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 -60.9958 0) to (24.9 60.9958 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.976 5.286 5.75041 Created 1201 atoms create_atoms CPU = 0.000619888 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.976 5.286 5.75041 Created 1201 atoms create_atoms CPU = 0.000509977 secs 1201 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 = 8 35 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 18 atoms, new total = 2384 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 = 8 35 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) = 17.92 | 17.92 | 17.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10551.135 0 -10551.135 1427.8309 27 0 -10579.245 0 -10579.245 -7760.8668 Loop time of 2.48811 on 1 procs for 27 steps with 2384 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10551.1345521 -10579.2376879 -10579.2450862 Force two-norm initial, final = 31.4543 0.318363 Force max component initial, final = 5.97831 0.0455768 Final line search alpha, max atom move = 1 0.0455768 Iterations, force evaluations = 27 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4724 | 2.4724 | 2.4724 | 0.0 | 99.37 Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 0.42 Comm | 0.0026178 | 0.0026178 | 0.0026178 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002516 | | | 0.10 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8387 ave 8387 max 8387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159284 ave 159284 max 159284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318568 ave 318568 max 318568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318568 Ave neighs/atom = 133.628 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.94 | 17.94 | 17.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -10579.245 0 -10579.245 -7760.8668 26201.089 30 0 -10579.405 0 -10579.405 -2298.4166 26122.868 Loop time of 0.291216 on 1 procs for 3 steps with 2384 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10579.2450862 -10579.4039305 -10579.4045187 Force two-norm initial, final = 148.263 0.327212 Force max component initial, final = 113.734 0.0545987 Final line search alpha, max atom move = 0.000204796 1.11816e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28984 | 0.28984 | 0.28984 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001103 | | | 0.38 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8392 ave 8392 max 8392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159438 ave 159438 max 159438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318876 ave 318876 max 318876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318876 Ave neighs/atom = 133.757 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 = 8 35 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) = 16.81 | 16.81 | 16.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10579.405 0 -10579.405 -2298.4166 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8392 ave 8392 max 8392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159517 ave 159517 max 159517 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319034 ave 319034 max 319034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319034 Ave neighs/atom = 133.823 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) = 16.81 | 16.81 | 16.81 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 -10579.405 -10579.405 24.87081 121.99163 8.6099554 -2298.4166 -2298.4166 -3.3447423 -6889.3876 -2.5175124 2.3026568 629.77089 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8392 ave 8392 max 8392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159517 ave 159517 max 159517 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319034 ave 319034 max 319034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319034 Ave neighs/atom = 133.823 Neighbor list builds = 0 Dangerous builds = 0 2384 -10579.4045187401 eV 2.30265679060022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03