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 -69.7235 0) to (42.6946 69.7235 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93747 4.98 5.75041 Created 2356 atoms create_atoms CPU = 0.000672102 secs 2356 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93747 4.98 5.75041 Created 2356 atoms create_atoms CPU = 0.000576973 secs 2356 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 = 13 40 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 46 atoms, new total = 4666 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 = 13 40 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) = 34.17 | 34.17 | 34.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20650.109 0 -20650.109 -723.72525 31 0 -20694.947 0 -20694.947 -7095.3989 Loop time of 5.41738 on 1 procs for 31 steps with 4666 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 = -20650.1090078 -20694.9294679 -20694.9465552 Force two-norm initial, final = 56.3803 0.481486 Force max component initial, final = 11.003 0.131534 Final line search alpha, max atom move = 0.408021 0.0536688 Iterations, force evaluations = 31 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4072 | 5.4072 | 5.4072 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047059 | 0.0047059 | 0.0047059 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005509 | | | 0.10 Nlocal: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12893 ave 12893 max 12893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309864 ave 309864 max 309864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619728 ave 619728 max 619728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619728 Ave neighs/atom = 132.818 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 34.19 | 34.19 | 34.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -20694.947 0 -20694.947 -7095.3989 51353.764 34 0 -20695.233 0 -20695.233 -1781.5287 51204.321 Loop time of 0.648631 on 1 procs for 3 steps with 4666 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 = -20694.9465552 -20695.2326552 -20695.2326682 Force two-norm initial, final = 276.923 0.645138 Force max component initial, final = 206.557 0.383184 Final line search alpha, max atom move = 0.00127661 0.000489178 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64619 | 0.64619 | 0.64619 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001945 | | | 0.30 Nlocal: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12911 ave 12911 max 12911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311053 ave 311053 max 311053 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622106 ave 622106 max 622106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622106 Ave neighs/atom = 133.327 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 = 13 40 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) = 31.95 | 31.95 | 31.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20695.233 0 -20695.233 -1781.5287 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4666 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: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12916 ave 12916 max 12916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311183 ave 311183 max 311183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622366 ave 622366 max 622366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622366 Ave neighs/atom = 133.383 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) = 31.95 | 31.95 | 31.95 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 -20695.233 -20695.233 42.636768 139.44704 8.6121786 -1781.5287 -1781.5287 1.8578434 -5358.415 11.971108 2.184577 1668.8159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4666 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: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12916 ave 12916 max 12916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311183 ave 311183 max 311183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622366 ave 622366 max 622366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622366 Ave neighs/atom = 133.383 Neighbor list builds = 0 Dangerous builds = 0 4666 -20695.2326681532 eV 2.18457698481195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06