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 -51.5485 0) to (36.4483 51.5485 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94976 4.77274 4.04981 Created 650 atoms create_atoms CPU = 0.000596046 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94976 4.77274 4.04981 Created 650 atoms create_atoms CPU = 0.000480175 secs 650 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 = 11 31 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 8 atoms, new total = 1292 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 = 11 31 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) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5459.0889 0 -5459.0889 16188.392 23 0 -5528.0347 0 -5528.0347 -1470.6502 Loop time of 1.51735 on 1 procs for 23 steps with 1292 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5459.08886315 -5528.03006562 -5528.03469182 Force two-norm initial, final = 103.247 0.193226 Force max component initial, final = 24.4607 0.0283975 Final line search alpha, max atom move = 0.919426 0.0261094 Iterations, force evaluations = 23 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 99.49 Neigh | 0.0048258 | 0.0048258 | 0.0048258 | 0.0 | 0.32 Comm | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001166 | | | 0.08 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72296 ave 72296 max 72296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144592 ave 144592 max 144592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144592 Ave neighs/atom = 111.913 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.58 | 13.58 | 13.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -5528.0347 0 -5528.0347 -1470.6502 15217.98 25 0 -5528.0531 0 -5528.0531 -715.86644 15211.275 Loop time of 0.193981 on 1 procs for 2 steps with 1292 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5528.03469182 -5528.05195183 -5528.05310229 Force two-norm initial, final = 29.0291 2.59309 Force max component initial, final = 27.5967 2.54233 Final line search alpha, max atom move = 0.000125979 0.00032028 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19325 | 0.19325 | 0.19325 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000545 | | | 0.28 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72346 ave 72346 max 72346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144692 ave 144692 max 144692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144692 Ave neighs/atom = 111.991 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 = 11 31 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) = 12.46 | 12.46 | 12.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5528.0531 0 -5528.0531 -715.86644 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72350 ave 72350 max 72350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144700 ave 144700 max 144700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144700 Ave neighs/atom = 111.997 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) = 12.46 | 12.46 | 12.46 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 -5528.0531 -5528.0531 36.470446 103.09697 4.0455597 -715.86644 -715.86644 -49.657242 -1830.4442 -267.49794 2.3005776 499.19523 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72350 ave 72350 max 72350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144700 ave 144700 max 144700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144700 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 1292 -5528.05310228802 eV 2.30057761752502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01