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 -64.0867 0) to (36.9984 64.0867 6.28386) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69206 5.75104 6.28386 Created 1249 atoms create_atoms CPU = 0.00179219 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69206 5.75104 6.28386 Created 1249 atoms create_atoms CPU = 0.00148916 secs 1249 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtzOKjK/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 = 7 22 2 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 26 atoms, new total = 2472 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 = 7 22 2 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) = 933 | 933 | 933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -245142.69 0 -245142.69 -2527.0433 843 0 -252787.14 0 -252787.14 -79777.14 Loop time of 996.086 on 1 procs for 843 steps with 2472 atoms 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -245142.685916 -252786.900899 -252787.143012 Force two-norm initial, final = 527.616 7.25025 Force max component initial, final = 88.9297 1.10749 Final line search alpha, max atom move = 0.0440989 0.0488389 Iterations, force evaluations = 843 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 821.99 | 821.99 | 821.99 | 0.0 | 82.52 Neigh | 10.255 | 10.255 | 10.255 | 0.0 | 1.03 Comm | 0.77943 | 0.77943 | 0.77943 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 162.6 | 162.6 | 162.6 | 0.0 | 16.32 Other | | 0.466 | | | 0.05 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20858 ave 20858 max 20858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23901e+06 ave 1.23901e+06 max 1.23901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1239011 Ave neighs/atom = 501.218 Neighbor list builds = 42 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 : 843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 935.2 | 935.2 | 935.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 843 0 -252787.14 0 -252787.14 -79777.14 29799.358 890 0 -253969.23 0 -253969.23 -13474.803 28504.414 Loop time of 35.4195 on 1 procs for 47 steps with 2472 atoms 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -252787.143012 -253969.091374 -253969.234478 Force two-norm initial, final = 52691.8 68.0018 Force max component initial, final = 49769.3 17.1073 Final line search alpha, max atom move = 2.96229e-06 5.06769e-05 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.589 | 30.589 | 30.589 | 0.0 | 86.36 Neigh | 0.32622 | 0.32622 | 0.32622 | 0.0 | 0.92 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4284 | 4.4284 | 4.4284 | 0.0 | 12.50 Other | | 0.05222 | | | 0.15 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21222 ave 21222 max 21222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.28426e+06 ave 1.28426e+06 max 1.28426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1284265 Ave neighs/atom = 519.525 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 = 6 22 2 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) = 938.3 | 938.3 | 938.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -253969.23 0 -253969.23 -13474.803 Loop time of 2.86102e-06 on 1 procs for 0 steps with 2472 atoms 174.8% 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 | | 2.861e-06 | | |100.00 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21225 ave 21225 max 21225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.29246e+06 ave 1.29246e+06 max 1.29246e+06 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 = 1292463 Ave neighs/atom = 522.841 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) = 938.3 | 938.3 | 938.3 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 -11013.148 -253969.23 35.281085 128.17337 6.3033641 -13474.803 -13653.345 -9.4596283 -40908.747 -41.826944 2.067335 1938.1494 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21225 ave 21225 max 21225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.29246e+06 ave 1.29246e+06 max 1.29246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53178e+06 ave 1.53178e+06 max 1.53178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1531778 Ave neighs/atom = 619.651 Neighbor list builds = 0 Dangerous builds = 0 2472 -11013.1482714633 eV 2.06733495921558 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:17:17