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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -46.5836 0) to (26.893 46.5836 6.22452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76279 5.54524 6.22452 Created 676 atoms create_atoms CPU = 0.000464916 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76279 5.54524 6.22452 Created 676 atoms create_atoms CPU = 0.000356197 secs 676 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuNkGTH/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuNkGTH/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 = 8 27 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 28 atoms, new total = 1324 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 = 8 27 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) = 14.23 | 14.23 | 14.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5595.4003 0 -5595.4003 1765.7572 89 0 -5634.9112 0 -5634.9112 -17726.106 Loop time of 4.69613 on 1 procs for 89 steps with 1324 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 = -5595.40033469 -5634.90566129 -5634.91115515 Force two-norm initial, final = 51.8799 0.2892 Force max component initial, final = 13.0139 0.0424965 Final line search alpha, max atom move = 1 0.0424965 Iterations, force evaluations = 89 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6732 | 4.6732 | 4.6732 | 0.0 | 99.51 Neigh | 0.0096111 | 0.0096111 | 0.0096111 | 0.0 | 0.20 Comm | 0.0076373 | 0.0076373 | 0.0076373 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005672 | | | 0.12 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6399 ave 6399 max 6399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87392 ave 87392 max 87392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174784 ave 174784 max 174784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174784 Ave neighs/atom = 132.012 Neighbor list builds = 2 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -5634.9112 0 -5634.9112 -17726.106 15595.841 96 0 -5635.4093 0 -5635.4093 -6893.586 15489.313 Loop time of 0.281536 on 1 procs for 7 steps with 1324 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5634.91115515 -5635.40914206 -5635.40930405 Force two-norm initial, final = 178.942 3.36902 Force max component initial, final = 154.034 2.45792 Final line search alpha, max atom move = 0.0258379 0.0635075 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2797 | 0.2797 | 0.2797 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001452 | | | 0.52 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87360 ave 87360 max 87360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174720 ave 174720 max 174720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174720 Ave neighs/atom = 131.964 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 = 8 27 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) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5635.4093 0 -5635.4093 -6893.586 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6374 ave 6374 max 6374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87460 ave 87460 max 87460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174920 ave 174920 max 174920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174920 Ave neighs/atom = 132.115 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) = 13.11 | 13.11 | 13.11 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 -5635.4093 -5635.4093 26.74308 93.167295 6.2166621 -6893.586 -6893.586 -233.25303 -20193.585 -253.92012 2.3228194 844.95525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6374 ave 6374 max 6374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87460 ave 87460 max 87460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174920 ave 174920 max 174920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174920 Ave neighs/atom = 132.115 Neighbor list builds = 0 Dangerous builds = 0 1324 -5635.40930404858 eV 2.32281940425214 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05