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 -40.4612 0) to (28.6079 40.4612 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06835 5.51696 4.98 Created 532 atoms create_atoms CPU = 0.000319958 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06835 5.51696 4.98 Created 532 atoms create_atoms CPU = 0.00018692 secs 532 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 = 9 24 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 = 1048 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 = 9 24 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) = 13.34 | 13.34 | 13.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4614.0701 0 -4614.0701 8893.3821 63 0 -4647.4355 0 -4647.4355 -7358.0474 Loop time of 2.90426 on 1 procs for 63 steps with 1048 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 = -4614.07010257 -4647.43097352 -4647.43547601 Force two-norm initial, final = 44.4208 0.231095 Force max component initial, final = 8.9953 0.0379085 Final line search alpha, max atom move = 1 0.0379085 Iterations, force evaluations = 63 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8915 | 2.8915 | 2.8915 | 0.0 | 99.56 Neigh | 0.0042529 | 0.0042529 | 0.0042529 | 0.0 | 0.15 Comm | 0.0049255 | 0.0049255 | 0.0049255 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003598 | | | 0.12 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5810 ave 5810 max 5810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70192 ave 70192 max 70192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140384 ave 140384 max 140384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140384 Ave neighs/atom = 133.954 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4647.4355 0 -4647.4355 -7358.0474 11528.817 66 0 -4647.4944 0 -4647.4944 -3726.6377 11505.774 Loop time of 0.135489 on 1 procs for 3 steps with 1048 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4647.43547601 -4647.49199561 -4647.49444913 Force two-norm initial, final = 52.5637 2.06263 Force max component initial, final = 51.2863 1.7379 Final line search alpha, max atom move = 0.000129641 0.000225305 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13465 | 0.13465 | 0.13465 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006526 | | | 0.48 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70180 ave 70180 max 70180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140360 ave 140360 max 140360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140360 Ave neighs/atom = 133.931 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 = 9 24 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4647.4944 0 -4647.4944 -3726.6377 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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 | | 1.907e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70204 ave 70204 max 70204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140408 ave 140408 max 140408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140408 Ave neighs/atom = 133.977 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) = 12.23 | 12.23 | 12.23 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 -4647.4944 -4647.4944 28.616101 80.922464 4.9686259 -3726.6377 -3726.6377 -151.01769 -10787.445 -241.45013 2.3405956 608.17987 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70204 ave 70204 max 70204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140408 ave 140408 max 140408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140408 Ave neighs/atom = 133.977 Neighbor list builds = 0 Dangerous builds = 0 1048 -4647.49444912602 eV 2.34059557200073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03