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_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -41.5943 0) to (29.409 41.5943 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45591 5.67145 5.11945 Created 532 atoms create_atoms CPU = 0.000380039 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45591 5.67145 5.11945 Created 532 atoms create_atoms CPU = 0.000238895 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPnrUFU/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPnrUFU/Cu.meam with DATE: 2007-06-11 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 = 10 28 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 24 atoms, new total = 1040 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 = 10 28 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3651.7523 0 -3651.7523 -3359.0987 33 0 -3664.804 0 -3664.804 -13780.047 Loop time of 0.534348 on 1 procs for 33 steps with 1040 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3651.7523305 -3664.80084387 -3664.80403405 Force two-norm initial, final = 21.0478 0.421064 Force max component initial, final = 3.30038 0.0825444 Final line search alpha, max atom move = 1 0.0825444 Iterations, force evaluations = 33 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52981 | 0.52981 | 0.52981 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026884 | 0.0026884 | 0.0026884 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001851 | | | 0.35 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39856 ave 39856 max 39856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79712 ave 79712 max 79712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79712 Ave neighs/atom = 76.6462 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -3664.804 0 -3664.804 -13780.047 12524.703 42 0 -3665.3122 0 -3665.3122 -2296.4727 12416.901 Loop time of 0.064564 on 1 procs for 9 steps with 1040 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3664.80403405 -3665.31206781 -3665.3121965 Force two-norm initial, final = 146.766 1.70556 Force max component initial, final = 118.305 1.14424 Final line search alpha, max atom move = 0.000698183 0.000798887 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063253 | 0.063253 | 0.063253 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001034 | | | 1.60 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40040 ave 40040 max 40040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80080 ave 80080 max 80080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80080 Ave neighs/atom = 77 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 = 10 28 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) = 11.04 | 11.04 | 11.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3665.3122 0 -3665.3122 -2296.4727 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40096 ave 40096 max 40096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80192 ave 80192 max 80192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80192 Ave neighs/atom = 77.1077 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) = 11.04 | 11.04 | 11.04 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 -3665.3122 -3665.3122 29.174009 83.188507 5.1162738 -2296.4727 -2296.4727 -146.46316 -6652.5584 -90.396502 2.3117484 573.96532 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40096 ave 40096 max 40096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80192 ave 80192 max 80192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80192 Ave neighs/atom = 77.1077 Neighbor list builds = 0 Dangerous builds = 0 1040 -3665.31219649971 eV 2.31174839931599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00