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 -47.2348 0) to (16.6986 47.2348 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.87588 6.94569 5.72756 Created 274 atoms create_atoms CPU = 0.000246048 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.87588 6.94569 5.72756 Created 274 atoms create_atoms CPU = 0.000159979 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQGMsCB/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQGMsCB/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 = 5 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 8 atoms, new total = 540 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 = 5 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) = 11.22 | 11.22 | 11.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1791.8254 0 -1791.8254 4335.619 53 0 -1805.4012 0 -1805.4012 -3273.8718 Loop time of 0.894568 on 1 procs for 53 steps with 540 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1791.82542186 -1805.3997812 -1805.40122421 Force two-norm initial, final = 23.9731 0.10843 Force max component initial, final = 10.0133 0.0167777 Final line search alpha, max atom move = 1 0.0167777 Iterations, force evaluations = 53 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88953 | 0.88953 | 0.88953 | 0.0 | 99.44 Neigh | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.15 Comm | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001589 | | | 0.18 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21532 ave 21532 max 21532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43064 ave 43064 max 43064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43064 Ave neighs/atom = 79.7481 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1805.4012 0 -1805.4012 -3273.8718 9035.2662 56 0 -1805.434 0 -1805.434 -401.5297 9001.3897 Loop time of 0.05165 on 1 procs for 3 steps with 540 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1805.40122421 -1805.43357475 -1805.43397516 Force two-norm initial, final = 24.838 1.13883 Force max component initial, final = 19.4226 1.08375 Final line search alpha, max atom move = 0.000545663 0.000591361 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05121 | 0.05121 | 0.05121 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003407 | | | 0.66 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42560 ave 42560 max 42560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42560 Ave neighs/atom = 78.8148 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 = 5 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) = 10.11 | 10.11 | 10.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1805.434 0 -1805.434 -401.5297 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21564 ave 21564 max 21564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43128 ave 43128 max 43128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43128 Ave neighs/atom = 79.8667 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) = 10.11 | 10.11 | 10.11 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 -1805.434 -1805.434 16.675941 94.469502 5.7138335 -401.5297 -401.5297 192.63705 -1456.0222 58.796007 2.6330207 344.49346 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21564 ave 21564 max 21564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43128 ave 43128 max 43128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43128 Ave neighs/atom = 79.8667 Neighbor list builds = 0 Dangerous builds = 0 540 -1805.43397516053 eV 2.63302073110949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01