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 -41.9824 0) to (34.2761 41.9824 6.9485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.22582 4.02543 4.63233 Created 878 atoms create_atoms CPU = 0.00100923 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.22582 4.02543 4.63233 Created 878 atoms create_atoms CPU = 0.000835896 secs 878 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlX7Ag9/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 14 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 8 atoms, new total = 1748 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 14 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) = 612.5 | 612.5 | 612.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -178041.25 0 -178041.25 464.78436 35 0 -179560.18 0 -179560.18 -5315.1924 Loop time of 30.7187 on 1 procs for 35 steps with 1748 atoms 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -178041.251389 -179560.058561 -179560.1754 Force two-norm initial, final = 1130.11 4.88263 Force max component initial, final = 194.223 0.320035 Final line search alpha, max atom move = 0.106243 0.0340014 Iterations, force evaluations = 35 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.192 | 25.192 | 25.192 | 0.0 | 82.01 Neigh | 0.19643 | 0.19643 | 0.19643 | 0.0 | 0.64 Comm | 0.0091043 | 0.0091043 | 0.0091043 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3176 | 5.3176 | 5.3176 | 0.0 | 17.31 Other | | 0.003974 | | | 0.01 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 895584 ave 895584 max 895584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895584 Ave neighs/atom = 512.348 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 612.6 | 612.6 | 612.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -179560.18 0 -179560.18 -5315.1924 19997.685 39 0 -179564.77 0 -179564.77 -316.65964 19938.067 Loop time of 2.20516 on 1 procs for 4 steps with 1748 atoms 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -179560.1754 -179564.679943 -179564.773185 Force two-norm initial, final = 2897.48 89.1732 Force max component initial, final = 2804.5 78.1541 Final line search alpha, max atom move = 3.30663e-06 0.000258427 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9501 | 1.9501 | 1.9501 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.25275 | 0.25275 | 0.25275 | 0.0 | 11.46 Other | | 0.001719 | | | 0.08 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 893294 ave 893294 max 893294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893294 Ave neighs/atom = 511.038 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 = 6 14 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) = 612.2 | 612.2 | 612.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -179564.77 0 -179564.77 -316.65964 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 896865 ave 896865 max 896865 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 = 896865 Ave neighs/atom = 513.081 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) = 612.2 | 612.2 | 612.2 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 -7786.6655 -179564.77 34.164411 83.964716 6.9504399 -316.65964 -320.85538 -271.45113 -542.76396 -148.35104 2.0768532 1268.994 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1748 atoms 157.3% 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 896865 ave 896865 max 896865 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07499e+06 ave 1.07499e+06 max 1.07499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1074988 Ave neighs/atom = 614.982 Neighbor list builds = 0 Dangerous builds = 0 1748 -7786.66548127853 eV 2.0768531735716 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:35