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 -28.5128 0) to (4.03192 28.5128 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 2.851 4.03192 Created 42 atoms create_atoms CPU = 0.000157118 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 2.851 4.03192 Created 42 atoms create_atoms CPU = 2.31266e-05 secs 42 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZslDhD/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZslDhD/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 = 2 17 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 4 atoms, new total = 80 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 = 2 17 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -342.39967 0 -342.39967 -165.20895 1 0 -342.39979 0 -342.39979 -165.75856 Loop time of 0.005301 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.39967036 -342.39967036 -342.399793878 Force two-norm initial, final = 0.0514169 0.0150493 Force max component initial, final = 0.0245143 0.00566505 Final line search alpha, max atom move = 1 0.00566505 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0052292 | 0.0052292 | 0.0052292 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.552e-05 | | | 0.67 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10880 ave 10880 max 10880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10880 Ave neighs/atom = 136 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -342.39979 0 -342.39979 -165.75856 927.03165 2 0 -342.3998 0 -342.3998 -38.596174 926.96073 Loop time of 0.00519991 on 1 procs for 1 steps with 80 atoms 192.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -342.399793878 -342.399793878 -342.399796979 Force two-norm initial, final = 0.112878 0.015071 Force max component initial, final = 0.0791043 0.00565109 Final line search alpha, max atom move = 0.0126415 7.14385e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00508 | 0.00508 | 0.00508 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.559e-05 | | | 1.65 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10880 ave 10880 max 10880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10880 Ave neighs/atom = 136 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 = 2 17 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) = 9.113 | 9.113 | 9.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -342.3998 0 -342.3998 -38.596174 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10880 ave 10880 max 10880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10880 Ave neighs/atom = 136 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) = 9.113 | 9.113 | 9.113 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 -342.3998 -342.3998 4.0317671 57.02568 4.0317671 -38.596174 -38.596174 1.577093 -118.94271 1.577093 2.4689008 2.1391005e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1905 ave 1905 max 1905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10880 ave 10880 max 10880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10880 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 80 -342.399796978662 eV 2.46890082832257 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00