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 -64.9365 0) to (45.9145 64.9365 5.10161) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2353 6.01231 5.10161 Created 1299 atoms create_atoms CPU = 0.00094223 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2353 6.01231 5.10161 Created 1299 atoms create_atoms CPU = 0.0007658 secs 1299 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXY1VqvN/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXY1VqvN/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 = 17 46 2 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 23 atoms, new total = 2575 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 = 17 46 2 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) = 17.46 | 17.46 | 17.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20907.865 0 -20907.865 30428.915 23 0 -25045.282 0 -25045.282 6.5637969e+08 Loop time of 11.4345 on 1 procs for 23 steps with 2575 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 = -20907.8648728 -25045.2807027 -25045.2824443 Force two-norm initial, final = 409.372 7.59497e+06 Force max component initial, final = 91.8367 2.68222e+06 Final line search alpha, max atom move = 1.86413e-08 0.05 Iterations, force evaluations = 23 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.422 | 11.422 | 11.422 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092363 | 0.0092363 | 0.0092363 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003384 | | | 0.03 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22400 ave 22400 max 22400 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: 198290 ave 198290 max 198290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198290 Ave neighs/atom = 77.0058 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.46 | 17.46 | 17.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -25045.282 0 -25045.282 6.5637969e+08 30421.179 29 0 -29899.961 0 -29899.961 -382832.21 30435.209 Loop time of 7.03997 on 1 procs for 6 steps with 2575 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 = -25045.2824443 -29899.9537833 -29899.961415 Force two-norm initial, final = 9.66288e+06 5678.94 Force max component initial, final = 5.97351e+06 3615.33 Final line search alpha, max atom move = 5.90587e-10 2.13517e-06 Iterations, force evaluations = 6 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.021 | 7.021 | 7.021 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004889 | 0.004889 | 0.004889 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01412 | | | 0.20 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22400 ave 22400 max 22400 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: 195586 ave 195586 max 195586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195586 Ave neighs/atom = 75.9557 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 = 17 46 2 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) = 15.71 | 15.71 | 15.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29899.961 0 -29899.961 -382832.21 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22400 ave 22400 max 22400 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: 195498 ave 195498 max 195498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195498 Ave neighs/atom = 75.9216 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) = 15.71 | 15.71 | 15.71 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 -29899.961 -29899.961 45.91474 129.87302 5.1039361 -382832.21 -382832.21 -7376.8701 -950713.83 -190405.92 2.3401287 1104.486 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97749 ave 97749 max 97749 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195498 ave 195498 max 195498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195498 Ave neighs/atom = 75.9216 Neighbor list builds = 0 Dangerous builds = 0 2575 -29899.9614150185 eV 2.34012870834221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19