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 -44.7187 0) to (21.0789 44.7187 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.19967 6.13736 5.11238 Created 412 atoms create_atoms CPU = 0.000299931 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.19967 6.13736 5.11238 Created 412 atoms create_atoms CPU = 0.000195026 secs 412 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 = 6 22 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 8 atoms, new total = 816 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 = 6 22 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) = 7.268 | 7.268 | 7.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2834.0382 0 -2834.0382 25314.006 55 0 -2879.9152 0 -2879.9152 4488.7379 Loop time of 0.452747 on 1 procs for 55 steps with 816 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2834.03818993 -2879.91239253 -2879.91524106 Force two-norm initial, final = 65.1478 0.161511 Force max component initial, final = 14.9696 0.0221306 Final line search alpha, max atom move = 1 0.0221306 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44484 | 0.44484 | 0.44484 | 0.0 | 98.25 Neigh | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.38 Comm | 0.0039704 | 0.0039704 | 0.0039704 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002223 | | | 0.49 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6419 ave 6419 max 6419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80604 ave 80604 max 80604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80604 Ave neighs/atom = 98.7794 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.27 | 7.27 | 7.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -2879.9152 0 -2879.9152 4488.7379 9638.0734 57 0 -2879.939 0 -2879.939 1369.5204 9659.6795 Loop time of 0.0157261 on 1 procs for 2 steps with 816 atoms 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2879.91524106 -2879.9377188 -2879.93904934 Force two-norm initial, final = 30.0208 2.16152 Force max component initial, final = 24.0508 2.09645 Final line search alpha, max atom move = 0.000157618 0.000330439 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015266 | 0.015266 | 0.015266 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003331 | | | 2.12 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6456 ave 6456 max 6456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80496 ave 80496 max 80496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80496 Ave neighs/atom = 98.6471 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 = 6 22 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) = 6.901 | 6.901 | 6.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2879.939 0 -2879.939 1369.5204 Loop time of 2.14577e-06 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80456 ave 80456 max 80456 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 = 80456 Ave neighs/atom = 98.598 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) = 6.901 | 6.901 | 6.901 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 -2879.939 -2879.939 21.096694 89.437394 5.1195193 1369.5204 1369.5204 -348.01582 4373.4154 83.161596 2.4004544 524.26888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80456 ave 80456 max 80456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160912 ave 160912 max 160912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160912 Ave neighs/atom = 197.196 Neighbor list builds = 0 Dangerous builds = 0 816 -2879.93904933729 eV 2.40045435798131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00