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 -36.9216 0) to (45.2152 36.9216 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75466 5.3699 5.74814 Created 1323 atoms create_atoms CPU = 0.000658989 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75466 5.3699 5.74814 Created 1323 atoms create_atoms CPU = 0.000531912 secs 1323 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIj0wwC/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIj0wwC/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 = 16 25 3 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 57 atoms, new total = 2589 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 = 16 25 3 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) = 15.65 | 15.65 | 15.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11382.938 0 -11382.938 -1340.0241 18 0 -11423.319 0 -11423.319 -8297.9016 Loop time of 0.658552 on 1 procs for 18 steps with 2589 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 = -11382.9383239 -11423.3113183 -11423.3185027 Force two-norm initial, final = 50.7957 2.30706 Force max component initial, final = 11.2499 0.404713 Final line search alpha, max atom move = 0.340646 0.137864 Iterations, force evaluations = 18 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65464 | 0.65464 | 0.65464 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002176 | | | 0.33 Nlocal: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99495 ave 99495 max 99495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198990 ave 198990 max 198990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198990 Ave neighs/atom = 76.8598 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.66 | 15.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -11423.319 0 -11423.319 -8297.9016 28788.122 21 0 -11423.514 0 -11423.514 -2727.5502 28696.137 Loop time of 0.110708 on 1 procs for 3 steps with 2589 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11423.3185027 -11423.5136194 -11423.513962 Force two-norm initial, final = 170.4 2.84165 Force max component initial, final = 130.965 1.22029 Final line search alpha, max atom move = 0.000353297 0.000431123 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10941 | 0.10941 | 0.10941 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001068 | | | 0.96 Nlocal: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6592 ave 6592 max 6592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99742 ave 99742 max 99742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199484 ave 199484 max 199484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199484 Ave neighs/atom = 77.0506 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 = 16 25 3 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) = 14.53 | 14.53 | 14.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11423.514 0 -11423.514 -2727.5502 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2589 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: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99772 ave 99772 max 99772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199544 ave 199544 max 199544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199544 Ave neighs/atom = 77.0738 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) = 14.53 | 14.53 | 14.53 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 -11423.514 -11423.514 45.130785 73.843183 8.6107334 -2727.5502 -2727.5502 53.315646 -8167.9252 -68.040913 2.2942787 2143.7706 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2589 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: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99772 ave 99772 max 99772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199544 ave 199544 max 199544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199544 Ave neighs/atom = 77.0738 Neighbor list builds = 0 Dangerous builds = 0 2589 -11423.5139620449 eV 2.29427866600387 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00