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 -68.3129 0) to (34.1547 68.3129 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98888 4.98888 3.62039 Created 713 atoms create_atoms CPU = 0.000399113 secs 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98888 4.98888 3.62039 Created 713 atoms create_atoms CPU = 0.000234127 secs 713 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 46 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 = 1410 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 46 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) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4953.5679 0 -4953.5679 1882.5432 111 0 -4979.1827 0 -4979.1827 -8946.4295 Loop time of 2.07825 on 1 procs for 111 steps with 1410 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 = -4953.567898 -4979.17837336 -4979.18268897 Force two-norm initial, final = 40.5947 0.200783 Force max component initial, final = 7.21353 0.0407096 Final line search alpha, max atom move = 1 0.0407096 Iterations, force evaluations = 111 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0543 | 2.0543 | 2.0543 | 0.0 | 98.85 Neigh | 0.007458 | 0.007458 | 0.007458 | 0.0 | 0.36 Comm | 0.0097597 | 0.0097597 | 0.0097597 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006781 | | | 0.33 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54544 ave 54544 max 54544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109088 ave 109088 max 109088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109088 Ave neighs/atom = 77.3674 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -4979.1827 0 -4979.1827 -8946.4295 16894.21 116 0 -4979.4201 0 -4979.4201 -1726.7636 16807.399 Loop time of 0.0498898 on 1 procs for 5 steps with 1410 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 = -4979.18268897 -4979.41924163 -4979.42010943 Force two-norm initial, final = 120.787 3.2219 Force max component initial, final = 91.922 2.67169 Final line search alpha, max atom move = 0.000291065 0.000777636 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048939 | 0.048939 | 0.048939 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007277 | | | 1.46 Nlocal: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 77.3688 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 46 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 | 12.12 | 12.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4979.4201 0 -4979.4201 -1726.7636 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1410 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: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 77.3688 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 | 12.12 | 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 -4979.4201 -4979.4201 34.123556 136.62588 3.6050664 -1726.7636 -1726.7636 -169.90479 -4756.7832 -253.60293 2.3070687 479.96695 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1410 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: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54545 ave 54545 max 54545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109090 ave 109090 max 109090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109090 Ave neighs/atom = 77.3688 Neighbor list builds = 0 Dangerous builds = 0 1410 -4979.42010943014 eV 2.30706870292397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02