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 -36.1836 0) to (25.5834 36.1836 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42678 4.93369 4.4535 Created 266 atoms create_atoms CPU = 0.000210047 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42678 4.93369 4.4535 Created 266 atoms create_atoms CPU = 0.000106096 secs 266 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 = 7 18 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 = 524 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 = 7 18 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) = 7.092 | 7.092 | 7.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3555.7696 0 -3555.7696 3730.5232 15 0 -3582.0272 0 -3582.0272 -6603.1486 Loop time of 0.061758 on 1 procs for 15 steps with 524 atoms 113.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.76963507 -3582.02543164 -3582.02716745 Force two-norm initial, final = 29.2499 1.25793 Force max component initial, final = 7.06786 0.316198 Final line search alpha, max atom move = 0.0489837 0.0154886 Iterations, force evaluations = 15 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06061 | 0.06061 | 0.06061 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004201 | | | 0.68 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4182 ave 4182 max 4182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43076 ave 43076 max 43076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43076 Ave neighs/atom = 82.2061 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.094 | 7.094 | 7.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -3582.0272 0 -3582.0272 -6603.1486 8245.1981 17 0 -3582.056 0 -3582.056 -959.39831 8231.4445 Loop time of 0.008389 on 1 procs for 2 steps with 524 atoms 119.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3582.02716745 -3582.05541081 -3582.05595938 Force two-norm initial, final = 46.7318 1.32162 Force max component initial, final = 35.6639 0.678808 Final line search alpha, max atom move = 0.000356853 0.000242235 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008054 | 0.008054 | 0.008054 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002427 | | | 2.89 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4182 ave 4182 max 4182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41440 ave 41440 max 41440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41440 Ave neighs/atom = 79.084 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 = 7 18 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) = 6.725 | 6.725 | 6.725 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3582.056 0 -3582.056 -959.39831 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4182 ave 4182 max 4182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41650 ave 41650 max 41650 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 = 41650 Ave neighs/atom = 79.4847 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) = 6.725 | 6.725 | 6.725 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 -3582.056 -3582.056 25.568002 72.367108 4.4487504 -959.39831 -959.39831 132.04433 -3076.1786 65.939318 2.3929531 462.37087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4182 ave 4182 max 4182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41650 ave 41650 max 41650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83300 ave 83300 max 83300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83300 Ave neighs/atom = 158.969 Neighbor list builds = 0 Dangerous builds = 0 524 -3582.05595938147 eV 2.39295306852707 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00