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 -36.2985 0) to (25.6644 36.2985 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.529 5.69332 5.0823 Created 410 atoms create_atoms CPU = 0.000334024 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.529 5.69332 5.0823 Created 410 atoms create_atoms CPU = 0.000194073 secs 410 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUhlf1c/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUhlf1c/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 = 8 21 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 12 atoms, new total = 808 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 = 8 21 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) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3367.7549 0 -3367.7549 38097.508 44 0 -3435.2532 0 -3435.2532 -7279.1063 Loop time of 1.41949 on 1 procs for 44 steps with 808 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3367.7549268 -3435.25057227 -3435.25321859 Force two-norm initial, final = 136.732 0.214558 Force max component initial, final = 32.1298 0.0712717 Final line search alpha, max atom move = 1 0.0712717 Iterations, force evaluations = 44 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002892 | 0.002892 | 0.002892 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001894 | | | 0.13 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4790 ave 4790 max 4790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53198 ave 53198 max 53198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106396 ave 106396 max 106396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106396 Ave neighs/atom = 131.678 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.66 | 12.66 | 12.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3435.2532 0 -3435.2532 -7279.1063 9469.1107 50 0 -3435.3785 0 -3435.3785 -871.55332 9430.9898 Loop time of 0.145116 on 1 procs for 6 steps with 808 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3435.25321859 -3435.37836652 -3435.37853448 Force two-norm initial, final = 60.01 0.404587 Force max component initial, final = 54.5886 0.267181 Final line search alpha, max atom move = 0.000412331 0.000110167 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14394 | 0.14394 | 0.14394 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009429 | | | 0.65 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53284 ave 53284 max 53284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106568 ave 106568 max 106568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106568 Ave neighs/atom = 131.891 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 = 8 21 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) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3435.3785 0 -3435.3785 -871.55332 Loop time of 1.19209e-06 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53300 ave 53300 max 53300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106600 ave 106600 max 106600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106600 Ave neighs/atom = 131.931 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) = 11.53 | 11.53 | 11.53 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 -3435.3785 -3435.3785 25.534676 72.596958 5.0875477 -871.55332 -871.55332 -16.45735 -2643.6392 45.436619 2.3119415 367.88489 Loop time of 2.14577e-06 on 1 procs for 0 steps with 808 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 | | 2.146e-06 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4769 ave 4769 max 4769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53300 ave 53300 max 53300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106600 ave 106600 max 106600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106600 Ave neighs/atom = 131.931 Neighbor list builds = 0 Dangerous builds = 0 808 -3435.37853447955 eV 2.31194146891003 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01