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 -72.4841 0) to (41.8467 72.4841 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62119 5.76959 6.26136 Created 1610 atoms create_atoms CPU = 0.00100303 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62119 5.76959 6.26136 Created 1610 atoms create_atoms CPU = 0.000903845 secs 1610 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 = 11 36 2 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 28 atoms, new total = 3192 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 = 11 36 2 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) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11234.094 0 -11234.094 808.80163 27 0 -11270.22 0 -11270.22 -6098.5648 Loop time of 0.76941 on 1 procs for 27 steps with 3192 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11234.0939585 -11270.2121571 -11270.2200462 Force two-norm initial, final = 44.9717 0.286415 Force max component initial, final = 8.39098 0.0514517 Final line search alpha, max atom move = 1 0.0514517 Iterations, force evaluations = 27 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7552 | 0.7552 | 0.7552 | 0.0 | 98.15 Neigh | 0.0069292 | 0.0069292 | 0.0069292 | 0.0 | 0.90 Comm | 0.0041046 | 0.0041046 | 0.0041046 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00318 | | | 0.41 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13250 ave 13250 max 13250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315582 ave 315582 max 315582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315582 Ave neighs/atom = 98.8665 Neighbor list builds = 1 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.64 | 15.64 | 15.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -11270.22 0 -11270.22 -6098.5648 37984.172 30 0 -11270.407 0 -11270.407 -1804.337 37865.718 Loop time of 0.11339 on 1 procs for 3 steps with 3192 atoms 105.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11270.2200462 -11270.4070643 -11270.407253 Force two-norm initial, final = 167.592 0.300488 Force max component initial, final = 129.396 0.0565048 Final line search alpha, max atom move = 0.000368195 2.08048e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11138 | 0.11138 | 0.11138 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001529 | | | 1.35 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13253 ave 13253 max 13253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 315946 ave 315946 max 315946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315946 Ave neighs/atom = 98.9806 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 = 11 36 2 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) = 14.52 | 14.52 | 14.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11270.407 0 -11270.407 -1804.337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13263 ave 13263 max 13263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316100 ave 316100 max 316100 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 = 316100 Ave neighs/atom = 99.0288 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) = 14.52 | 14.52 | 14.52 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 -11270.407 -11270.407 41.791948 144.96828 6.2500082 -1804.337 -1804.337 -2.0972669 -5410.6749 -0.23878287 2.3084418 1090.011 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3192 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 | | 2.146e-06 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13263 ave 13263 max 13263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316100 ave 316100 max 316100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632200 ave 632200 max 632200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632200 Ave neighs/atom = 198.058 Neighbor list builds = 0 Dangerous builds = 0 3192 -11270.4072529874 eV 2.30844184354361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01