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 = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -34.7453 0) to (4.91333 34.7453 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91333 4.63233 4.01172 Created 62 atoms create_atoms CPU = 0.000219107 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91333 4.63233 4.01172 Created 62 atoms create_atoms CPU = 6.91414e-05 secs 62 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGM1RH6/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 = 1 12 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 4 atoms, new total = 120 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 = 1 12 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) = 209.9 | 209.9 | 209.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12304.64 0 -12304.64 -604.34093 9 0 -12331.343 0 -12331.343 558.56687 Loop time of 4.13939 on 1 procs for 9 steps with 120 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12304.6399619 -12331.342157 -12331.3426461 Force two-norm initial, final = 80.6039 1.97281 Force max component initial, final = 32.6553 0.277319 Final line search alpha, max atom move = 2.84443e-09 7.88813e-10 Iterations, force evaluations = 9 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.89 | 3.89 | 3.89 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029261 | 0.0029261 | 0.0029261 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.24579 | 0.24579 | 0.24579 | 0.0 | 5.94 Other | | 0.0006599 | | | 0.02 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71212 ave 71212 max 71212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71212 Ave neighs/atom = 593.433 Neighbor list builds = 0 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 210.6 | 210.6 | 210.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -12331.342 0 -12331.342 558.56255 1369.7237 11 0 -12331.39 0 -12331.39 826.91815 1369.4927 Loop time of 2.47021 on 1 procs for 2 steps with 120 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12331.3420231 -12331.3901866 -12331.390018 Force two-norm initial, final = 41.2762 5.493 Force max component initial, final = 32.7593 4.00872 Final line search alpha, max atom move = 2.14684e-10 8.60609e-10 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3503 | 2.3503 | 2.3503 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.11499 | 0.11499 | 0.11499 | 0.0 | 4.65 Other | | 0.003354 | | | 0.14 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 593.483 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 = 1 12 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) = 210.8 | 210.8 | 210.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12331.39 0 -12331.39 826.93173 Loop time of 1.90735e-06 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 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 = 71218 Ave neighs/atom = 593.483 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) = 210.8 | 210.8 | 210.8 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 -534.73967 -12331.39 4.9098248 69.490671 4.0139061 826.9415 837.89847 160.46628 2149.693 203.53611 2.3609299 48.362607 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6028 ave 6028 max 6028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73416 ave 73416 max 73416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73416 Ave neighs/atom = 611.8 Neighbor list builds = 0 Dangerous builds = 0 120 -534.739673828787 eV 2.36092985519972 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07