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 -52.1154 0) to (42.5491 52.1154 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24578 4.99703 5.75041 Created 1755 atoms create_atoms CPU = 0.000491858 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24578 4.99703 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 = 13 30 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 38 atoms, new total = 3472 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 30 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) = 21.16 | 21.16 | 21.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15340.552 0 -15340.552 808.64517 40 0 -15383.83 0 -15383.83 -6722.65 Loop time of 4.43485 on 1 procs for 40 steps with 3472 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15340.5524868 -15383.8159971 -15383.8304433 Force two-norm initial, final = 47.2302 0.466739 Force max component initial, final = 7.31167 0.0910405 Final line search alpha, max atom move = 0.615133 0.056002 Iterations, force evaluations = 40 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3944 | 4.3944 | 4.3944 | 0.0 | 99.09 Neigh | 0.031006 | 0.031006 | 0.031006 | 0.0 | 0.70 Comm | 0.0044389 | 0.0044389 | 0.0044389 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004988 | | | 0.11 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10013 ave 10013 max 10013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231329 ave 231329 max 231329 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462658 ave 462658 max 462658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462658 Ave neighs/atom = 133.254 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -15383.83 0 -15383.83 -6722.65 38253.967 43 0 -15384.075 0 -15384.075 -1044.3024 38134.808 Loop time of 0.465209 on 1 procs for 3 steps with 3472 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15383.8304433 -15384.0750063 -15384.0753814 Force two-norm initial, final = 221.336 0.518066 Force max component initial, final = 158.354 0.122561 Final line search alpha, max atom move = 0.000250176 3.06618e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46328 | 0.46328 | 0.46328 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001565 | | | 0.34 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10013 ave 10013 max 10013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231338 ave 231338 max 231338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462676 ave 462676 max 462676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462676 Ave neighs/atom = 133.259 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 30 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) = 20.07 | 20.07 | 20.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15384.075 0 -15384.075 -1044.3024 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10014 ave 10014 max 10014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231438 ave 231438 max 231438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462876 ave 462876 max 462876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462876 Ave neighs/atom = 133.317 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) = 20.07 | 20.07 | 20.07 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 -15384.075 -15384.075 42.476605 104.23072 8.6134281 -1044.3024 -1044.3024 -2.9106468 -3124.8547 -5.141938 2.2303705 1602.5065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10014 ave 10014 max 10014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231438 ave 231438 max 231438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462876 ave 462876 max 462876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462876 Ave neighs/atom = 133.317 Neighbor list builds = 0 Dangerous builds = 0 3472 -15384.075381396 eV 2.23037049579836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05