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 -38.4852 0) to (27.2106 38.4852 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25116 6.07604 5.09701 Created 458 atoms create_atoms CPU = 0.000270128 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25116 6.07604 5.09701 Created 458 atoms create_atoms CPU = 0.000151157 secs 458 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 = 9 24 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 14 atoms, new total = 902 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 = 9 24 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) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3697.3233 0 -3697.3233 20599.121 197 0 -3791.484 0 -3791.484 -15286.261 Loop time of 4.32723 on 1 procs for 197 steps with 902 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 = -3697.32333659 -3791.48026365 -3791.48400901 Force two-norm initial, final = 89.3971 0.222514 Force max component initial, final = 29.2692 0.0536652 Final line search alpha, max atom move = 1 0.0536652 Iterations, force evaluations = 197 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.296 | 4.296 | 4.296 | 0.0 | 99.28 Neigh | 0.01186 | 0.01186 | 0.01186 | 0.0 | 0.27 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008186 | | | 0.19 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4654 ave 4654 max 4654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42298 ave 42298 max 42298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84596 ave 84596 max 84596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84596 Ave neighs/atom = 93.7871 Neighbor list builds = 4 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -3791.484 0 -3791.484 -15286.261 10675.209 210 0 -3792.8613 0 -3792.8613 3491.1747 10548.437 Loop time of 0.180218 on 1 procs for 13 steps with 902 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 = -3791.48400901 -3792.86113371 -3792.86132728 Force two-norm initial, final = 237.506 1.17914 Force max component initial, final = 226.067 0.903649 Final line search alpha, max atom move = 0.000388017 0.000350631 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17832 | 0.17832 | 0.17832 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001486 | | | 0.82 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4639 ave 4639 max 4639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42360 ave 42360 max 42360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84720 ave 84720 max 84720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84720 Ave neighs/atom = 93.9246 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 = 9 24 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) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3792.8613 0 -3792.8613 3491.1747 Loop time of 1.90735e-06 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42716 ave 42716 max 42716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85432 ave 85432 max 85432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85432 Ave neighs/atom = 94.714 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) = 10.98 | 10.98 | 10.98 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 -3792.8613 -3792.8613 27.213814 76.970336 5.0358795 3491.1747 3491.1747 -27.127756 10636.259 -135.60694 2.3459312 3499.3097 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42716 ave 42716 max 42716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85432 ave 85432 max 85432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85432 Ave neighs/atom = 94.714 Neighbor list builds = 0 Dangerous builds = 0 902 -3792.86132727725 eV 2.34593115853494 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04