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 -66.445 0) to (33.2207 66.445 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85247 4.85247 3.52139 Created 714 atoms create_atoms CPU = 0.000385046 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85247 4.85247 3.52139 Created 714 atoms create_atoms CPU = 0.000223875 secs 714 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 = 10 38 2 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 16 atoms, new total = 1412 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 = 10 38 2 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) = 14.28 | 14.28 | 14.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6230.4514 0 -6230.4514 3697.2939 84 0 -6263.5101 0 -6263.5101 -8261.0595 Loop time of 5.22134 on 1 procs for 84 steps with 1412 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 = -6230.45139544 -6263.50439333 -6263.51009743 Force two-norm initial, final = 48.5594 0.275567 Force max component initial, final = 10.1172 0.0492563 Final line search alpha, max atom move = 1 0.0492563 Iterations, force evaluations = 84 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.202 | 5.202 | 5.202 | 0.0 | 99.63 Neigh | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 0.08 Comm | 0.0095761 | 0.0095761 | 0.0095761 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005691 | | | 0.11 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9638 ave 9638 max 9638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94222 ave 94222 max 94222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188444 ave 188444 max 188444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188444 Ave neighs/atom = 133.459 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.29 | 14.29 | 14.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -6263.5101 0 -6263.5101 -8261.0595 15545.906 87 0 -6263.6267 0 -6263.6267 -2132.1242 15493.702 Loop time of 0.153448 on 1 procs for 3 steps with 1412 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6263.51009743 -6263.62662086 -6263.62669961 Force two-norm initial, final = 97.9853 0.303714 Force max component initial, final = 72.6414 0.0720828 Final line search alpha, max atom move = 0.000979679 7.06179e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15244 | 0.15244 | 0.15244 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007379 | | | 0.48 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9653 ave 9653 max 9653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94274 ave 94274 max 94274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188548 ave 188548 max 188548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188548 Ave neighs/atom = 133.533 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 = 10 38 2 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) = 13.17 | 13.17 | 13.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6263.6267 0 -6263.6267 -2132.1242 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9653 ave 9653 max 9653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94300 ave 94300 max 94300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188600 ave 188600 max 188600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188600 Ave neighs/atom = 133.569 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) = 13.17 | 13.17 | 13.17 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 -6263.6267 -6263.6267 33.165266 132.89002 3.5154372 -2132.1242 -2132.1242 -7.4415031 -6391.6431 2.7120138 2.217896 439.05965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9653 ave 9653 max 9653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94300 ave 94300 max 94300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188600 ave 188600 max 188600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188600 Ave neighs/atom = 133.569 Neighbor list builds = 0 Dangerous builds = 0 1412 -6263.6266996066 eV 2.21789597665219 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05