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_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -53.5805 0) to (43.7453 53.5805 8.8681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39326 5.1375 5.91207 Created 1757 atoms create_atoms CPU = 0.000823975 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39326 5.1375 5.91207 Created 1757 atoms create_atoms CPU = 0.000654936 secs 1757 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 50 atoms, new total = 3464 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 17.14 | 17.14 | 17.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12138.732 0 -12138.732 3387.7067 70 0 -12219.087 0 -12219.087 -9511.598 Loop time of 2.93409 on 1 procs for 70 steps with 3464 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12138.7315602 -12219.0766346 -12219.0865863 Force two-norm initial, final = 81.4942 0.322274 Force max component initial, final = 9.92482 0.0744448 Final line search alpha, max atom move = 1 0.0744448 Iterations, force evaluations = 70 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9179 | 2.9179 | 2.9179 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071723 | 0.0071723 | 0.0071723 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008974 | | | 0.31 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8400 ave 8400 max 8400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133446 ave 133446 max 133446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266892 ave 266892 max 266892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266892 Ave neighs/atom = 77.0473 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.15 | 17.15 | 17.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -12219.087 0 -12219.087 -9511.598 41571.752 74 0 -12219.753 0 -12219.753 -1368.8335 41330.626 Loop time of 0.145201 on 1 procs for 4 steps with 3464 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12219.0865863 -12219.7476197 -12219.7529576 Force two-norm initial, final = 327.749 11.397 Force max component initial, final = 244.532 11.2876 Final line search alpha, max atom move = 4.49343e-05 0.000507198 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14345 | 0.14345 | 0.14345 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00143 | | | 0.98 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133883 ave 133883 max 133883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267766 ave 267766 max 267766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267766 Ave neighs/atom = 77.2997 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 16.02 | 16.02 | 16.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12219.753 0 -12219.753 -1368.8335 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133913 ave 133913 max 133913 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267826 ave 267826 max 267826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267826 Ave neighs/atom = 77.317 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) = 16.02 | 16.02 | 16.02 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 -12219.753 -12219.753 43.593535 107.1609 8.8473567 -1368.8335 -1368.8335 58.611571 -4601.6492 436.53713 2.2684611 1834.6188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133913 ave 133913 max 133913 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267826 ave 267826 max 267826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267826 Ave neighs/atom = 77.317 Neighbor list builds = 0 Dangerous builds = 0 3464 -12219.7529576403 eV 2.26846112875293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03