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 -62.4219 0) to (31.2091 62.4219 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06094 5.06094 3.62799 Created 594 atoms create_atoms CPU = 0.000590086 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06094 5.06094 3.62799 Created 594 atoms create_atoms CPU = 0.000530005 secs 594 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCRsS76/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 12 atoms, new total = 1176 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 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) = 761.2 | 761.2 | 761.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -116702.85 0 -116702.85 -1201.4259 286 0 -118037.38 0 -118037.38 -59902.17 Loop time of 316.164 on 1 procs for 286 steps with 1176 atoms 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -116702.845962 -118037.259842 -118037.375572 Force two-norm initial, final = 371.912 4.9735 Force max component initial, final = 95.5007 0.326722 Final line search alpha, max atom move = 0.0868861 0.0283876 Iterations, force evaluations = 286 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.4 | 277.4 | 277.4 | 0.0 | 87.74 Neigh | 1.3995 | 1.3995 | 1.3995 | 0.0 | 0.44 Comm | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 37.059 | 37.059 | 37.059 | 0.0 | 11.72 Other | | 0.1326 | | | 0.04 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17398 ave 17398 max 17398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 637824 ave 637824 max 637824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637824 Ave neighs/atom = 542.367 Neighbor list builds = 6 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 761.9 | 761.9 | 761.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286 0 -118037.38 0 -118037.38 -59902.17 14135.614 375 0 -118924.4 0 -118924.4 -42840.757 14031.471 Loop time of 54.1867 on 1 procs for 89 steps with 1176 atoms 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -118037.375572 -118924.330353 -118924.39977 Force two-norm initial, final = 21849.4 172.093 Force max component initial, final = 21721.4 141.547 Final line search alpha, max atom move = 3.42046e-05 0.00484154 Iterations, force evaluations = 89 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.466 | 49.466 | 49.466 | 0.0 | 91.29 Neigh | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.30 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4451 | 4.4451 | 4.4451 | 0.0 | 8.20 Other | | 0.0862 | | | 0.16 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17652 ave 17652 max 17652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649935 ave 649935 max 649935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649935 Ave neighs/atom = 552.666 Neighbor list builds = 1 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) = 762.3 | 762.3 | 762.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -118924.4 0 -118924.4 -42840.757 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17963 ave 17963 max 17963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 644947 ave 644947 max 644947 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 = 644947 Ave neighs/atom = 548.424 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) = 762.3 | 762.3 | 762.3 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 -5157.05 -118924.4 29.21918 124.84381 3.8465215 -42840.757 -43408.397 305.09801 -129787.2 -743.08667 2.1792009 443.42918 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17963 ave 17963 max 17963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 644947 ave 644947 max 644947 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710360 ave 710360 max 710360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710360 Ave neighs/atom = 604.048 Neighbor list builds = 0 Dangerous builds = 0 1176 -5157.05002794811 eV 2.17920093965196 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:06:15