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 -29.9044 0) to (36.6217 29.9044 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66095 4.34931 4.65566 Created 662 atoms create_atoms CPU = 0.000396967 secs 662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66095 4.34931 4.65566 Created 662 atoms create_atoms CPU = 0.000263214 secs 662 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhSFz4d/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhSFz4d/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 = 11 18 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 = 1302 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 = 11 18 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) = 14.08 | 14.08 | 14.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5054.2939 0 -5054.2939 114208.21 51 0 -5542.1519 0 -5542.1519 -11926.862 Loop time of 2.04666 on 1 procs for 51 steps with 1302 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5054.29394368 -5542.14753691 -5542.15187672 Force two-norm initial, final = 744.301 0.247901 Force max component initial, final = 142.451 0.0626584 Final line search alpha, max atom move = 1 0.0626584 Iterations, force evaluations = 51 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0356 | 2.0356 | 2.0356 | 0.0 | 99.46 Neigh | 0.005403 | 0.005403 | 0.005403 | 0.0 | 0.26 Comm | 0.0029035 | 0.0029035 | 0.0029035 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002785 | | | 0.14 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82478 ave 82478 max 82478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164956 ave 164956 max 164956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164956 Ave neighs/atom = 126.694 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -5542.1519 0 -5542.1519 -11926.862 15295.951 56 0 -5542.414 0 -5542.414 -3790.7046 15221.657 Loop time of 0.207174 on 1 procs for 5 steps with 1302 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5542.15187672 -5542.41338041 -5542.41399203 Force two-norm initial, final = 136.145 0.338594 Force max component initial, final = 119.77 0.069408 Final line search alpha, max atom move = 0.000171219 1.1884e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20591 | 0.20591 | 0.20591 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001015 | | | 0.49 Nlocal: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82118 ave 82118 max 82118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164236 ave 164236 max 164236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164236 Ave neighs/atom = 126.141 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 = 11 18 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) = 12.95 | 12.95 | 12.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5542.414 0 -5542.414 -3790.7046 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83104 ave 83104 max 83104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166208 ave 166208 max 166208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166208 Ave neighs/atom = 127.656 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) = 12.95 | 12.95 | 12.95 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 -5542.414 -5542.414 36.580505 59.808759 6.9574075 -3790.7046 -3790.7046 -5.7789107 -11362.355 -3.9797615 2.3348504 1923.9439 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1302 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: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83104 ave 83104 max 83104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166208 ave 166208 max 166208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166208 Ave neighs/atom = 127.656 Neighbor list builds = 0 Dangerous builds = 0 1302 -5542.4139920335 eV 2.33485043138507 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02