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 -36.8695 0) to (31.9268 36.8695 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 628 atoms create_atoms CPU = 0.000347853 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 628 atoms create_atoms CPU = 0.000211 secs 628 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 = 8 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 22 atoms, new total = 1234 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 = 8 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) = 7.801 | 7.801 | 7.801 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4303.9883 0 -4303.9883 8464.679 60 0 -4344.9953 0 -4344.9953 -7003.5396 Loop time of 0.904433 on 1 procs for 60 steps with 1234 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4303.98827568 -4344.99123438 -4344.99526766 Force two-norm initial, final = 57.5787 0.211766 Force max component initial, final = 12.4917 0.0430587 Final line search alpha, max atom move = 1 0.0430587 Iterations, force evaluations = 60 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89222 | 0.89222 | 0.89222 | 0.0 | 98.65 Neigh | 0.003298 | 0.003298 | 0.003298 | 0.0 | 0.36 Comm | 0.005538 | 0.005538 | 0.005538 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003372 | | | 0.37 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120701 ave 120701 max 120701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120701 Ave neighs/atom = 97.8128 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.801 | 7.801 | 7.801 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -4344.9953 0 -4344.9953 -7003.5396 14740.837 63 0 -4345.0998 0 -4345.0998 -1899.0554 14686.053 Loop time of 0.0419431 on 1 procs for 3 steps with 1234 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4344.99526766 -4345.09659673 -4345.09979873 Force two-norm initial, final = 76.6612 4.08754 Force max component initial, final = 64.9547 4.06005 Final line search alpha, max atom move = 8.20295e-05 0.000333044 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041061 | 0.041061 | 0.041061 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006683 | | | 1.59 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120881 ave 120881 max 120881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120881 Ave neighs/atom = 97.9587 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 = 8 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) = 7.433 | 7.433 | 7.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4345.0998 0 -4345.0998 -1899.0554 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121040 ave 121040 max 121040 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 = 121040 Ave neighs/atom = 98.0875 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) = 7.433 | 7.433 | 7.433 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 -4345.0998 -4345.0998 31.888493 73.739055 6.2455908 -1899.0554 -1899.0554 442.40027 -6094.2198 -45.346588 2.282472 884.62041 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1234 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 | | 2.146e-06 | | |100.00 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121040 ave 121040 max 121040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242080 ave 242080 max 242080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242080 Ave neighs/atom = 196.175 Neighbor list builds = 0 Dangerous builds = 0 1234 -4345.09979873034 eV 2.2824720053602 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01