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 -54.2677 0) to (38.3705 54.2677 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0585 6.18801 5.0823 Created 916 atoms create_atoms CPU = 0.000509977 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0585 6.18801 5.0823 Created 916 atoms create_atoms CPU = 0.000384092 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtTgU6l/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtTgU6l/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 32 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 16 atoms, new total = 1816 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 32 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) = 16.18 | 16.18 | 16.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7642.6956 0 -7642.6956 26213.607 66 0 -7743.1435 0 -7743.1435 -3900.3397 Loop time of 4.70143 on 1 procs for 66 steps with 1816 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7642.69562164 -7743.13657797 -7743.143537 Force two-norm initial, final = 168.698 0.322811 Force max component initial, final = 45.7881 0.0649704 Final line search alpha, max atom move = 1 0.0649704 Iterations, force evaluations = 66 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6821 | 4.6821 | 4.6821 | 0.0 | 99.59 Neigh | 0.0055401 | 0.0055401 | 0.0055401 | 0.0 | 0.12 Comm | 0.008188 | 0.008188 | 0.008188 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005634 | | | 0.12 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9392 ave 9392 max 9392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120800 ave 120800 max 120800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241600 ave 241600 max 241600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241600 Ave neighs/atom = 133.04 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.18 | 16.18 | 16.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -7743.1435 0 -7743.1435 -3900.3397 21165.554 69 0 -7743.2106 0 -7743.2106 -2482.98 21146.825 Loop time of 0.218649 on 1 procs for 3 steps with 1816 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7743.143537 -7743.20946808 -7743.21059616 Force two-norm initial, final = 58.7385 4.03797 Force max component initial, final = 58.2404 4.00889 Final line search alpha, max atom move = 0.000118439 0.000474807 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21741 | 0.21741 | 0.21741 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009587 | | | 0.44 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120932 ave 120932 max 120932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241864 ave 241864 max 241864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241864 Ave neighs/atom = 133.185 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 32 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) = 15.06 | 15.06 | 15.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7743.2106 0 -7743.2106 -2482.98 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120956 ave 120956 max 120956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241912 ave 241912 max 241912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241912 Ave neighs/atom = 133.211 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) = 15.06 | 15.06 | 15.06 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 -7743.2106 -7743.2106 38.293055 108.53543 5.0880765 -2482.98 -2482.98 -303.11792 -7120.9145 -24.907727 2.3543982 864.91363 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120956 ave 120956 max 120956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241912 ave 241912 max 241912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241912 Ave neighs/atom = 133.211 Neighbor list builds = 0 Dangerous builds = 0 1816 -7743.21059615626 eV 2.35439819531963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05