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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -56.4497 0) to (34.5665 56.4497 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.99749 4.03192 4.65566 Created 1181 atoms create_atoms CPU = 0.0006001 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.99749 4.03192 4.65566 Created 1181 atoms create_atoms CPU = 0.000451088 secs 1181 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuhl5mf/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuhl5mf/AlSiMgCuFe.meam with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 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 22 atoms, new total = 2340 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 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) = 18.2 | 18.2 | 18.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9777.9774 0 -9777.9774 37575.895 62 0 -9982.7335 0 -9982.7335 -2060.1576 Loop time of 4.25564 on 1 procs for 62 steps with 2340 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9777.97737642 -9982.72585081 -9982.73345603 Force two-norm initial, final = 294.865 0.321372 Force max component initial, final = 37.6065 0.048723 Final line search alpha, max atom move = 1 0.048723 Iterations, force evaluations = 62 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2365 | 4.2365 | 4.2365 | 0.0 | 99.55 Neigh | 0.0072229 | 0.0072229 | 0.0072229 | 0.0 | 0.17 Comm | 0.0066319 | 0.0066319 | 0.0066319 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005285 | | | 0.12 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9247 ave 9247 max 9247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155157 ave 155157 max 155157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310314 ave 310314 max 310314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310314 Ave neighs/atom = 132.613 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.2 | 18.2 | 18.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -9982.7335 0 -9982.7335 -2060.1576 27253.382 65 0 -9982.8571 0 -9982.8571 2533.438 27178.906 Loop time of 0.27514 on 1 procs for 3 steps with 2340 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9982.73345603 -9982.8570728 -9982.85708557 Force two-norm initial, final = 127.503 0.382205 Force max component initial, final = 95.8282 0.186655 Final line search alpha, max atom move = 0.00149089 0.000278283 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2737 | 0.2737 | 0.2737 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00112 | | | 0.41 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154913 ave 154913 max 154913 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309826 ave 309826 max 309826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309826 Ave neighs/atom = 132.404 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 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) = 17.08 | 17.08 | 17.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9982.8571 0 -9982.8571 2533.438 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155271 ave 155271 max 155271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310542 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 132.71 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) = 17.08 | 17.08 | 17.08 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 -9982.8571 -9982.8571 34.521393 112.8995 6.9735136 2533.438 2533.438 10.988833 7586.843 2.4822752 2.2853005 1231.3176 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155271 ave 155271 max 155271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310542 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 132.71 Neighbor list builds = 0 Dangerous builds = 0 2340 -9982.85708556555 eV 2.28530050609732 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04