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 -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 = 0.000331163 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 = 0.000181913 secs 586 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPuSQo6/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 3 atoms, new total = 1169 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 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) = 817 | 817 | 817 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -115170.61 0 -115170.61 6376.611 195 0 -116723.25 0 -116723.25 -50600.694 Loop time of 144.743 on 1 procs for 195 steps with 1169 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -115170.605293 -116723.146387 -116723.250448 Force two-norm initial, final = 591.2 6.02234 Force max component initial, final = 90.6284 0.992863 Final line search alpha, max atom move = 0.0542653 0.053878 Iterations, force evaluations = 195 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.34 | 129.34 | 129.34 | 0.0 | 89.36 Neigh | 0.69528 | 0.69528 | 0.69528 | 0.0 | 0.48 Comm | 0.045676 | 0.045676 | 0.045676 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 14.652 | 14.652 | 14.652 | 0.0 | 10.12 Other | | 0.01285 | | | 0.01 Nlocal: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18647 ave 18647 max 18647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 638705 ave 638705 max 638705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638705 Ave neighs/atom = 546.369 Neighbor list builds = 6 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 817.7 | 817.7 | 817.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -116723.25 0 -116723.25 -50600.696 13944.598 287 0 -117765.43 0 -117765.43 -30266.759 13767.943 Loop time of 37.1933 on 1 procs for 92 steps with 1169 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 = -116723.251071 -117765.417697 -117765.426158 Force two-norm initial, final = 18448 1226.75 Force max component initial, final = 17912.6 1137.49 Final line search alpha, max atom move = 1.37031e-08 1.55872e-05 Iterations, force evaluations = 92 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.217 | 34.217 | 34.217 | 0.0 | 92.00 Neigh | 0.23292 | 0.23292 | 0.23292 | 0.0 | 0.63 Comm | 0.011046 | 0.011046 | 0.011046 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7021 | 2.7021 | 2.7021 | 0.0 | 7.26 Other | | 0.02996 | | | 0.08 Nlocal: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16674 ave 16674 max 16674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647793 ave 647793 max 647793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647793 Ave neighs/atom = 554.143 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 = 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) = 813.5 | 813.5 | 813.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -117765.43 0 -117765.43 -30266.747 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1169 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: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16807 ave 16807 max 16807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648979 ave 648979 max 648979 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 = 648979 Ave neighs/atom = 555.157 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) = 813.5 | 813.5 | 813.5 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 -5106.7918 -117765.42 28.613374 123.99745 3.8804961 -30266.745 -30667.779 1983.976 -100126.95 6139.6401 2.0862232 802.59986 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1169 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: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16807 ave 16807 max 16807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648979 ave 648979 max 648979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716154 ave 716154 max 716154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716154 Ave neighs/atom = 612.621 Neighbor list builds = 0 Dangerous builds = 0 1169 -5106.79181346676 eV 2.08622317354238 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:04