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 -38.6013 0) to (27.2927 38.6013 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22464 6.09436 5.11238 Created 458 atoms create_atoms CPU = 0.000424862 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22464 6.09436 5.11238 Created 458 atoms create_atoms CPU = 0.000269175 secs 458 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 = 7 19 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 12 atoms, new total = 904 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 = 7 19 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) = 7.282 | 7.282 | 7.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3153.0991 0 -3153.0991 11859.152 61 0 -3188.3443 0 -3188.3443 -7288.7026 Loop time of 0.592722 on 1 procs for 61 steps with 904 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3153.09914746 -3188.34114875 -3188.34431246 Force two-norm initial, final = 51.2293 0.185909 Force max component initial, final = 15.4614 0.0386508 Final line search alpha, max atom move = 1 0.0386508 Iterations, force evaluations = 61 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5831 | 0.5831 | 0.5831 | 0.0 | 98.38 Neigh | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.38 Comm | 0.0046499 | 0.0046499 | 0.0046499 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002707 | | | 0.46 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6523 ave 6523 max 6523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88590 ave 88590 max 88590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88590 Ave neighs/atom = 97.9978 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.282 | 7.282 | 7.282 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3188.3443 0 -3188.3443 -7288.7026 10772.102 64 0 -3188.3946 0 -3188.3946 -3572.8561 10743.074 Loop time of 0.0310671 on 1 procs for 3 steps with 904 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3188.34431246 -3188.39283135 -3188.39459695 Force two-norm initial, final = 43.9756 1.40047 Force max component initial, final = 38.4392 1.15496 Final line search alpha, max atom move = 0.000200379 0.00023143 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030259 | 0.030259 | 0.030259 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006039 | | | 1.94 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6484 ave 6484 max 6484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88198 ave 88198 max 88198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88198 Ave neighs/atom = 97.5642 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 = 7 19 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) = 6.913 | 6.913 | 6.913 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3188.3946 0 -3188.3946 -3572.8561 Loop time of 1.19209e-06 on 1 procs for 0 steps with 904 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 | | 1.192e-06 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6484 ave 6484 max 6484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88270 ave 88270 max 88270 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 = 88270 Ave neighs/atom = 97.6438 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) = 6.913 | 6.913 | 6.913 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 -3188.3946 -3188.3946 27.282677 77.202509 5.1004698 -3572.8561 -3572.8561 -114.56033 -10432.163 -171.84494 2.3812735 783.8898 Loop time of 1.90735e-06 on 1 procs for 0 steps with 904 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 | | 1.907e-06 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6484 ave 6484 max 6484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88270 ave 88270 max 88270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176540 ave 176540 max 176540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176540 Ave neighs/atom = 195.288 Neighbor list builds = 0 Dangerous builds = 0 904 -3188.3945969526 eV 2.38127351671501 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00