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 (23.6154 47.2348 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55655 5.55655 4.05 Created 274 atoms create_atoms CPU = 0.000180006 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55655 5.55655 4.05 Created 274 atoms create_atoms CPU = 8.60691e-05 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhxZ2HL/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhxZ2HL/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 = 7 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 = 7 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) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1792.4955 0 -1792.4955 3999.6724 48 0 -1803.7 0 -1803.7 -1772.3041 Loop time of 0.778402 on 1 procs for 48 steps with 540 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1792.49552691 -1803.69849827 -1803.69995971 Force two-norm initial, final = 16.4188 0.10844 Force max component initial, final = 6.38101 0.0227996 Final line search alpha, max atom move = 1 0.0227996 Iterations, force evaluations = 48 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77371 | 0.77371 | 0.77371 | 0.0 | 99.40 Neigh | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.16 Comm | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001405 | | | 0.18 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21348 ave 21348 max 21348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42696 ave 42696 max 42696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42696 Ave neighs/atom = 79.0667 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1803.7 0 -1803.7 -1772.3041 9035.2662 51 0 -1803.7196 0 -1803.7196 402.01125 9009.6794 Loop time of 0.0534282 on 1 procs for 3 steps with 540 atoms 112.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1803.69995971 -1803.71956029 -1803.71959536 Force two-norm initial, final = 19.4351 0.115617 Force max component initial, final = 14.3543 0.0298402 Final line search alpha, max atom move = 0.00323573 9.65549e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052928 | 0.052928 | 0.052928 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003741 | | | 0.70 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3886 ave 3886 max 3886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21192 ave 21192 max 21192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42384 ave 42384 max 42384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42384 Ave neighs/atom = 78.4889 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 = 7 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) = 9.973 | 9.973 | 9.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1803.7196 0 -1803.7196 402.01125 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: 3894 ave 3894 max 3894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21480 ave 21480 max 21480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42960 ave 42960 max 42960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42960 Ave neighs/atom = 79.5556 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) = 9.973 | 9.973 | 9.973 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 -1803.7196 -1803.7196 23.57715 94.469502 4.0450734 402.01125 402.01125 1.8361186 1209.4976 -5.2999829 2.5102368 376.21266 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: 3894 ave 3894 max 3894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21480 ave 21480 max 21480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42960 ave 42960 max 42960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42960 Ave neighs/atom = 79.5556 Neighbor list builds = 0 Dangerous builds = 0 540 -1803.71959536475 eV 2.51023679123318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00