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 = 3.62 3.62 3.62 Created orthogonal box = (0 -53.5747 0) to (43.7406 53.5747 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39268 5.13696 5.91144 Created 1759 atoms create_atoms CPU = 0.000512123 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39268 5.13696 5.91144 Created 1759 atoms create_atoms CPU = 0.000411034 secs 1759 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsxr3cV/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsxr3cV/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 = 13 31 3 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 46 atoms, new total = 3472 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 = 13 31 3 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) = 21.03 | 21.03 | 21.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12166.567 0 -12166.567 5689.8472 50 0 -12247.873 0 -12247.873 -6390.2778 Loop time of 6.80219 on 1 procs for 50 steps with 3472 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 = -12166.5671388 -12247.8613847 -12247.8731971 Force two-norm initial, final = 69.7588 0.327994 Force max component initial, final = 11.1039 0.0474333 Final line search alpha, max atom move = 1 0.0474333 Iterations, force evaluations = 50 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.779 | 6.779 | 6.779 | 0.0 | 99.66 Neigh | 0.011106 | 0.011106 | 0.011106 | 0.0 | 0.16 Comm | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006341 | | | 0.09 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9871 ave 9871 max 9871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229602 ave 229602 max 229602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459204 ave 459204 max 459204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459204 Ave neighs/atom = 132.259 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.04 | 21.04 | 21.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -12247.873 0 -12247.873 -6390.2778 41558.433 54 0 -12248.256 0 -12248.256 -500.75275 41378.612 Loop time of 0.535656 on 1 procs for 4 steps with 3472 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12247.8731971 -12248.2523417 -12248.255527 Force two-norm initial, final = 242.083 0.355175 Force max component initial, final = 186.439 0.0283063 Final line search alpha, max atom move = 8.03781e-05 2.27521e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53347 | 0.53347 | 0.53347 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001781 | | | 0.33 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9853 ave 9853 max 9853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229528 ave 229528 max 229528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459056 ave 459056 max 459056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459056 Ave neighs/atom = 132.217 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 = 13 31 3 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) = 19.92 | 19.92 | 19.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12248.256 0 -12248.256 -500.75275 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863 ave 9863 max 9863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229677 ave 229677 max 229677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459354 ave 459354 max 459354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459354 Ave neighs/atom = 132.302 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) = 19.92 | 19.92 | 19.92 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 -12248.256 -12248.256 43.613022 107.14946 8.8546168 -500.75275 -500.75275 -0.59749198 -1500.956 -0.7047524 2.2807346 1685.1721 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9863 ave 9863 max 9863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229677 ave 229677 max 229677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459354 ave 459354 max 459354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459354 Ave neighs/atom = 132.302 Neighbor list builds = 0 Dangerous builds = 0 3472 -12248.2555269974 eV 2.28073460904103 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07