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 -62.7039 0) to (25.5973 62.7039 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.14334 5.43402 5.91144 Created 1205 atoms create_atoms CPU = 0.000458956 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.14334 5.43402 5.91144 Created 1205 atoms create_atoms CPU = 0.000324011 secs 1205 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqsBxRS/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqsBxRS/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 = 9 42 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 26 atoms, new total = 2384 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 = 9 42 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) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8367.5294 0 -8367.5294 1107.6034 38 0 -8406.915 0 -8406.915 -2364.0229 Loop time of 1.20286 on 1 procs for 38 steps with 2384 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8367.5294295 -8406.90883847 -8406.91497144 Force two-norm initial, final = 51.5084 0.366046 Force max component initial, final = 8.33609 0.145124 Final line search alpha, max atom move = 0.381006 0.0552931 Iterations, force evaluations = 38 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1952 | 1.1952 | 1.1952 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037456 | 0.0037456 | 0.0037456 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003868 | | | 0.32 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6877 ave 6877 max 6877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92176 ave 92176 max 92176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184352 ave 184352 max 184352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184352 Ave neighs/atom = 77.3289 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -8406.915 0 -8406.915 -2364.0229 28464.4 40 0 -8406.949 0 -8406.949 -326.02781 28421.99 Loop time of 0.087429 on 1 procs for 2 steps with 2384 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8406.91497144 -8406.94776696 -8406.94903707 Force two-norm initial, final = 59.6133 0.371313 Force max component initial, final = 49.8826 0.14048 Final line search alpha, max atom move = 0.000160524 2.25504e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086272 | 0.086272 | 0.086272 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00091 | | | 1.04 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92223 ave 92223 max 92223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184446 ave 184446 max 184446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184446 Ave neighs/atom = 77.3683 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 = 9 42 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) = 13.66 | 13.66 | 13.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8406.949 0 -8406.949 -326.02781 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92225 ave 92225 max 92225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184450 ave 184450 max 184450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184450 Ave neighs/atom = 77.37 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) = 13.66 | 13.66 | 13.66 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 -8406.949 -8406.949 25.587897 125.40772 8.8571832 -326.02781 -326.02781 -0.38322538 -977.69193 -0.0082623395 2.3656293 937.32101 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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 | | 1.907e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92225 ave 92225 max 92225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184450 ave 184450 max 184450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184450 Ave neighs/atom = 77.37 Neighbor list builds = 0 Dangerous builds = 0 2384 -8406.94903707371 eV 2.36562933965407 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01