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 -54.6703 0) to (38.6552 54.6703 5.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10345 5.27485 5.12 Created 916 atoms create_atoms CPU = 0.000656128 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10345 5.27485 5.12 Created 916 atoms create_atoms CPU = 0.00049305 secs 916 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 = 13 37 2 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 16 atoms, new total = 1816 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 = 13 37 2 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) = 14.1 | 14.1 | 14.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6351.021 0 -6351.021 11136.272 60 0 -6414.3289 0 -6414.3289 -2227.8466 Loop time of 1.38809 on 1 procs for 60 steps with 1816 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6351.02101891 -6414.32286867 -6414.32890483 Force two-norm initial, final = 62.7255 0.201881 Force max component initial, final = 12.2143 0.0285007 Final line search alpha, max atom move = 1 0.0285007 Iterations, force evaluations = 60 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 98.53 Neigh | 0.010149 | 0.010149 | 0.010149 | 0.0 | 0.73 Comm | 0.0058756 | 0.0058756 | 0.0058756 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004385 | | | 0.32 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70284 ave 70284 max 70284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140568 ave 140568 max 140568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140568 Ave neighs/atom = 77.4053 Neighbor list builds = 2 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) = 14.1 | 14.1 | 14.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -6414.3289 0 -6414.3289 -2227.8466 21640.061 62 0 -6414.3502 0 -6414.3502 -332.3023 21611.197 Loop time of 0.0602698 on 1 procs for 2 steps with 1816 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 = -6414.32890483 -6414.34953218 -6414.35022315 Force two-norm initial, final = 41.1423 0.208449 Force max component initial, final = 35.2989 0.0326001 Final line search alpha, max atom move = 0.000226891 7.39667e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059406 | 0.059406 | 0.059406 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006547 | | | 1.09 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7445 ave 7445 max 7445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70308 ave 70308 max 70308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140616 ave 140616 max 140616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140616 Ave neighs/atom = 77.4317 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 = 13 37 2 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) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6414.3502 0 -6414.3502 -332.3023 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7445 ave 7445 max 7445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70308 ave 70308 max 70308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140616 ave 140616 max 140616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140616 Ave neighs/atom = 77.4317 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) = 12.97 | 12.97 | 12.97 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 -6414.3502 -6414.3502 38.642787 109.34052 5.114807 -332.3023 -332.3023 -0.69512745 -995.98482 -0.22696274 2.3911561 872.35299 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7445 ave 7445 max 7445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70308 ave 70308 max 70308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140616 ave 140616 max 140616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140616 Ave neighs/atom = 77.4317 Neighbor list builds = 0 Dangerous builds = 0 1816 -6414.35022315449 eV 2.39115609174251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01