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 -66.9004 0) to (33.4484 66.9004 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11564 5.11564 3.62799 Created 682 atoms create_atoms CPU = 0.000654936 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11564 5.11564 3.62799 Created 682 atoms create_atoms CPU = 0.000492811 secs 682 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcO7o4r/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 23 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 16 atoms, new total = 1348 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 23 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) = 838.3 | 838.3 | 838.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -133576.25 0 -133576.25 -1777.9939 139 0 -135267.34 0 -135267.34 -56697.282 Loop time of 137.632 on 1 procs for 139 steps with 1348 atoms 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -133576.254804 -135267.20903 -135267.342313 Force two-norm initial, final = 386.465 5.65105 Force max component initial, final = 79.9736 0.330731 Final line search alpha, max atom move = 0.103371 0.034188 Iterations, force evaluations = 139 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.64 | 120.64 | 120.64 | 0.0 | 87.65 Neigh | 0.79515 | 0.79515 | 0.79515 | 0.0 | 0.58 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 16.013 | 16.013 | 16.013 | 0.0 | 11.63 Other | | 0.08188 | | | 0.06 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19109 ave 19109 max 19109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 728909 ave 728909 max 728909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728909 Ave neighs/atom = 540.734 Neighbor list builds = 4 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 : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 838.3 | 838.3 | 838.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -135267.34 0 -135267.34 -56697.282 16236.791 235 0 -136315.87 0 -136315.87 -41589.163 16020.378 Loop time of 58.3113 on 1 procs for 96 steps with 1348 atoms 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -135267.342313 -136315.765315 -136315.873423 Force two-norm initial, final = 23501 219.072 Force max component initial, final = 23475.6 143.305 Final line search alpha, max atom move = 4.46156e-06 0.000639364 Iterations, force evaluations = 96 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.216 | 53.216 | 53.216 | 0.0 | 91.26 Neigh | 0.32851 | 0.32851 | 0.32851 | 0.0 | 0.56 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6578 | 4.6578 | 4.6578 | 0.0 | 7.99 Other | | 0.09056 | | | 0.16 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19689 ave 19689 max 19689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742311 ave 742311 max 742311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742311 Ave neighs/atom = 550.676 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 = 6 23 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) = 840.4 | 840.4 | 840.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -136315.87 0 -136315.87 -41589.163 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19773 ave 19773 max 19773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740829 ave 740829 max 740829 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 = 740829 Ave neighs/atom = 549.576 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) = 840.4 | 840.4 | 840.4 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 -5911.2157 -136315.87 31.096261 133.80086 3.8503984 -41589.163 -42140.219 577.77947 -127278.49 280.05336 2.2529519 572.74456 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1348 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19773 ave 19773 max 19773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 740829 ave 740829 max 740829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 818168 ave 818168 max 818168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818168 Ave neighs/atom = 606.95 Neighbor list builds = 0 Dangerous builds = 0 1348 -5911.21569842155 eV 2.25295186385261 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:21