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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -57.4188 0) to (33.1491 57.4188 4.95998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45286 4.57042 4.95998 Created 806 atoms create_atoms CPU = 0.000643015 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45286 4.57042 4.95998 Created 806 atoms create_atoms CPU = 0.000510931 secs 806 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 34 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 = 1600 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 34 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) = 14.42 | 14.42 | 14.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6803.8355 0 -6803.8355 6614.1126 34 0 -6841.8567 0 -6841.8567 -3811.6504 Loop time of 3.25636 on 1 procs for 34 steps with 1600 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6803.83553687 -6841.85115906 -6841.8567304 Force two-norm initial, final = 51.78 0.230428 Force max component initial, final = 11.4885 0.0441321 Final line search alpha, max atom move = 1 0.0441321 Iterations, force evaluations = 34 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2445 | 3.2445 | 3.2445 | 0.0 | 99.63 Neigh | 0.0062129 | 0.0062129 | 0.0062129 | 0.0 | 0.19 Comm | 0.0034165 | 0.0034165 | 0.0034165 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002274 | | | 0.07 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89548 ave 89548 max 89548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179096 ave 179096 max 179096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179096 Ave neighs/atom = 111.935 Neighbor list builds = 1 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.44 | 14.44 | 14.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -6841.8567 0 -6841.8567 -3811.6504 18881.461 36 0 -6841.8642 0 -6841.8642 -3044.1536 18872.961 Loop time of 0.308869 on 1 procs for 2 steps with 1600 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6841.8567304 -6841.86363143 -6841.86424082 Force two-norm initial, final = 21.935 0.236718 Force max component initial, final = 21.8969 0.0436792 Final line search alpha, max atom move = 0.000147072 6.424e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30785 | 0.30785 | 0.30785 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007787 | | | 0.25 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89562 ave 89562 max 89562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179124 ave 179124 max 179124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179124 Ave neighs/atom = 111.953 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 34 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) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6841.8642 0 -6841.8642 -3044.1536 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1600 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: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89562 ave 89562 max 89562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179124 ave 179124 max 179124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179124 Ave neighs/atom = 111.953 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) = 13.31 | 13.31 | 13.31 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 -6841.8642 -6841.8642 33.126828 114.83757 4.9610798 -3044.1536 -3044.1536 -2.7871768 -9126.0686 -3.6050028 2.3425162 747.48381 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1600 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: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89562 ave 89562 max 89562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179124 ave 179124 max 179124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179124 Ave neighs/atom = 111.953 Neighbor list builds = 0 Dangerous builds = 0 1600 -6841.86424082072 eV 2.34251622709076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03