LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -34.2149 0) to (12.0958 34.2149 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 4.75167 4.03192 Created 146 atoms create_atoms CPU = 0.000169039 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 4.75167 4.03192 Created 146 atoms create_atoms CPU = 6.10352e-05 secs 146 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 4 atoms, new total = 288 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 23 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1191.9658 0 -1191.9658 49594.252 33 0 -1228.4392 0 -1228.4392 7807.0579 Loop time of 0.19205 on 1 procs for 33 steps with 288 atoms 104.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1191.96581887 -1228.43821776 -1228.43915661 Force two-norm initial, final = 133.829 0.0921798 Force max component initial, final = 47.1776 0.0177414 Final line search alpha, max atom move = 1 0.0177414 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19072 | 0.19072 | 0.19072 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000582 | | | 0.30 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18692 ave 18692 max 18692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18692 Ave neighs/atom = 64.9028 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -1228.4392 0 -1228.4392 7807.0579 3337.2628 35 0 -1228.4477 0 -1228.4477 4436.8277 3344.0124 Loop time of 0.010107 on 1 procs for 2 steps with 288 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1228.43915661 -1228.44763972 -1228.44767479 Force two-norm initial, final = 11.9724 0.165984 Force max component initial, final = 8.93875 0.124012 Final line search alpha, max atom move = 0.00162157 0.000201095 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099459 | 0.0099459 | 0.0099459 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001204 | | | 1.19 Nlocal: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9340 ave 9340 max 9340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18680 ave 18680 max 18680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18680 Ave neighs/atom = 64.8611 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 23 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.392 | 9.392 | 9.392 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1228.4477 0 -1228.4477 4436.8277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 288 atoms 0.0% 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 64.8056 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.392 | 9.392 | 9.392 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 -1228.4477 -1228.4477 12.107504 68.429706 4.0361619 4436.8277 4436.8277 30.934883 13339.027 -59.478959 2.2300448 247.71286 Loop time of 1.19209e-06 on 1 procs for 0 steps with 288 atoms 0.0% 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: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 64.8056 Neighbor list builds = 0 Dangerous builds = 0 288 -1228.44767478759 eV 2.2300448236843 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00