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 -47.2759 0) to (22.2844 47.2759 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69144 5.80537 5.11238 Created 459 atoms create_atoms CPU = 0.00027895 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69144 5.80537 5.11238 Created 459 atoms create_atoms CPU = 0.000173092 secs 459 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 = 6 24 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 14 atoms, new total = 904 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 = 6 24 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) = 7.304 | 7.304 | 7.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3169.9362 0 -3169.9362 5581.7584 67 0 -3188.1157 0 -3188.1157 -5209.481 Loop time of 0.692795 on 1 procs for 67 steps with 904 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3169.93624386 -3188.11262675 -3188.115707 Force two-norm initial, final = 27.3809 0.16417 Force max component initial, final = 4.59474 0.0358884 Final line search alpha, max atom move = 1 0.0358884 Iterations, force evaluations = 67 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68205 | 0.68205 | 0.68205 | 0.0 | 98.45 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.33 Comm | 0.0054688 | 0.0054688 | 0.0054688 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002986 | | | 0.43 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88626 ave 88626 max 88626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88626 Ave neighs/atom = 98.0376 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.305 | 7.305 | 7.305 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -3188.1157 0 -3188.1157 -5209.481 10771.917 70 0 -3188.1468 0 -3188.1468 -2017.8526 10746.952 Loop time of 0.0343878 on 1 procs for 3 steps with 904 atoms 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3188.115707 -3188.14499503 -3188.1468363 Force two-norm initial, final = 33.7799 0.183785 Force max component initial, final = 27.4117 0.0282031 Final line search alpha, max atom move = 0.000191669 5.40567e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03342 | 0.03342 | 0.03342 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007126 | | | 2.07 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89178 ave 89178 max 89178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89178 Ave neighs/atom = 98.6482 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 = 6 24 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) = 6.936 | 6.936 | 6.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3188.1468 0 -3188.1468 -2017.8526 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89230 ave 89230 max 89230 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 = 89230 Ave neighs/atom = 98.7058 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) = 6.936 | 6.936 | 6.936 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 -3188.1468 -3188.1468 22.236681 94.551752 5.1114691 -2017.8526 -2017.8526 0.11130712 -6050.5631 -3.1060876 2.3790792 560.23152 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6873 ave 6873 max 6873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89230 ave 89230 max 89230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178460 ave 178460 max 178460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178460 Ave neighs/atom = 197.412 Neighbor list builds = 0 Dangerous builds = 0 904 -3188.14683629784 eV 2.37907924791568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00