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 -36.2835 0) to (18.1399 36.2835 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07918 5.07918 3.62799 Created 202 atoms create_atoms CPU = 0.000396013 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07918 5.07918 3.62799 Created 202 atoms create_atoms CPU = 0.00018692 secs 202 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeNWYqu/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 8 atoms, new total = 396 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) = 375.3 | 375.3 | 375.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -39130.721 0 -39130.721 -3112.2691 244 0 -39640.685 0 -39640.685 -68764.855 Loop time of 116.87 on 1 procs for 244 steps with 396 atoms 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -39130.7205003 -39640.6539854 -39640.6851446 Force two-norm initial, final = 317.579 2.63255 Force max component initial, final = 88.0587 0.370744 Final line search alpha, max atom move = 0.0706197 0.0261818 Iterations, force evaluations = 244 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.11 | 106.11 | 106.11 | 0.0 | 90.79 Neigh | 0.41165 | 0.41165 | 0.41165 | 0.0 | 0.35 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 10.24 | 10.24 | 10.24 | 0.0 | 8.76 Other | | 0.064 | | | 0.05 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217035 ave 217035 max 217035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217035 Ave neighs/atom = 548.068 Neighbor list builds = 5 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 375.2 | 375.2 | 375.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -39640.685 0 -39640.685 -68764.855 4775.7453 348 0 -40094.401 0 -40094.401 -41615.151 4692.5749 Loop time of 27.1696 on 1 procs for 104 steps with 396 atoms 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -39640.6851446 -40094.3731502 -40094.4012555 Force two-norm initial, final = 9501.59 46.6849 Force max component initial, final = 9492.31 28.8343 Final line search alpha, max atom move = 2.70672e-05 0.000780462 Iterations, force evaluations = 104 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.38 | 25.38 | 25.38 | 0.0 | 93.41 Neigh | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.52 Comm | 0.0077815 | 0.0077815 | 0.0077815 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.592 | 1.592 | 1.592 | 0.0 | 5.86 Other | | 0.04995 | | | 0.18 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224174 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 566.096 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 = 3 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) = 376.3 | 376.3 | 376.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -40094.401 0 -40094.401 -41615.151 Loop time of 2.14577e-06 on 1 procs for 0 steps with 396 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222526 ave 222526 max 222526 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 = 222526 Ave neighs/atom = 561.934 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) = 376.3 | 376.3 | 376.3 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 -1738.6578 -40094.401 16.710824 72.567028 3.8696709 -41615.151 -42166.551 393.27843 -126729.58 -163.35533 2.2309144 194.23868 Loop time of 1.19209e-06 on 1 procs for 0 steps with 396 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222526 ave 222526 max 222526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240852 ave 240852 max 240852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240852 Ave neighs/atom = 608.212 Neighbor list builds = 0 Dangerous builds = 0 396 -1738.65778187489 eV 2.23091436833882 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:02:26