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 -70.1521 0) to (28.6378 70.1521 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.87308 6.0795 6.61362 Created 1203 atoms create_atoms CPU = 0.00067687 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.87308 6.0795 6.61362 Created 1203 atoms create_atoms CPU = 0.000520945 secs 1203 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJ1INFc/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJ1INFc/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 = 9 41 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 22 atoms, new total = 2384 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 = 9 41 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) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7954.9295 0 -7954.9295 347.74583 27 0 -7975.7611 0 -7975.7611 -3677.4549 Loop time of 1.75216 on 1 procs for 27 steps with 2384 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7954.92947024 -7975.75497451 -7975.76106754 Force two-norm initial, final = 18.4614 0.222539 Force max component initial, final = 3.29633 0.0296418 Final line search alpha, max atom move = 1 0.0296418 Iterations, force evaluations = 27 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7402 | 1.7402 | 1.7402 | 0.0 | 99.32 Neigh | 0.0074899 | 0.0074899 | 0.0074899 | 0.0 | 0.43 Comm | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00236 | | | 0.13 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93319 ave 93319 max 93319 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186638 ave 186638 max 186638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186638 Ave neighs/atom = 78.2878 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.77 | 14.77 | 14.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -7975.7611 0 -7975.7611 -3677.4549 39860.352 31 0 -7975.9487 0 -7975.9487 -854.74519 39713.335 Loop time of 0.268078 on 1 procs for 4 steps with 2384 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7975.76106754 -7975.94277794 -7975.94871913 Force two-norm initial, final = 117.816 3.06692 Force max component initial, final = 102.245 2.70233 Final line search alpha, max atom move = 7.11711e-05 0.000192328 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26661 | 0.26661 | 0.26661 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001204 | | | 0.45 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93413 ave 93413 max 93413 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186826 ave 186826 max 186826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186826 Ave neighs/atom = 78.3666 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 = 9 41 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) = 13.7 | 13.7 | 13.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7975.9487 0 -7975.9487 -854.74519 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95471 ave 95471 max 95471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190942 ave 190942 max 190942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190942 Ave neighs/atom = 80.0931 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) = 13.7 | 13.7 | 13.7 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 -7975.9487 -7975.9487 28.629336 140.30419 9.8867704 -854.74519 -854.74519 -57.772278 -2397.8116 -108.65167 2.5537574 681.15667 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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 | | 1.192e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95471 ave 95471 max 95471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190942 ave 190942 max 190942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190942 Ave neighs/atom = 80.0931 Neighbor list builds = 0 Dangerous builds = 0 2384 -7975.94871913174 eV 2.55375736987439 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02