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 -36.9205 0) to (31.971 36.9205 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73838 5.67952 6.27002 Created 630 atoms create_atoms CPU = 0.000455141 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73838 5.67952 6.27002 Created 629 atoms create_atoms CPU = 0.000312805 secs 629 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHsGdd4/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHsGdd4/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 = 10 22 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 25 atoms, new total = 1234 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 = 10 22 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) = 13.86 | 13.86 | 13.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4307.9661 0 -4307.9661 8197.9672 70 0 -4345.7758 0 -4345.7758 -7134.0978 Loop time of 3.44593 on 1 procs for 70 steps with 1234 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4307.96612298 -4345.7721438 -4345.77580307 Force two-norm initial, final = 52.3295 0.185848 Force max component initial, final = 10.2748 0.0459957 Final line search alpha, max atom move = 1 0.0459957 Iterations, force evaluations = 70 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4323 | 3.4323 | 3.4323 | 0.0 | 99.60 Neigh | 0.004844 | 0.004844 | 0.004844 | 0.0 | 0.14 Comm | 0.0050747 | 0.0050747 | 0.0050747 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003746 | | | 0.11 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81007 ave 81007 max 81007 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162014 ave 162014 max 162014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162014 Ave neighs/atom = 131.292 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4345.7758 0 -4345.7758 -7134.0978 14802.085 74 0 -4345.9117 0 -4345.9117 -1651.1034 14742.255 Loop time of 0.203972 on 1 procs for 4 steps with 1234 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4345.77580307 -4345.91054084 -4345.91172508 Force two-norm initial, final = 86.4767 0.234287 Force max component initial, final = 74.1597 0.0549304 Final line search alpha, max atom move = 0.000190566 1.04679e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2029 | 0.2029 | 0.2029 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008271 | | | 0.41 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81026 ave 81026 max 81026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162052 ave 162052 max 162052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162052 Ave neighs/atom = 131.323 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 = 10 22 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) = 12.74 | 12.74 | 12.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4345.9117 0 -4345.9117 -1651.1034 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81064 ave 81064 max 81064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162128 ave 162128 max 162128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162128 Ave neighs/atom = 131.384 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) = 12.74 | 12.74 | 12.74 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 -4345.9117 -4345.9117 31.939587 73.841043 6.2508171 -1651.1034 -1651.1034 -3.4423514 -4950.1489 0.28108559 2.2860781 898.87549 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81064 ave 81064 max 81064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162128 ave 162128 max 162128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162128 Ave neighs/atom = 131.384 Neighbor list builds = 0 Dangerous builds = 0 1234 -4345.9117250803 eV 2.28607814919806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03