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_MaiselKoZhang_2017_VNiTi__SM_971529344487_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 -42.5527 0) to (52.1118 42.5527 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99703 5.24578 5.75041 Created 1755 atoms create_atoms CPU = 0.000496864 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99703 5.24578 5.75041 Created 1755 atoms create_atoms CPU = 0.00037694 secs 1755 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 = 15 25 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 54 atoms, new total = 3456 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 = 15 25 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) = 21.08 | 21.08 | 21.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15238.714 0 -15238.714 -844.1331 65 0 -15315.85 0 -15315.85 -16332.545 Loop time of 8.18037 on 1 procs for 65 steps with 3456 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 = -15238.7139331 -15315.8352097 -15315.8496927 Force two-norm initial, final = 57.0052 0.455602 Force max component initial, final = 9.88354 0.097278 Final line search alpha, max atom move = 1 0.097278 Iterations, force evaluations = 65 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1359 | 8.1359 | 8.1359 | 0.0 | 99.46 Neigh | 0.0272 | 0.0272 | 0.0272 | 0.0 | 0.33 Comm | 0.0081341 | 0.0081341 | 0.0081341 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009127 | | | 0.11 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230681 ave 230681 max 230681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461362 ave 461362 max 461362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461362 Ave neighs/atom = 133.496 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.14 | 21.14 | 21.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -15315.85 0 -15315.85 -16332.545 38254.547 70 0 -15317.224 0 -15317.224 -2866.5419 37968.492 Loop time of 0.442519 on 1 procs for 5 steps with 3456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15315.8496927 -15317.220762 -15317.2236603 Force two-norm initial, final = 517.548 7.62106 Force max component initial, final = 386.867 7.4654 Final line search alpha, max atom move = 5.40851e-05 0.000403767 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44076 | 0.44076 | 0.44076 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00142 | | | 0.32 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9749 ave 9749 max 9749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230678 ave 230678 max 230678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461356 ave 461356 max 461356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461356 Ave neighs/atom = 133.494 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 = 15 25 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) = 20.04 | 20.04 | 20.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15317.224 0 -15317.224 -2866.5419 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231544 ave 231544 max 231544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463088 ave 463088 max 463088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463088 Ave neighs/atom = 133.995 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) = 20.04 | 20.04 | 20.04 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 -15317.224 -15317.224 51.887729 85.105319 8.59809 -2866.5419 -2866.5419 59.768655 -8973.4105 314.01607 2.1975771 1582.7128 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231544 ave 231544 max 231544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463088 ave 463088 max 463088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463088 Ave neighs/atom = 133.995 Neighbor list builds = 0 Dangerous builds = 0 3456 -15317.223660335 eV 2.19757708886592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09