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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -63.6652 0) to (36.755 63.6652 6.24253) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65462 5.71322 6.24253 Created 1249 atoms create_atoms CPU = 0.00077486 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65462 5.71322 6.24253 Created 1249 atoms create_atoms CPU = 0.000648022 secs 1249 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 40 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 29 atoms, new total = 2469 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 40 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) = 16.63 | 16.63 | 16.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10209.844 0 -10209.844 2245.4225 670 0 -10406.466 0 -10406.466 -15680.309 Loop time of 38.5195 on 1 procs for 670 steps with 2469 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10209.8440847 -10406.4573957 -10406.46632 Force two-norm initial, final = 72.0195 0.377993 Force max component initial, final = 24.7776 0.110366 Final line search alpha, max atom move = 0.941884 0.103952 Iterations, force evaluations = 670 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.271 | 38.271 | 38.271 | 0.0 | 99.36 Neigh | 0.10123 | 0.10123 | 0.10123 | 0.0 | 0.26 Comm | 0.080664 | 0.080664 | 0.080664 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06655 | | | 0.17 Nlocal: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121609 ave 121609 max 121609 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243218 ave 243218 max 243218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243218 Ave neighs/atom = 98.5087 Neighbor list builds = 13 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 : 670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17 | 17 | 17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 670 0 -10406.466 0 -10406.466 -15680.309 29215.279 687 0 -10412.35 0 -10412.35 -5444.4799 29031.787 Loop time of 0.600897 on 1 procs for 17 steps with 2469 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10406.46632 -10412.3474344 -10412.3499121 Force two-norm initial, final = 641.9 18.7168 Force max component initial, final = 612.733 14.1619 Final line search alpha, max atom move = 0.00323413 0.0458014 Iterations, force evaluations = 17 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59538 | 0.59538 | 0.59538 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004465 | | | 0.74 Nlocal: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121790 ave 121790 max 121790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243580 ave 243580 max 243580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243580 Ave neighs/atom = 98.6553 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 40 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) = 15.91 | 15.91 | 15.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10412.35 0 -10412.35 -5444.4799 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2469 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: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123364 ave 123364 max 123364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246728 ave 246728 max 246728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246728 Ave neighs/atom = 99.9303 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) = 15.91 | 15.91 | 15.91 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 -10412.35 -10412.35 36.170725 127.33042 6.3035383 -5444.4799 -5444.4799 769.12728 -17767.677 665.10982 2.2860605 5387.3263 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2469 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: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123364 ave 123364 max 123364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246728 ave 246728 max 246728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246728 Ave neighs/atom = 99.9303 Neighbor list builds = 0 Dangerous builds = 0 2469 -10412.349912124 eV 2.28606050131639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39