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 6.23392 5.12 Created 916 atoms create_atoms CPU = 0.000762939 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10345 6.23392 5.12 Created 916 atoms create_atoms CPU = 0.000611067 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 -6369.8204 0 -6369.8204 7333.4051 45 0 -6414.9517 0 -6414.9517 -2587.3334 Loop time of 0.926422 on 1 procs for 45 steps with 1816 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6369.82039318 -6414.94540757 -6414.9516701 Force two-norm initial, final = 55.2693 0.213789 Force max component initial, final = 14.1319 0.0350752 Final line search alpha, max atom move = 1 0.0350752 Iterations, force evaluations = 45 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91384 | 0.91384 | 0.91384 | 0.0 | 98.64 Neigh | 0.005348 | 0.005348 | 0.005348 | 0.0 | 0.58 Comm | 0.0039885 | 0.0039885 | 0.0039885 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003242 | | | 0.35 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70328 ave 70328 max 70328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140656 ave 140656 max 140656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140656 Ave neighs/atom = 77.4537 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 : 45 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 45 0 -6414.9517 0 -6414.9517 -2587.3334 21640.061 47 0 -6414.9603 0 -6414.9603 -1507.1388 21623.676 Loop time of 0.0513649 on 1 procs for 2 steps with 1816 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6414.9516701 -6414.95950494 -6414.96026605 Force two-norm initial, final = 25.8191 0.218834 Force max component initial, final = 23.2576 0.0364991 Final line search alpha, max atom move = 0.000225774 8.24054e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050596 | 0.050596 | 0.050596 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005763 | | | 1.12 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: 70328 ave 70328 max 70328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140656 ave 140656 max 140656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140656 Ave neighs/atom = 77.4537 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 -6414.9603 0 -6414.9603 -1507.1388 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: 7438 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70328 ave 70328 max 70328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140656 ave 140656 max 140656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140656 Ave neighs/atom = 77.4537 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 -6414.9603 -6414.9603 38.653632 109.34052 5.1163244 -1507.1388 -1507.1388 -1.7771889 -4516.9369 -2.7024082 2.3895427 651.45415 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 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: 70328 ave 70328 max 70328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140656 ave 140656 max 140656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140656 Ave neighs/atom = 77.4537 Neighbor list builds = 0 Dangerous builds = 0 1816 -6414.96026604776 eV 2.38954268664229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01