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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 Created orthogonal box = (0 -63.7227 0) to (36.7882 63.7227 6.24817) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65973 5.71838 6.24817 Created 1250 atoms create_atoms CPU = 0.000819921 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65973 5.71838 6.24817 Created 1250 atoms create_atoms CPU = 0.000700951 secs 1250 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLmjSzY/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLmjSzY/CCu_v2.bop.table with DATE: 2015-07-06 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 13 45 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 22 atoms, new total = 2478 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 13 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 17.07 | 17.07 | 17.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20044.211 0 -20044.211 38652.9 6 0 -24652.03 0 -24652.03 -3.0725148e+09 Loop time of 18.6514 on 1 procs for 6 steps with 2478 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -20044.2114043 -24652.0300003 -24652.0300003 Force two-norm initial, final = 454.738 2.65232e+07 Force max component initial, final = 72.4084 7.34363e+06 Final line search alpha, max atom move = 3.45727e-28 2.53889e-21 Iterations, force evaluations = 6 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013165 | 0.013165 | 0.013165 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004227 | | | 0.02 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21272 ave 21272 max 21272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190844 ave 190844 max 190844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190844 Ave neighs/atom = 77.0153 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 : 6 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.07 | 17.07 | 17.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6 0 -24652.03 0 -24652.03 -3.0725148e+09 29294.5 18 0 -33436.028 0 -33436.028 -2851063.9 29281.556 Loop time of 15.6483 on 1 procs for 12 steps with 2478 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24652.0300003 -33436.0140945 -33436.028488 Force two-norm initial, final = 2.86951e+07 56827.3 Force max component initial, final = 1.0911e+07 48266.9 Final line search alpha, max atom move = 3.66679e-10 1.76985e-05 Iterations, force evaluations = 12 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.608 | 15.608 | 15.608 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098357 | 0.0098357 | 0.0098357 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03076 | | | 0.20 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21269 ave 21269 max 21269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190306 ave 190306 max 190306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190306 Ave neighs/atom = 76.7982 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 13 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.7 | 15.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33436.028 0 -33436.028 -2851063.9 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21269 ave 21269 max 21269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190338 ave 190338 max 190338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190338 Ave neighs/atom = 76.8111 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) = 15.7 | 15.7 | 15.7 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 -33436.028 -33436.028 36.768763 127.44541 6.2487184 -2851063.9 -2851063.9 -696091.3 -5215885.6 -2641214.9 2.2581819 1056.0449 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21269 ave 21269 max 21269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95169 ave 95169 max 95169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190338 ave 190338 max 190338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190338 Ave neighs/atom = 76.8111 Neighbor list builds = 0 Dangerous builds = 0 2478 -33436.0284879889 eV 2.25818194284231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35