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 -66.8502 0) to (23.6339 66.8502 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04587 6.21829 5.09701 Created 690 atoms create_atoms CPU = 0.000717878 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04587 6.21829 5.09701 Created 690 atoms create_atoms CPU = 0.000543118 secs 690 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 = 8 42 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 12 atoms, new total = 1368 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 = 8 42 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) = 13.56 | 13.56 | 13.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5664.9312 0 -5664.9312 8444.9545 380 0 -5763.5728 0 -5763.5728 -9606.6667 Loop time of 13.186 on 1 procs for 380 steps with 1368 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 = -5664.93116868 -5763.56747926 -5763.57281904 Force two-norm initial, final = 67.0072 0.233702 Force max component initial, final = 20.797 0.0483623 Final line search alpha, max atom move = 1 0.0483623 Iterations, force evaluations = 380 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.1 | 13.1 | 13.1 | 0.0 | 99.35 Neigh | 0.028526 | 0.028526 | 0.028526 | 0.0 | 0.22 Comm | 0.033496 | 0.033496 | 0.033496 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0237 | | | 0.18 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65074 ave 65074 max 65074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130148 ave 130148 max 130148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130148 Ave neighs/atom = 95.1374 Neighbor list builds = 7 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380 0 -5763.5728 0 -5763.5728 -9606.6667 16105.815 387 0 -5764.0784 0 -5764.0784 -1713.3059 16025.298 Loop time of 0.147068 on 1 procs for 7 steps with 1368 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5763.57281904 -5764.07660328 -5764.07843055 Force two-norm initial, final = 167.043 2.40116 Force max component initial, final = 164.934 2.00631 Final line search alpha, max atom move = 0.000132295 0.000265425 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14546 | 0.14546 | 0.14546 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 0.85 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6849 ave 6849 max 6849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65328 ave 65328 max 65328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130656 ave 130656 max 130656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130656 Ave neighs/atom = 95.5088 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 = 8 42 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) = 12.59 | 12.59 | 12.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5764.0784 0 -5764.0784 -1713.3059 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65616 ave 65616 max 65616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131232 ave 131232 max 131232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131232 Ave neighs/atom = 95.9298 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) = 12.59 | 12.59 | 12.59 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 -5764.0784 -5764.0784 23.662717 133.70047 5.0653397 -1713.3059 -1713.3059 -124.76301 -4815.8143 -199.34032 2.3620884 4162.6521 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65616 ave 65616 max 65616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131232 ave 131232 max 131232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131232 Ave neighs/atom = 95.9298 Neighbor list builds = 0 Dangerous builds = 0 1368 -5764.0784305488 eV 2.36208840903245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13