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_Wagner_2007_Ni__SM_168413969663_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -44.8058 0) to (31.68 44.8058 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86667 6.08426 4.97803 Created 650 atoms create_atoms CPU = 0.000380993 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86667 6.08426 4.97803 Created 650 atoms create_atoms CPU = 0.000288963 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXM07J4e/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXM07J4e/Ni.meam with DATE: 2007-06-11 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 30 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 10 atoms, new total = 1290 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 30 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) = 13.06 | 13.06 | 13.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5668.5794 0 -5668.5794 11462.629 25 0 -5720.2211 0 -5720.2211 -282.78909 Loop time of 0.417803 on 1 procs for 25 steps with 1290 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5668.57936366 -5720.21858862 -5720.22110801 Force two-norm initial, final = 55.1242 0.896297 Force max component initial, final = 10.7897 0.304293 Final line search alpha, max atom move = 0.486364 0.147997 Iterations, force evaluations = 25 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41412 | 0.41412 | 0.41412 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00155 | | | 0.37 Nlocal: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50230 ave 50230 max 50230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100460 ave 100460 max 100460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100460 Ave neighs/atom = 77.876 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.06 | 13.06 | 13.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -5720.2211 0 -5720.2211 -282.78909 14132.114 26 0 -5720.2235 0 -5720.2235 -970.58573 14137.547 Loop time of 0.0226281 on 1 procs for 1 steps with 1290 atoms 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5720.22110801 -5720.22110801 -5720.2234963 Force two-norm initial, final = 11.7519 4.29513 Force max component initial, final = 11.7017 4.19263 Final line search alpha, max atom move = 8.54576e-05 0.000358292 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022278 | 0.022278 | 0.022278 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002592 | | | 1.15 Nlocal: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5773 ave 5773 max 5773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50230 ave 50230 max 50230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100460 ave 100460 max 100460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100460 Ave neighs/atom = 77.876 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 30 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5720.2235 0 -5720.2235 -970.58573 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1290 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: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5773 ave 5773 max 5773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50220 ave 50220 max 50220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100440 ave 100440 max 100440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100440 Ave neighs/atom = 77.8605 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) = 11.93 | 11.93 | 11.93 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 -5720.2235 -5720.2235 31.692851 89.611611 4.9779263 -970.58573 -970.58573 -34.975733 -2401.6498 -475.13169 2.3086017 536.86234 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1290 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: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5773 ave 5773 max 5773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50220 ave 50220 max 50220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100440 ave 100440 max 100440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100440 Ave neighs/atom = 77.8605 Neighbor list builds = 0 Dangerous builds = 0 1290 -5720.22349629612 eV 2.30860172137037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00