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 -59.0057 0) to (41.7208 59.0057 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22699 5.72409 5.09701 Created 1080 atoms create_atoms CPU = 0.00078392 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22699 5.72409 5.09701 Created 1080 atoms create_atoms CPU = 0.000647068 secs 1080 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 = 13 37 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 48 atoms, new total = 2112 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 = 13 37 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) = 14.98 | 14.98 | 14.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8753.8419 0 -8753.8419 -6623.5491 861 0 -8940.6775 0 -8940.6775 -27726.146 Loop time of 43.3268 on 1 procs for 861 steps with 2112 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 = -8753.84192817 -8940.66983981 -8940.67747458 Force two-norm initial, final = 9.21981 0.382344 Force max component initial, final = 1.57204 0.0842658 Final line search alpha, max atom move = 0.744115 0.0627034 Iterations, force evaluations = 861 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.053 | 43.053 | 43.053 | 0.0 | 99.37 Neigh | 0.094606 | 0.094606 | 0.094606 | 0.0 | 0.22 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07757 | | | 0.18 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105145 ave 105145 max 105145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210290 ave 210290 max 210290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210290 Ave neighs/atom = 99.5691 Neighbor list builds = 14 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 : 861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.1 | 16.1 | 16.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 861 0 -8940.6775 0 -8940.6775 -27726.146 25095.287 886 0 -8957.9552 0 -8957.9552 23403.448 24305.734 Loop time of 0.601203 on 1 procs for 25 steps with 2112 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8940.67747458 -8957.95496479 -8957.95519409 Force two-norm initial, final = 1365.5 0.984863 Force max component initial, final = 1193.83 0.175329 Final line search alpha, max atom move = 0.00021279 3.73082e-05 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59486 | 0.59486 | 0.59486 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004995 | | | 0.83 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105122 ave 105122 max 105122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210244 ave 210244 max 210244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210244 Ave neighs/atom = 99.5473 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 = 13 37 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) = 15.08 | 15.08 | 15.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8957.9552 0 -8957.9552 23403.448 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9029 ave 9029 max 9029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109899 ave 109899 max 109899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219798 ave 219798 max 219798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219798 Ave neighs/atom = 104.071 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) = 15.08 | 15.08 | 15.08 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 -8957.9552 -8957.9552 41.388227 118.01147 4.9763133 23403.448 23403.448 -11.465114 70229.401 -7.5930509 2.3176618 6191.9849 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9029 ave 9029 max 9029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109899 ave 109899 max 109899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219798 ave 219798 max 219798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219798 Ave neighs/atom = 104.071 Neighbor list builds = 0 Dangerous builds = 0 2112 -8957.95519409481 eV 2.31766175465597 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44