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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -45.8794 0) to (32.4391 45.8794 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00724 6.23005 5.09731 Created 650 atoms create_atoms CPU = 0.000460148 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00724 6.23005 5.09731 Created 650 atoms create_atoms CPU = 0.000255108 secs 650 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 = 11 31 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 16 atoms, new total = 1284 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 = 11 31 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) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5407.1382 0 -5407.1382 -170.64366 143 0 -5443.1201 0 -5443.1201 -12785.637 Loop time of 4.382 on 1 procs for 143 steps with 1284 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5407.13815799 -5443.11571902 -5443.1201175 Force two-norm initial, final = 27.1916 0.19652 Force max component initial, final = 7.11198 0.03915 Final line search alpha, max atom move = 1 0.03915 Iterations, force evaluations = 143 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3523 | 4.3523 | 4.3523 | 0.0 | 99.32 Neigh | 0.0089121 | 0.0089121 | 0.0089121 | 0.0 | 0.20 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008933 | | | 0.20 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5673 ave 5673 max 5673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49530 ave 49530 max 49530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99060 ave 99060 max 99060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99060 Ave neighs/atom = 77.1495 Neighbor list builds = 3 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 : 143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143 0 -5443.1201 0 -5443.1201 -12785.637 15172.518 146 0 -5443.3143 0 -5443.3143 -5379.5988 15101.868 Loop time of 0.075516 on 1 procs for 3 steps with 1284 atoms 105.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5443.1201175 -5443.30919045 -5443.31425697 Force two-norm initial, final = 117.372 1.40976 Force max component initial, final = 84.2543 1.05061 Final line search alpha, max atom move = 6.79987e-05 7.14399e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074841 | 0.074841 | 0.074841 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005209 | | | 0.69 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49526 ave 49526 max 49526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99052 ave 99052 max 99052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99052 Ave neighs/atom = 77.1433 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 = 11 31 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) = 11.9 | 11.9 | 11.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5443.3143 0 -5443.3143 -5379.5988 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1284 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 | | 1.907e-06 | | |100.00 Nlocal: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49542 ave 49542 max 49542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99084 ave 99084 max 99084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99084 Ave neighs/atom = 77.1682 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) = 11.9 | 11.9 | 11.9 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 -5443.3143 -5443.3143 32.366088 91.758815 5.0850198 -5379.5988 -5379.5988 111.20938 -16152.943 -97.062924 2.3252119 689.88372 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1284 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: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49542 ave 49542 max 49542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99084 ave 99084 max 99084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99084 Ave neighs/atom = 77.1682 Neighbor list builds = 0 Dangerous builds = 0 1284 -5443.31425697269 eV 2.32521193948893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04