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 -37.9746 0) to (46.5047 37.9746 8.8681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91878 5.52305 5.91207 Created 1322 atoms create_atoms CPU = 0.000671148 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91878 5.52305 5.91207 Created 1322 atoms create_atoms CPU = 0.000525236 secs 1322 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 = 16 26 3 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 52 atoms, new total = 2592 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 = 16 26 3 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) = 15.65 | 15.65 | 15.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9097.9939 0 -9097.9939 -3655.6668 53 0 -9127.7844 0 -9127.7844 -16722.839 Loop time of 1.91807 on 1 procs for 53 steps with 2592 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 = -9097.99389983 -9127.77566394 -9127.78436155 Force two-norm initial, final = 24.0267 0.273823 Force max component initial, final = 3.34791 0.0664763 Final line search alpha, max atom move = 1 0.0664763 Iterations, force evaluations = 53 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9001 | 1.9001 | 1.9001 | 0.0 | 99.06 Neigh | 0.0080109 | 0.0080109 | 0.0080109 | 0.0 | 0.42 Comm | 0.0044734 | 0.0044734 | 0.0044734 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005456 | | | 0.28 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6467 ave 6467 max 6467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99678 ave 99678 max 99678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199356 ave 199356 max 199356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199356 Ave neighs/atom = 76.912 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -9127.7844 0 -9127.7844 -16722.839 31322.053 59 0 -9129.0784 0 -9129.0784 -4055.3656 31035.803 Loop time of 0.157302 on 1 procs for 6 steps with 2592 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9127.78436155 -9129.07050456 -9129.07841293 Force two-norm initial, final = 395.197 10.0844 Force max component initial, final = 306.773 10.062 Final line search alpha, max atom move = 3.69415e-05 0.000371707 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1554 | 0.1554 | 0.1554 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00158 | | | 1.00 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6462 ave 6462 max 6462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99688 ave 99688 max 99688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199376 ave 199376 max 199376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199376 Ave neighs/atom = 76.9198 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 = 16 26 3 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) = 14.54 | 14.54 | 14.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9129.0784 0 -9129.0784 -4055.3656 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505 ave 6505 max 6505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99729 ave 99729 max 99729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199458 ave 199458 max 199458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199458 Ave neighs/atom = 76.9514 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) = 14.54 | 14.54 | 14.54 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 -9129.0784 -9129.0784 46.338346 75.949113 8.8186024 -4055.3656 -4055.3656 517.57894 -12657.04 -26.63573 2.3330589 1635.7238 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505 ave 6505 max 6505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99729 ave 99729 max 99729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199458 ave 199458 max 199458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199458 Ave neighs/atom = 76.9514 Neighbor list builds = 0 Dangerous builds = 0 2592 -9129.07841293441 eV 2.3330589040547 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02