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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -70.6072 0) to (40.7631 70.6072 6.09923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47563 5.62019 6.09923 Created 1609 atoms create_atoms CPU = 0.00100899 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47563 5.62019 6.09923 Created 1609 atoms create_atoms CPU = 0.000869989 secs 1609 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 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 34 atoms, new total = 3184 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 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) = 21.12 | 21.12 | 21.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14081.685 0 -14081.685 -190.25185 42 0 -14122.804 0 -14122.804 -11129.851 Loop time of 4.65049 on 1 procs for 42 steps with 3184 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 = -14081.6851624 -14122.7923076 -14122.8039704 Force two-norm initial, final = 38.815 0.418018 Force max component initial, final = 8.39462 0.0884735 Final line search alpha, max atom move = 0.760628 0.0672954 Iterations, force evaluations = 42 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6175 | 4.6175 | 4.6175 | 0.0 | 99.29 Neigh | 0.02191 | 0.02191 | 0.02191 | 0.0 | 0.47 Comm | 0.0059288 | 0.0059288 | 0.0059288 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005145 | | | 0.11 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12429 ave 12429 max 12429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212436 ave 212436 max 212436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424872 ave 424872 max 424872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424872 Ave neighs/atom = 133.44 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.15 | 21.15 | 21.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -14122.804 0 -14122.804 -11129.851 35109.184 45 0 -14123.157 0 -14123.157 -4096.9791 34973.476 Loop time of 0.375134 on 1 procs for 3 steps with 3184 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14122.8039704 -14123.1574553 -14123.1574638 Force two-norm initial, final = 257.526 0.585353 Force max component initial, final = 188.028 0.2803 Final line search alpha, max atom move = 0.00274012 0.000768058 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37338 | 0.37338 | 0.37338 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001354 | | | 0.36 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12431 ave 12431 max 12431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212427 ave 212427 max 212427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424854 ave 424854 max 424854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424854 Ave neighs/atom = 133.434 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 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) = 20.02 | 20.02 | 20.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14123.157 0 -14123.157 -4096.9791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3184 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: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12458 ave 12458 max 12458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212515 ave 212515 max 212515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425030 ave 425030 max 425030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425030 Ave neighs/atom = 133.489 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) = 20.02 | 20.02 | 20.02 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 -14123.157 -14123.157 40.686161 141.21441 6.0871369 -4096.9791 -4096.9791 12.816661 -12291.624 -12.129597 2.2160232 991.78613 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3184 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 | | 1.192e-06 | | |100.00 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12458 ave 12458 max 12458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212515 ave 212515 max 212515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425030 ave 425030 max 425030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425030 Ave neighs/atom = 133.489 Neighbor list builds = 0 Dangerous builds = 0 3184 -14123.1574638128 eV 2.21602323724508 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05