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 -66.7603 0) to (33.3783 66.7603 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10492 5.10492 3.62039 Created 682 atoms create_atoms CPU = 0.000359058 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10492 5.10492 3.62039 Created 682 atoms create_atoms CPU = 0.000216007 secs 682 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 = 12 45 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 8 atoms, new total = 1356 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 = 12 45 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) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4748.634 0 -4748.634 10012.398 88 0 -4793.1487 0 -4793.1487 -1997.1476 Loop time of 1.31715 on 1 procs for 88 steps with 1356 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 = -4748.63398893 -4793.14560793 -4793.14872763 Force two-norm initial, final = 38.6412 0.183809 Force max component initial, final = 10.5565 0.0481206 Final line search alpha, max atom move = 1 0.0481206 Iterations, force evaluations = 88 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 98.87 Neigh | 0.003608 | 0.003608 | 0.003608 | 0.0 | 0.27 Comm | 0.0064781 | 0.0064781 | 0.0064781 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004772 | | | 0.36 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6712 ave 6712 max 6712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52510 ave 52510 max 52510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105020 ave 105020 max 105020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105020 Ave neighs/atom = 77.4484 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -4793.1487 0 -4793.1487 -1997.1476 16134.94 90 0 -4793.161 0 -4793.161 -250.96242 16115.198 Loop time of 0.043165 on 1 procs for 2 steps with 1356 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4793.14872763 -4793.16090457 -4793.16099789 Force two-norm initial, final = 28.5245 0.194286 Force max component initial, final = 21.2333 0.0580386 Final line search alpha, max atom move = 0.00112227 6.51351e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042445 | 0.042445 | 0.042445 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000541 | | | 1.25 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6688 ave 6688 max 6688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52660 ave 52660 max 52660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105320 ave 105320 max 105320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105320 Ave neighs/atom = 77.6696 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 = 12 45 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 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4793.161 0 -4793.161 -250.96242 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6688 ave 6688 max 6688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52660 ave 52660 max 52660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105320 ave 105320 max 105320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105320 Ave neighs/atom = 77.6696 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 | 12 | 12 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 -4793.161 -4793.161 33.360519 133.5205 3.6178861 -250.96242 -250.96242 -5.7671353 -746.9487 -0.17143167 2.3106658 156.95504 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6688 ave 6688 max 6688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52660 ave 52660 max 52660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105320 ave 105320 max 105320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105320 Ave neighs/atom = 77.6696 Neighbor list builds = 0 Dangerous builds = 0 1356 -4793.16099788886 eV 2.3106657877641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01