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 -44.0475 0) to (22.022 44.0475 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.16632 4.16632 3.62039 Created 298 atoms create_atoms CPU = 0.000224113 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.16632 4.16632 3.62039 Created 298 atoms create_atoms CPU = 8.2016e-05 secs 298 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 = 8 30 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 = 588 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 = 8 30 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) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2057.3381 0 -2057.3381 8858.2736 25 0 -2073.3017 0 -2073.3017 -3201.7943 Loop time of 0.198162 on 1 procs for 25 steps with 588 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2057.33810614 -2073.30020566 -2073.3017252 Force two-norm initial, final = 27.7693 0.11376 Force max component initial, final = 9.06795 0.0272631 Final line search alpha, max atom move = 1 0.0272631 Iterations, force evaluations = 25 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19646 | 0.19646 | 0.19646 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00071 | | | 0.36 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22748 ave 22748 max 22748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45496 ave 45496 max 45496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45496 Ave neighs/atom = 77.3741 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -2073.3017 0 -2073.3017 -3201.7943 7023.6408 29 0 -2073.3208 0 -2073.3208 -806.6625 7011.6954 Loop time of 0.034368 on 1 procs for 4 steps with 588 atoms 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2073.3017252 -2073.32011138 -2073.32078268 Force two-norm initial, final = 17.1699 0.417331 Force max component initial, final = 15.8746 0.344869 Final line search alpha, max atom move = 0.000254804 8.78739e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033702 | 0.033702 | 0.033702 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005007 | | | 1.46 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22728 ave 22728 max 22728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45456 ave 45456 max 45456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45456 Ave neighs/atom = 77.3061 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 = 8 30 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2073.3208 0 -2073.3208 -806.6625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45448 ave 45448 max 45448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45448 Ave neighs/atom = 77.2925 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) = 10.04 | 10.04 | 10.04 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 -2073.3208 -2073.3208 22.047891 88.095051 3.6099774 -806.6625 -806.6625 -78.895652 -2300.396 -40.69583 2.3691959 199.17656 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22724 ave 22724 max 22724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45448 ave 45448 max 45448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45448 Ave neighs/atom = 77.2925 Neighbor list builds = 0 Dangerous builds = 0 588 -2073.32078267507 eV 2.3691958626399 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00