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 -53.5747 0) to (43.7406 53.5747 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39268 5.13696 5.91144 Created 1757 atoms create_atoms CPU = 0.000524998 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39268 5.13696 5.91144 Created 1757 atoms create_atoms CPU = 0.00039506 secs 1757 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXG2k54H/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXG2k54H/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 = 15 36 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 45 atoms, new total = 3469 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 = 15 36 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) = 17.23 | 17.23 | 17.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12170.652 0 -12170.652 -14.200446 18 0 -12216.887 0 -12216.887 -3179.2175 Loop time of 0.697597 on 1 procs for 18 steps with 3469 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12170.6517318 -12216.8771197 -12216.8868893 Force two-norm initial, final = 42.197 0.832357 Force max component initial, final = 6.3418 0.152302 Final line search alpha, max atom move = 1 0.152302 Iterations, force evaluations = 18 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69352 | 0.69352 | 0.69352 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00229 | | | 0.33 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133819 ave 133819 max 133819 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267638 ave 267638 max 267638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267638 Ave neighs/atom = 77.1513 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -12216.887 0 -12216.887 -3179.2175 41558.432 20 0 -12217.021 0 -12217.021 327.45254 41451.358 Loop time of 0.0906689 on 1 procs for 2 steps with 3469 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 = -12216.8868893 -12217.0124336 -12217.0205084 Force two-norm initial, final = 146.305 1.97575 Force max component initial, final = 106.281 1.25726 Final line search alpha, max atom move = 3.84425e-05 4.83323e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089674 | 0.089674 | 0.089674 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007951 | | | 0.88 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133808 ave 133808 max 133808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267616 ave 267616 max 267616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267616 Ave neighs/atom = 77.145 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 = 15 36 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) = 16.11 | 16.11 | 16.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12217.021 0 -12217.021 327.45254 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133812 ave 133812 max 133812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267624 ave 267624 max 267624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267624 Ave neighs/atom = 77.1473 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) = 16.11 | 16.11 | 16.11 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 -12217.021 -12217.021 43.685111 107.14946 8.8555461 327.45254 327.45254 -48.533905 984.22097 46.670572 2.2999081 1996.7503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133812 ave 133812 max 133812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267624 ave 267624 max 267624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267624 Ave neighs/atom = 77.1473 Neighbor list builds = 0 Dangerous builds = 0 3469 -12217.0205083972 eV 2.29990812034697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00