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 -53.1754 0) to (37.5982 53.1754 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93655 6.06346 4.98 Created 916 atoms create_atoms CPU = 0.000533819 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93655 6.06346 4.98 Created 916 atoms create_atoms CPU = 0.000402927 secs 916 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 = 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 16 atoms, new total = 1816 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 = 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) = 16.2 | 16.2 | 16.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8002.6771 0 -8002.6771 10442.152 41 0 -8061.2141 0 -8061.2141 -2790.1613 Loop time of 2.97565 on 1 procs for 41 steps with 1816 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 = -8002.67713431 -8061.20617601 -8061.21406557 Force two-norm initial, final = 72.4529 0.355477 Force max component initial, final = 17.9349 0.0533518 Final line search alpha, max atom move = 1 0.0533518 Iterations, force evaluations = 41 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9625 | 2.9625 | 2.9625 | 0.0 | 99.56 Neigh | 0.0055461 | 0.0055461 | 0.0055461 | 0.0 | 0.19 Comm | 0.0044694 | 0.0044694 | 0.0044694 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003175 | | | 0.11 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121648 ave 121648 max 121648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243296 ave 243296 max 243296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243296 Ave neighs/atom = 133.974 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.21 | 16.21 | 16.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -8061.2141 0 -8061.2141 -2790.1613 19912.997 43 0 -8061.2324 0 -8061.2324 -734.46985 19890.769 Loop time of 0.167661 on 1 procs for 2 steps with 1816 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8061.21406557 -8061.23209024 -8061.23239044 Force two-norm initial, final = 44.1439 0.367929 Force max component initial, final = 36.0523 0.0798422 Final line search alpha, max atom move = 0.000341958 2.73027e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16677 | 0.16677 | 0.16677 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000643 | | | 0.38 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9456 ave 9456 max 9456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121616 ave 121616 max 121616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243232 ave 243232 max 243232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243232 Ave neighs/atom = 133.938 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 = 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) = 15.08 | 15.08 | 15.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8061.2324 0 -8061.2324 -734.46985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9464 ave 9464 max 9464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121636 ave 121636 max 121636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243272 ave 243272 max 243272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243272 Ave neighs/atom = 133.96 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 -8061.2324 -8061.2324 37.569356 106.35074 4.9782567 -734.46985 -734.46985 -1.7221598 -2195.2585 -6.4289355 2.3163976 618.60254 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9464 ave 9464 max 9464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121636 ave 121636 max 121636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243272 ave 243272 max 243272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243272 Ave neighs/atom = 133.96 Neighbor list builds = 0 Dangerous builds = 0 1816 -8061.23239043743 eV 2.31639756044297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03