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 -46.1679 0) to (32.6431 46.1679 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07314 5.90474 4.97803 Created 692 atoms create_atoms CPU = 0.000584841 secs 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07314 5.90474 4.97803 Created 692 atoms create_atoms CPU = 0.000473022 secs 692 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMxjfW5/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMxjfW5/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 31 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 = 1372 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 31 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5976.096 0 -5976.096 23478.964 37 0 -6070.6226 0 -6070.6226 9912.8881 Loop time of 0.746804 on 1 procs for 37 steps with 1372 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5976.09599175 -6070.61905719 -6070.62261696 Force two-norm initial, final = 86.9405 1.00806 Force max component initial, final = 13.5938 0.257589 Final line search alpha, max atom move = 0.507047 0.13061 Iterations, force evaluations = 37 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7413 | 0.7413 | 0.7413 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029297 | 0.0029297 | 0.0029297 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002575 | | | 0.34 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5540 ave 5540 max 5540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53448 ave 53448 max 53448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106896 ave 106896 max 106896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106896 Ave neighs/atom = 77.9125 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -6070.6226 0 -6070.6226 9912.8881 15004.431 40 0 -6070.7174 0 -6070.7174 4495.511 15049.591 Loop time of 0.0528719 on 1 procs for 3 steps with 1372 atoms 113.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6070.62261696 -6070.71726947 -6070.7173859 Force two-norm initial, final = 88.4135 1.74982 Force max component initial, final = 68.1375 1.01701 Final line search alpha, max atom move = 0.0014564 0.00148117 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051998 | 0.051998 | 0.051998 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006943 | | | 1.31 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53430 ave 53430 max 53430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106860 ave 106860 max 106860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106860 Ave neighs/atom = 77.8863 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 31 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) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6070.7174 0 -6070.7174 4495.511 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1372 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: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53392 ave 53392 max 53392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106784 ave 106784 max 106784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106784 Ave neighs/atom = 77.8309 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) = 12.11 | 12.11 | 12.11 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 -6070.7174 -6070.7174 32.699709 92.335774 4.9843763 4495.511 4495.511 -96.218989 13474.343 108.40857 2.3006429 890.70681 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1372 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: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53392 ave 53392 max 53392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106784 ave 106784 max 106784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106784 Ave neighs/atom = 77.8309 Neighbor list builds = 0 Dangerous builds = 0 1372 -6070.71738589968 eV 2.30064293314724 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00