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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -71.4883 0) to (41.2715 71.4883 7.00961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34946 6.41525 7.00961 Created 1251 atoms create_atoms CPU = 0.000773191 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.34946 6.41525 7.00961 Created 1251 atoms create_atoms CPU = 0.000690937 secs 1251 atoms in group lower Displacing atoms ... 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 41 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 31 atoms, new total = 2471 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 41 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) = 16.57 | 16.57 | 16.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8237.5033 0 -8237.5033 1728.3367 97 0 -8281.6114 0 -8281.6114 -4445.0663 Loop time of 7.18822 on 1 procs for 97 steps with 2471 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 = -8237.50329077 -8281.60506314 -8281.61136558 Force two-norm initial, final = 31.8797 0.233436 Force max component initial, final = 5.781 0.0663957 Final line search alpha, max atom move = 0.98632 0.0654874 Iterations, force evaluations = 97 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1481 | 7.1481 | 7.1481 | 0.0 | 99.44 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.29 Comm | 0.0099061 | 0.0099061 | 0.0099061 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009616 | | | 0.13 Nlocal: 2471 ave 2471 max 2471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8449 ave 8449 max 8449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105737 ave 105737 max 105737 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211474 ave 211474 max 211474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211474 Ave neighs/atom = 85.5824 Neighbor list builds = 3 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -8281.6114 0 -8281.6114 -4445.0663 41362.678 100 0 -8281.8465 0 -8281.8465 -901.38761 41173.753 Loop time of 0.191301 on 1 procs for 3 steps with 2471 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 = -8281.61136558 -8281.83994725 -8281.84646806 Force two-norm initial, final = 144.848 2.85183 Force max component initial, final = 106.144 2.28203 Final line search alpha, max atom move = 5.1043e-05 0.000116481 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19014 | 0.19014 | 0.19014 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008936 | | | 0.47 Nlocal: 2471 ave 2471 max 2471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8446 ave 8446 max 8446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105743 ave 105743 max 105743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211486 ave 211486 max 211486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211486 Ave neighs/atom = 85.5872 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 41 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) = 15.45 | 15.45 | 15.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8281.8465 0 -8281.8465 -901.38761 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2471 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: 2471 ave 2471 max 2471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105781 ave 105781 max 105781 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211562 ave 211562 max 211562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211562 Ave neighs/atom = 85.618 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) = 15.45 | 15.45 | 15.45 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 -8281.8465 -8281.8465 41.183445 142.97662 6.9925043 -901.38761 -901.38761 88.610174 -2727.1878 -65.5852 2.440816 1619.664 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2471 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: 2471 ave 2471 max 2471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105781 ave 105781 max 105781 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211562 ave 211562 max 211562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211562 Ave neighs/atom = 85.618 Neighbor list builds = 0 Dangerous builds = 0 2471 -8281.84646806048 eV 2.44081596389379 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07