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 -34.6044 0) to (42.3781 34.6044 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.06365 4.26595 4.67631 Created 877 atoms create_atoms CPU = 0.000380993 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.06365 4.26595 4.67631 Created 877 atoms create_atoms CPU = 0.000201941 secs 877 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 = 13 21 3 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 = 1740 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 = 13 21 3 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) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7244.9185 0 -7244.9185 29394.825 60 0 -7423.6723 0 -7423.6723 -2596.144 Loop time of 6.09418 on 1 procs for 60 steps with 1740 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 = -7244.91852324 -7423.66490877 -7423.67232417 Force two-norm initial, final = 151.447 0.288242 Force max component initial, final = 18.5691 0.0613811 Final line search alpha, max atom move = 1 0.0613811 Iterations, force evaluations = 60 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0748 | 6.0748 | 6.0748 | 0.0 | 99.68 Neigh | 0.01165 | 0.01165 | 0.01165 | 0.0 | 0.19 Comm | 0.0038228 | 0.0038228 | 0.0038228 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003893 | | | 0.06 Nlocal: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97118 ave 97118 max 97118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194236 ave 194236 max 194236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194236 Ave neighs/atom = 111.63 Neighbor list builds = 2 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -7423.6723 0 -7423.6723 -2596.144 20573.014 62 0 -7423.7265 0 -7423.7265 688.49041 20533.386 Loop time of 0.234114 on 1 procs for 2 steps with 1740 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7423.67232417 -7423.72018328 -7423.72645818 Force two-norm initial, final = 69.8271 7.73107 Force max component initial, final = 64.9784 7.70009 Final line search alpha, max atom move = 4.69079e-05 0.000361196 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23349 | 0.23349 | 0.23349 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00049 | | | 0.21 Nlocal: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97064 ave 97064 max 97064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194128 ave 194128 max 194128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194128 Ave neighs/atom = 111.568 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 = 13 21 3 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) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7423.7265 0 -7423.7265 688.49041 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1740 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: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97083 ave 97083 max 97083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194166 ave 194166 max 194166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194166 Ave neighs/atom = 111.59 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) = 13.5 | 13.5 | 13.5 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 -7423.7265 -7423.7265 42.363514 69.208854 7.0033679 688.49041 688.49041 600.61543 1416.4463 48.409489 2.2779341 1749.9506 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1740 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: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97083 ave 97083 max 97083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194166 ave 194166 max 194166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194166 Ave neighs/atom = 111.59 Neighbor list builds = 0 Dangerous builds = 0 1740 -7423.72645817619 eV 2.27793407779049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06