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 -44.7187 0) to (14.905 44.7187 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38383 4.38383 3.615 Created 206 atoms create_atoms CPU = 0.000221968 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38383 4.38383 3.615 Created 206 atoms create_atoms CPU = 7.20024e-05 secs 206 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 = 4 22 1 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 8 atoms, new total = 404 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 = 4 22 1 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) = 7.106 | 7.106 | 7.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1416.7783 0 -1416.7783 3888.8081 42 0 -1423.9674 0 -1423.9674 -6297.3295 Loop time of 0.210908 on 1 procs for 42 steps with 404 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1416.77825088 -1423.96629087 -1423.96739076 Force two-norm initial, final = 20.2664 0.0947864 Force max component initial, final = 5.69898 0.0171683 Final line search alpha, max atom move = 1 0.0171683 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20714 | 0.20714 | 0.20714 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026903 | 0.0026903 | 0.0026903 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001074 | | | 0.51 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5638 ave 5638 max 5638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39908 ave 39908 max 39908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39908 Ave neighs/atom = 98.7822 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.106 | 7.106 | 7.106 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1423.9674 0 -1423.9674 -6297.3295 4819.0367 45 0 -1424.006 0 -1424.006 -596.00772 4799.0299 Loop time of 0.0133979 on 1 procs for 3 steps with 404 atoms 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1423.96739076 -1424.00583614 -1424.00595437 Force two-norm initial, final = 26.2119 0.126045 Force max component initial, final = 18.9033 0.051821 Final line search alpha, max atom move = 0.000948581 4.91564e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012799 | 0.012799 | 0.012799 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004449 | | | 3.32 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39840 ave 39840 max 39840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39840 Ave neighs/atom = 98.6139 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 = 4 22 1 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) = 6.737 | 6.737 | 6.737 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1424.006 0 -1424.006 -596.00772 Loop time of 1.90735e-06 on 1 procs for 0 steps with 404 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 | | 1.907e-06 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39880 ave 39880 max 39880 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 = 39880 Ave neighs/atom = 98.7129 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) = 6.737 | 6.737 | 6.737 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 -1424.006 -1424.006 14.873562 89.437394 3.6076079 -596.00772 -596.00772 17.264143 -1791.0067 -14.280591 2.3399081 191.56927 Loop time of 1.90735e-06 on 1 procs for 0 steps with 404 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 | | 1.907e-06 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39880 ave 39880 max 39880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79760 ave 79760 max 79760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79760 Ave neighs/atom = 197.426 Neighbor list builds = 0 Dangerous builds = 0 404 -1424.00595437385 eV 2.33990808919522 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00