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 -35.6311 0) to (5.4544 35.6311 7.71369) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4544 4.4535 5.14246 Created 102 atoms create_atoms CPU = 0.000145197 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4544 4.4535 5.14246 Created 102 atoms create_atoms CPU = 4.19617e-05 secs 102 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 = 2 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 12 atoms, new total = 192 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 = 2 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) = 7.078 | 7.078 | 7.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1321.0225 0 -1321.0225 -257.73291 1 0 -1321.0231 0 -1321.0231 -259.44795 Loop time of 0.00181699 on 1 procs for 1 steps with 192 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.02253085 -1321.02253085 -1321.02311042 Force two-norm initial, final = 0.132781 0.0405844 Force max component initial, final = 0.0375884 0.0105093 Final line search alpha, max atom move = 1 0.0105093 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.742e-05 | | | 1.51 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16128 Ave neighs/atom = 84 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1321.0231 0 -1321.0231 -259.44795 2998.2579 2 0 -1321.0231 0 -1321.0231 -123.43286 2998.1192 Loop time of 0.00187898 on 1 procs for 1 steps with 192 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.02311042 -1321.02311042 -1321.0231175 Force two-norm initial, final = 0.428186 0.0417073 Force max component initial, final = 0.309748 0.0105037 Final line search alpha, max atom move = 0.00322843 3.39104e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.321e-05 | | | 4.43 Nlocal: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16128 Ave neighs/atom = 84 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 = 2 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) = 6.71 | 6.71 | 6.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1321.0231 0 -1321.0231 -123.43286 Loop time of 9.53674e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16128 ave 16128 max 16128 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 = 16128 Ave neighs/atom = 84 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) = 6.71 | 6.71 | 6.71 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 -1321.0231 -1321.0231 5.4542715 71.262298 7.7135148 -123.43286 -123.43286 -2.7932538 -371.86093 4.3556091 2.7271358 4.9236089e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 192 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: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16128 ave 16128 max 16128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32256 ave 32256 max 32256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32256 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 192 -1321.02311749634 eV 2.72713576279568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00