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_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -66.6609 0) to (33.3287 66.6609 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09732 5.09732 3.615 Created 682 atoms create_atoms CPU = 0.000345945 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09732 5.09732 3.615 Created 682 atoms create_atoms CPU = 0.000207901 secs 682 atoms in group lower Displacing atoms ... 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 9 33 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 6 atoms, new total = 1358 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4740.8651 0 -4740.8651 17539.645 108 0 -4800.0119 0 -4800.0119 -57.789841 Loop time of 1.57062 on 1 procs for 108 steps with 1358 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 = -4740.86510091 -4800.00793839 -4800.01188119 Force two-norm initial, final = 47.7452 0.228794 Force max component initial, final = 12.5385 0.0615915 Final line search alpha, max atom move = 1 0.0615915 Iterations, force evaluations = 108 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 98.11 Neigh | 0.009891 | 0.009891 | 0.009891 | 0.0 | 0.63 Comm | 0.013292 | 0.013292 | 0.013292 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006514 | | | 0.41 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11109 ave 11109 max 11109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133700 ave 133700 max 133700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133700 Ave neighs/atom = 98.4536 Neighbor list builds = 3 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -4800.0119 0 -4800.0119 -57.789841 16063.028 110 0 -4800.0225 0 -4800.0225 -112.92357 16063.617 Loop time of 0.0261729 on 1 procs for 2 steps with 1358 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4800.01188119 -4800.01953502 -4800.02246376 Force two-norm initial, final = 13.064 0.987189 Force max component initial, final = 11.6507 0.938189 Final line search alpha, max atom move = 7.60727e-05 7.13706e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025334 | 0.025334 | 0.025334 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005991 | | | 2.29 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11106 ave 11106 max 11106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133822 ave 133822 max 133822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133822 Ave neighs/atom = 98.5434 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 7.477 | 7.477 | 7.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4800.0225 0 -4800.0225 -112.92357 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11111 ave 11111 max 11111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133858 ave 133858 max 133858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133858 Ave neighs/atom = 98.57 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) = 7.477 | 7.477 | 7.477 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 -4800.0225 -4800.0225 33.290594 133.32185 3.6192657 -112.92357 -112.92357 -93.46765 -224.68323 -20.619829 2.3092531 157.01627 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11111 ave 11111 max 11111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133858 ave 133858 max 133858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267716 ave 267716 max 267716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267716 Ave neighs/atom = 197.14 Neighbor list builds = 0 Dangerous builds = 0 1358 -4800.02246375796 eV 2.30925308136087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01