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 -65.0736 0) to (46.0114 65.0736 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1299 atoms create_atoms CPU = 0.000702143 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1299 atoms create_atoms CPU = 0.000578165 secs 1299 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 = 12 32 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 18 atoms, new total = 2580 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 = 12 32 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) = 8.644 | 8.644 | 8.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9042.6089 0 -9042.6089 8616.7006 83 0 -9112.9051 0 -9112.9051 -3160.289 Loop time of 2.14568 on 1 procs for 83 steps with 2580 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9042.60885005 -9112.89635158 -9112.90509185 Force two-norm initial, final = 80.9286 0.314543 Force max component initial, final = 20.088 0.0440556 Final line search alpha, max atom move = 1 0.0440556 Iterations, force evaluations = 83 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1186 | 2.1186 | 2.1186 | 0.0 | 98.74 Neigh | 0.005528 | 0.005528 | 0.005528 | 0.0 | 0.26 Comm | 0.013001 | 0.013001 | 0.013001 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008514 | | | 0.40 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13100 ave 13100 max 13100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254800 ave 254800 max 254800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254800 Ave neighs/atom = 98.7597 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.644 | 8.644 | 8.644 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -9112.9051 0 -9112.9051 -3160.289 30614.283 85 0 -9112.9368 0 -9112.9368 -1431.8101 30575.979 Loop time of 0.0807681 on 1 procs for 2 steps with 2580 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9112.90509185 -9112.93392223 -9112.9367577 Force two-norm initial, final = 56.8908 0.319551 Force max component initial, final = 51.8374 0.0450564 Final line search alpha, max atom move = 9.52672e-05 4.29239e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07908 | 0.07908 | 0.07908 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001254 | | | 1.55 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255322 ave 255322 max 255322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255322 Ave neighs/atom = 98.962 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 = 12 32 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) = 8.276 | 8.276 | 8.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9112.9368 0 -9112.9368 -1431.8101 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2580 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255410 ave 255410 max 255410 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 = 255410 Ave neighs/atom = 98.9961 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) = 8.276 | 8.276 | 8.276 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 -9112.9368 -9112.9368 46.008867 130.14723 5.1062714 -1431.8101 -1431.8101 0.76195776 -4297.4155 1.2232208 2.3711371 1294.5528 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2580 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 | | 1.192e-06 | | |100.00 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255410 ave 255410 max 255410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510820 ave 510820 max 510820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510820 Ave neighs/atom = 197.992 Neighbor list builds = 0 Dangerous builds = 0 2580 -9112.93675770412 eV 2.37113705921032 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02