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 -29.4828 0) to (20.8455 29.4828 4.01172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63233 3.82148 4.01172 Created 218 atoms create_atoms CPU = 0.000439882 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63233 3.82148 4.01172 Created 218 atoms create_atoms CPU = 0.000248909 secs 218 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtPhIZJ/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 10 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 8 atoms, new total = 428 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 10 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) = 293.5 | 293.5 | 293.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43488.503 0 -43488.503 -911.97605 15 0 -43823.575 0 -43823.575 -9973.169 Loop time of 3.40009 on 1 procs for 15 steps with 428 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43488.5029019 -43823.542784 -43823.5752821 Force two-norm initial, final = 400.093 2.40869 Force max component initial, final = 91.5878 0.260276 Final line search alpha, max atom move = 0.18469 0.0480703 Iterations, force evaluations = 15 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9951 | 2.9951 | 2.9951 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.40277 | 0.40277 | 0.40277 | 0.0 | 11.85 Other | | 0.0005834 | | | 0.02 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237193 ave 237193 max 237193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237193 Ave neighs/atom = 554.189 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 293.5 | 293.5 | 293.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -43823.575 0 -43823.575 -9973.169 4931.0773 19 0 -43825.455 0 -43825.455 -1451.8961 4905.7628 Loop time of 1.26961 on 1 procs for 4 steps with 428 atoms 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43823.5752821 -43825.4537602 -43825.4549437 Force two-norm initial, final = 1023.63 3.09176 Force max component initial, final = 780.939 0.488602 Final line search alpha, max atom move = 6.75757e-05 3.30177e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.10281 | 0.10281 | 0.10281 | 0.0 | 8.10 Other | | 0.0009701 | | | 0.08 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238116 ave 238116 max 238116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238116 Ave neighs/atom = 556.346 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 10 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) = 296.8 | 296.8 | 296.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43825.455 0 -43825.455 -1451.8961 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 atoms 209.7% 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9328 ave 9328 max 9328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240029 ave 240029 max 240029 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 = 240029 Ave neighs/atom = 560.815 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) = 296.8 | 296.8 | 296.8 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 -1900.4516 -43825.455 20.799619 58.965649 3.9999272 -1451.8961 -1471.1337 -6.1395942 -4410.8372 3.5757081 2.2037649 323.02199 Loop time of 2.14577e-06 on 1 procs for 0 steps with 428 atoms 279.6% 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 | | 2.146e-06 | | |100.00 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9328 ave 9328 max 9328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240029 ave 240029 max 240029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262536 ave 262536 max 262536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262536 Ave neighs/atom = 613.402 Neighbor list builds = 0 Dangerous builds = 0 428 -1900.45158166804 eV 2.20376487233189 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:05