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 -57.8068 0) to (40.8727 57.8068 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4114 5.10024 5.72332 Created 820 atoms create_atoms CPU = 0.00033617 secs 820 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4114 5.10024 5.72332 Created 820 atoms create_atoms CPU = 0.000218153 secs 820 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 33 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 14 atoms, new total = 1626 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 33 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) = 13.93 | 13.93 | 13.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5384.9037 0 -5384.9037 9993.5099 49 0 -5448.2135 0 -5448.2135 -235.37736 Loop time of 2.2061 on 1 procs for 49 steps with 1626 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 = -5384.90366029 -5448.20865411 -5448.21349696 Force two-norm initial, final = 41.5149 0.203293 Force max component initial, final = 5.46175 0.0403255 Final line search alpha, max atom move = 1 0.0403255 Iterations, force evaluations = 49 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1943 | 2.1943 | 2.1943 | 0.0 | 99.46 Neigh | 0.0048451 | 0.0048451 | 0.0048451 | 0.0 | 0.22 Comm | 0.0037901 | 0.0037901 | 0.0037901 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003184 | | | 0.14 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69540 ave 69540 max 69540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139080 ave 139080 max 139080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139080 Ave neighs/atom = 85.5351 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -5448.2135 0 -5448.2135 -235.37736 27045.19 50 0 -5448.2177 0 -5448.2177 350.93742 27024.958 Loop time of 0.0898831 on 1 procs for 1 steps with 1626 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5448.21349696 -5448.21349696 -5448.21770521 Force two-norm initial, final = 15.8454 0.519171 Force max component initial, final = 11.7061 0.345446 Final line search alpha, max atom move = 8.54256e-05 2.95099e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089389 | 0.089389 | 0.089389 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003638 | | | 0.40 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6369 ave 6369 max 6369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69566 ave 69566 max 69566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139132 ave 139132 max 139132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139132 Ave neighs/atom = 85.567 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 33 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) = 12.8 | 12.8 | 12.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5448.2177 0 -5448.2177 350.93742 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6369 ave 6369 max 6369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69572 ave 69572 max 69572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 85.5744 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) = 12.8 | 12.8 | 12.8 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 -5448.2177 -5448.2177 40.858103 115.61352 5.721082 350.93742 350.93742 19.515705 1053.7683 -20.471756 2.5767863 1012.9644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6369 ave 6369 max 6369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69572 ave 69572 max 69572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139144 ave 139144 max 139144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139144 Ave neighs/atom = 85.5744 Neighbor list builds = 0 Dangerous builds = 0 1626 -5448.21770521496 eV 2.57678625083429 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02