force evaluations = 140 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.969 | 50.969 | 50.969 | 0.0 | 90.43 Neigh | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.43 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1277 | 5.1277 | 5.1277 | 0.0 | 9.10 Other | | 0.00558 | | | 0.01 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11736 ave 11736 max 11736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 319386 ave 319386 max 319386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319386 Ave neighs/atom = 546.894 Neighbor list builds = 3 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 496.7 | 496.7 | 496.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -58105.407 0 -58105.407 -53852.245 7067.9773 280 0 -59078.934 0 -59078.934 -6657.531 6727.5041 Loop time of 30.1365 on 1 procs for 140 steps with 584 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -58105.4065049 -59078.9317932 -59078.9335126 Force two-norm initial, final = 8907.39 172.663 Force max component initial, final = 8907.23 75.9064 Final line search alpha, max atom move = 1.00238e-07 7.6087e-06 Iterations, force evaluations = 140 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.016 | 28.016 | 28.016 | 0.0 | 92.96 Neigh | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.50 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9321 | 1.9321 | 1.9321 | 0.0 | 6.41 Other | | 0.02671 | | | 0.09 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10805 ave 10805 max 10805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332929 ave 332929 max 332929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332929 Ave neighs/atom = 570.084 Neighbor list builds = 2 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 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) = 496.2 | 496.2 | 496.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -59078.931 0 -59078.931 -6657.5467 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11106 ave 11106 max 11106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332252 ave 332252 max 332252 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 = 332252 Ave neighs/atom = 568.925 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 -2561.905 -59078.933 19.132355 88.280028 3.9831172 -6657.5487 -6745.7612 63.808314 -21161.716 860.6238 2.0813229 1679.8566 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11106 ave 11106 max 11106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332252 ave 332252 max 332252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363284 ave 363284 max 363284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363284 Ave neighs/atom = 622.062 Neighbor list builds = 0 Dangerous builds = 0 584 -2561.90500627624 eV 2.08132294265857 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:27