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 -39.3739 0) to (19.2875 39.3739 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14332 4.72444 5.75041 Created 612 atoms create_atoms CPU = 0.000253916 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14332 4.72444 5.75041 Created 612 atoms create_atoms CPU = 0.000133038 secs 612 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 = 6 23 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 48 atoms, new total = 1176 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 = 6 23 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) = 13.65 | 13.65 | 13.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5170.4278 0 -5170.4278 -1682.815 51 0 -5201.3814 0 -5201.3814 -21216.365 Loop time of 1.95347 on 1 procs for 51 steps with 1176 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 = -5170.42778047 -5201.37758582 -5201.38140349 Force two-norm initial, final = 22.5172 0.191044 Force max component initial, final = 3.36589 0.0156023 Final line search alpha, max atom move = 1 0.0156023 Iterations, force evaluations = 51 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9478 | 1.9478 | 1.9478 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002701 | | | 0.14 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4891 ave 4891 max 4891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77184 ave 77184 max 77184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154368 ave 154368 max 154368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154368 Ave neighs/atom = 131.265 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -5201.3814 0 -5201.3814 -21216.365 13100.96 57 0 -5202.0438 0 -5202.0438 -5502.0272 12985.17 Loop time of 0.250461 on 1 procs for 6 steps with 1176 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 = -5201.38140349 -5202.04332698 -5202.04383674 Force two-norm initial, final = 209.765 0.364552 Force max component initial, final = 150.525 0.0481635 Final line search alpha, max atom move = 0.000339481 1.63506e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.249 | 0.249 | 0.249 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001179 | | | 0.47 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5125 ave 5125 max 5125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78300 ave 78300 max 78300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156600 ave 156600 max 156600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156600 Ave neighs/atom = 133.163 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 = 6 23 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) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5202.0438 0 -5202.0438 -5502.0272 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5166 ave 5166 max 5166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78552 ave 78552 max 78552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157104 ave 157104 max 157104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157104 Ave neighs/atom = 133.592 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) = 12.56 | 12.56 | 12.56 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 -5202.0438 -5202.0438 19.193325 78.747756 8.5913071 -5502.0272 -5502.0272 0.034814982 -16500.657 -5.4597718 2.2617675 722.49018 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5166 ave 5166 max 5166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78552 ave 78552 max 78552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157104 ave 157104 max 157104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157104 Ave neighs/atom = 133.592 Neighbor list builds = 0 Dangerous builds = 0 1176 -5202.04383674108 eV 2.26176752280555 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02