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 -41.3032 0) to (29.2036 41.3032 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43322 5.28257 4.4535 Created 345 atoms create_atoms CPU = 0.000391006 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43322 5.28257 4.4535 Created 345 atoms create_atoms CPU = 0.000231028 secs 345 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 21 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 3 atoms, new total = 687 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 21 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) = 7.156 | 7.156 | 7.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4648.8868 0 -4648.8868 10610.521 24 0 -4700.1157 0 -4700.1157 8858.9335 Loop time of 0.151743 on 1 procs for 24 steps with 687 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4648.88676556 -4700.11210241 -4700.11571967 Force two-norm initial, final = 32.8852 4.23001 Force max component initial, final = 7.50562 1.92075 Final line search alpha, max atom move = 0.0292377 0.0561584 Iterations, force evaluations = 24 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14803 | 0.14803 | 0.14803 | 0.0 | 97.55 Neigh | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.79 Comm | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009236 | | | 0.61 Nlocal: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5108 ave 5108 max 5108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55052 ave 55052 max 55052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55052 Ave neighs/atom = 80.1339 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -4700.1157 0 -4700.1157 8858.9335 10743.627 27 0 -4700.1853 0 -4700.1853 1062.91 10769.612 Loop time of 0.0268559 on 1 procs for 3 steps with 687 atoms 111.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4700.11571967 -4700.1849612 -4700.18528582 Force two-norm initial, final = 74.9856 2.56078 Force max component initial, final = 63.0109 1.67394 Final line search alpha, max atom move = 0.000132374 0.000221586 Iterations, force evaluations = 3 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025812 | 0.025812 | 0.025812 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000792 | | | 2.95 Nlocal: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5104 ave 5104 max 5104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55070 ave 55070 max 55070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55070 Ave neighs/atom = 80.1601 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 21 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) = 6.79 | 6.79 | 6.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4700.1853 0 -4700.1853 1062.91 Loop time of 9.53674e-07 on 1 procs for 0 steps with 687 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: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5096 ave 5096 max 5096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54571 ave 54571 max 54571 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 = 54571 Ave neighs/atom = 79.4338 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) = 6.79 | 6.79 | 6.79 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 -4700.1853 -4700.1853 29.250343 82.606418 4.4571302 1062.91 1062.91 -237.84832 3675.811 -249.23258 2.4036658 494.92803 Loop time of 9.53674e-07 on 1 procs for 0 steps with 687 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: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5096 ave 5096 max 5096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54571 ave 54571 max 54571 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109142 ave 109142 max 109142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109142 Ave neighs/atom = 158.868 Neighbor list builds = 0 Dangerous builds = 0 687 -4700.18528582491 eV 2.40366578605515 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00