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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -49.5952 0) to (30.3688 49.5952 7.71369) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8982 4.79923 5.14246 Created 749 atoms create_atoms CPU = 0.000454903 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8982 4.79923 5.14246 Created 749 atoms create_atoms CPU = 0.000282049 secs 749 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 25 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 11 atoms, new total = 1487 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 25 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) = 7.886 | 7.886 | 7.886 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10093.896 0 -10093.896 6537.5447 32 0 -10178.087 0 -10178.087 11346.042 Loop time of 0.389256 on 1 procs for 32 steps with 1487 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10093.895514 -10178.0814933 -10178.0869723 Force two-norm initial, final = 37.8297 2.34065 Force max component initial, final = 6.96841 0.590582 Final line search alpha, max atom move = 0.00126694 0.000748234 Iterations, force evaluations = 32 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38185 | 0.38185 | 0.38185 | 0.0 | 98.10 Neigh | 0.002882 | 0.002882 | 0.002882 | 0.0 | 0.74 Comm | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002043 | | | 0.52 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509 ave 6509 max 6509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121777 ave 121777 max 121777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121777 Ave neighs/atom = 81.8944 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.886 | 7.886 | 7.886 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -10178.087 0 -10178.087 11346.042 23235.921 34 0 -10178.138 0 -10178.138 7070.1449 23269.814 Loop time of 0.0232339 on 1 procs for 2 steps with 1487 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10178.0869723 -10178.137916 -10178.1383685 Force two-norm initial, final = 99.9763 3.439 Force max component initial, final = 80.7051 1.85398 Final line search alpha, max atom move = 0.000287237 0.000532531 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022606 | 0.022606 | 0.022606 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004711 | | | 2.03 Nlocal: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509 ave 6509 max 6509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121848 ave 121848 max 121848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121848 Ave neighs/atom = 81.9422 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 25 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) = 7.517 | 7.517 | 7.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10178.138 0 -10178.138 7070.1449 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1487 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: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509 ave 6509 max 6509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121544 ave 121544 max 121544 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 = 121544 Ave neighs/atom = 81.7377 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) = 7.517 | 7.517 | 7.517 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 -10178.138 -10178.138 30.397234 99.190452 7.7177194 7070.1449 7070.1449 -127.76968 21323.825 14.379084 2.2782749 997.88688 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1487 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: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509 ave 6509 max 6509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121544 ave 121544 max 121544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243088 ave 243088 max 243088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243088 Ave neighs/atom = 163.475 Neighbor list builds = 0 Dangerous builds = 0 1487 -10178.1383685482 eV 2.27827491740773 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00