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 = 4.05 4.05 4.05 Created orthogonal box = (0 -45.8246 0) to (19.8409 45.8246 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.0148 Created 396 atoms create_atoms CPU = 0.000237942 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.61362 5.72756 7.0148 Created 396 atoms create_atoms CPU = 0.000117779 secs 396 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBYLVL2/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBYLVL2/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 = 6 27 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 40 atoms, new total = 752 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 = 6 27 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) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2499.7886 0 -2499.7886 -2224.4548 62 0 -2512.9289 0 -2512.9289 -11337.924 Loop time of 1.46657 on 1 procs for 62 steps with 752 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2499.78858715 -2512.92689472 -2512.92890864 Force two-norm initial, final = 7.54086 0.122314 Force max component initial, final = 1.25862 0.00833285 Final line search alpha, max atom move = 1 0.00833285 Iterations, force evaluations = 62 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 99.51 Neigh | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.14 Comm | 0.0027621 | 0.0027621 | 0.0027621 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002317 | | | 0.16 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29324 ave 29324 max 29324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58648 ave 58648 max 58648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58648 Ave neighs/atom = 77.9894 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) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -2512.9289 0 -2512.9289 -11337.924 12755.704 71 0 -2513.4266 0 -2513.4266 -2505.3366 12603.705 Loop time of 0.167222 on 1 procs for 9 steps with 752 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2512.92890864 -2513.4255925 -2513.42656271 Force two-norm initial, final = 112.696 0.171679 Force max component initial, final = 88.6147 0.015193 Final line search alpha, max atom move = 0.00022937 3.48482e-06 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16585 | 0.16585 | 0.16585 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 0.64 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29288 ave 29288 max 29288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58576 ave 58576 max 58576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58576 Ave neighs/atom = 77.8936 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 = 6 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) = 10.67 | 10.67 | 10.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2513.4266 0 -2513.4266 -2505.3366 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30720 ave 30720 max 30720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61440 ave 61440 max 61440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61440 Ave neighs/atom = 81.7021 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) = 10.67 | 10.67 | 10.67 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 -2513.4266 -2513.4266 19.679686 91.64912 6.9879819 -2505.3366 -2505.3366 0.26977942 -7514.3632 -1.9162603 2.6574035 767.64391 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3733 ave 3733 max 3733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30720 ave 30720 max 30720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61440 ave 61440 max 61440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61440 Ave neighs/atom = 81.7021 Neighbor list builds = 0 Dangerous builds = 0 752 -2513.42656271207 eV 2.65740350769342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01