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 -40.3354 0) to (19.7585 40.3354 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26892 4.83981 5.89083 Created 612 atoms create_atoms CPU = 0.000307083 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26892 4.83981 5.89083 Created 612 atoms create_atoms CPU = 0.000186205 secs 612 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9qzYNF/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9qzYNF/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 = 7 29 4 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 48 atoms, new total = 1176 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 = 7 29 4 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) = 9.349 | 9.349 | 9.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9540.9664 0 -9540.9664 -14706.446 12 0 -9580.8458 0 -9580.8458 -2.5417375e+10 Loop time of 9.20866 on 1 procs for 12 steps with 1176 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9540.96638815 -9580.8457581 -9580.8457581 Force two-norm initial, final = 36.15 7.07246e+07 Force max component initial, final = 5.84284 1.1793e+07 Final line search alpha, max atom move = 5.07441e-31 5.98427e-24 Iterations, force evaluations = 12 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1992 | 9.1992 | 9.1992 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070193 | 0.0070193 | 0.0070193 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002408 | | | 0.03 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10476 ave 10476 max 10476 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: 89400 ave 89400 max 89400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89400 Ave neighs/atom = 76.0204 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.349 | 9.349 | 9.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -9580.8458 0 -9580.8458 -2.5417375e+10 14084.357 20 0 -35897.718 0 -35897.718 -1146466.7 14065.947 Loop time of 7.80002 on 1 procs for 8 steps with 1176 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 = -9580.8457581 -35897.7135401 -35897.7182729 Force two-norm initial, final = 2.69733e+08 12922.4 Force max component initial, final = 2.03593e+08 11446 Final line search alpha, max atom move = 1.22939e-10 1.40717e-06 Iterations, force evaluations = 8 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7786 | 7.7786 | 7.7786 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053301 | 0.0053301 | 0.0053301 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01605 | | | 0.21 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10487 ave 10487 max 10487 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: 86688 ave 86688 max 86688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86688 Ave neighs/atom = 73.7143 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 = 7 29 4 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) = 8.856 | 8.856 | 8.856 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -35897.718 0 -35897.718 -1146466.7 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10508 ave 10508 max 10508 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: 86856 ave 86856 max 86856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86856 Ave neighs/atom = 73.8571 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) = 8.856 | 8.856 | 8.856 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 -35897.718 -35897.718 19.745445 80.67076 8.8305121 -1146466.7 -1146466.7 -560280.04 -1576212.3 -1302907.6 2.382759 947.59334 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10508 ave 10508 max 10508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86856 ave 86856 max 86856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86856 Ave neighs/atom = 73.8571 Neighbor list builds = 0 Dangerous builds = 0 1176 -35897.7182728807 eV 2.38275904862228 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17