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 -36.3305 0) to (18.1638 36.3305 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98718 3.98718 2.83671 Created 165 atoms create_atoms CPU = 0.00031209 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98718 3.98718 2.83671 Created 165 atoms create_atoms CPU = 0.000140905 secs 165 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQZA9SK/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 13 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 2 atoms, new total = 328 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 13 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) = 333.6 | 333.6 | 333.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33325.18 0 -33325.18 3476.5395 32 0 -33751.711 0 -33751.711 -2152.6522 Loop time of 8.60739 on 1 procs for 32 steps with 328 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33325.1799035 -33751.6897046 -33751.7111887 Force two-norm initial, final = 588.982 2.14909 Force max component initial, final = 201.884 0.241096 Final line search alpha, max atom move = 0.171139 0.0412609 Iterations, force evaluations = 32 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8263 | 7.8263 | 7.8263 | 0.0 | 90.93 Neigh | 0.052175 | 0.052175 | 0.052175 | 0.0 | 0.61 Comm | 0.0045378 | 0.0045378 | 0.0045378 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.72327 | 0.72327 | 0.72327 | 0.0 | 8.40 Other | | 0.001128 | | | 0.01 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9288 ave 9288 max 9288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190795 ave 190795 max 190795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190795 Ave neighs/atom = 581.692 Neighbor list builds = 1 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 334.4 | 334.4 | 334.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -33751.711 0 -33751.711 -2152.6522 3743.8982 37 0 -33752.668 0 -33752.668 1688.9548 3735.3316 Loop time of 1.19623 on 1 procs for 5 steps with 328 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33751.7111887 -33752.6683781 -33752.6684776 Force two-norm initial, final = 484.77 3.19108 Force max component initial, final = 483.76 1.27696 Final line search alpha, max atom move = 0.000268442 0.00034279 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.064578 | 0.064578 | 0.064578 | 0.0 | 5.40 Other | | 0.001056 | | | 0.09 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190348 ave 190348 max 190348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190348 Ave neighs/atom = 580.329 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 13 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) = 334.6 | 334.6 | 334.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33752.668 0 -33752.668 1688.9548 Loop time of 9.53674e-07 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191951 ave 191951 max 191951 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 = 191951 Ave neighs/atom = 585.216 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) = 334.6 | 334.6 | 334.6 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 -1463.6542 -33752.668 18.192283 72.660981 2.8257953 1688.9548 1711.3334 16.737415 5093.6028 23.659958 2.1786199 95.130129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191951 ave 191951 max 191951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203828 ave 203828 max 203828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203828 Ave neighs/atom = 621.427 Neighbor list builds = 0 Dangerous builds = 0 328 -1463.65422278475 eV 2.17861986177171 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10