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 -60.5878 0) to (30.2922 60.5878 3.52139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91224 4.91224 3.52139 Created 594 atoms create_atoms CPU = 0.000245094 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91224 4.91224 3.52139 Created 594 atoms create_atoms CPU = 0.000128984 secs 594 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 35 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 12 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 = 9 35 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) = 13.65 | 13.65 | 13.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5195.099 0 -5195.099 4117.1952 61 0 -5217.2663 0 -5217.2663 -5828.907 Loop time of 3.17144 on 1 procs for 61 steps with 1176 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 = -5195.09895432 -5217.26223694 -5217.26626361 Force two-norm initial, final = 33.1708 0.253321 Force max component initial, final = 10.4607 0.0472431 Final line search alpha, max atom move = 1 0.0472431 Iterations, force evaluations = 61 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.162 | 3.162 | 3.162 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058827 | 0.0058827 | 0.0058827 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003548 | | | 0.11 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78194 ave 78194 max 78194 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156388 ave 156388 max 156388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156388 Ave neighs/atom = 132.983 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.66 | 13.66 | 13.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -5217.2663 0 -5217.2663 -5828.907 12925.876 63 0 -5217.3184 0 -5217.3184 -1361.8958 12894.358 Loop time of 0.124621 on 1 procs for 2 steps with 1176 atoms 104.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5217.26626361 -5217.3153505 -5217.31844695 Force two-norm initial, final = 60.1229 0.26048 Force max component initial, final = 45.8553 0.0784148 Final line search alpha, max atom move = 8.88494e-05 6.9671e-06 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12384 | 0.12384 | 0.12384 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005722 | | | 0.46 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78556 ave 78556 max 78556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157112 ave 157112 max 157112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157112 Ave neighs/atom = 133.599 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 35 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) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5217.3184 0 -5217.3184 -1361.8958 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78568 ave 78568 max 78568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157136 ave 157136 max 157136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157136 Ave neighs/atom = 133.619 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) = 12.54 | 12.54 | 12.54 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 -5217.3184 -5217.3184 30.252111 121.17567 3.5174554 -1361.8958 -1361.8958 -9.7304754 -4079.7966 3.8397014 2.236905 292.37158 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: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78568 ave 78568 max 78568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157136 ave 157136 max 157136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157136 Ave neighs/atom = 133.619 Neighbor list builds = 0 Dangerous builds = 0 1176 -5217.31844695391 eV 2.23690504029071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03