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 -46.8515 0) to (33.1261 46.8515 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.42746 6.99215 5.72332 Created 538 atoms create_atoms CPU = 0.000319958 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.42746 6.99215 5.72332 Created 538 atoms create_atoms CPU = 0.000195026 secs 538 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 = 10 27 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 = 1062 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 = 10 27 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) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3532.0766 0 -3532.0766 4556.1099 75 0 -3561.2879 0 -3561.2879 -5373.0205 Loop time of 2.49139 on 1 procs for 75 steps with 1062 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3532.07657704 -3561.28472892 -3561.28785256 Force two-norm initial, final = 23.3896 0.166308 Force max component initial, final = 5.82499 0.0298933 Final line search alpha, max atom move = 1 0.0298933 Iterations, force evaluations = 75 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4766 | 2.4766 | 2.4766 | 0.0 | 99.41 Neigh | 0.0056551 | 0.0056551 | 0.0056551 | 0.0 | 0.23 Comm | 0.0053055 | 0.0053055 | 0.0053055 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003839 | | | 0.15 Nlocal: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45294 ave 45294 max 45294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90588 ave 90588 max 90588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90588 Ave neighs/atom = 85.2994 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3561.2879 0 -3561.2879 -5373.0205 17765.269 79 0 -3561.4322 0 -3561.4322 -1076.6354 17666.932 Loop time of 0.109477 on 1 procs for 4 steps with 1062 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.28785256 -3561.43128294 -3561.43219734 Force two-norm initial, final = 73.8675 2.28608 Force max component initial, final = 56.6486 2.12244 Final line search alpha, max atom move = 0.000274744 0.000583126 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1086 | 0.1086 | 0.1086 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006852 | | | 0.63 Nlocal: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45290 ave 45290 max 45290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90580 ave 90580 max 90580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90580 Ave neighs/atom = 85.2919 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 = 10 27 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) = 11.21 | 11.21 | 11.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3561.4322 0 -3561.4322 -1076.6354 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1062 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: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45344 ave 45344 max 45344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90688 ave 90688 max 90688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90688 Ave neighs/atom = 85.3936 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) = 11.21 | 11.21 | 11.21 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 -3561.4322 -3561.4322 33.012366 93.702908 5.7112532 -1076.6354 -1076.6354 74.84376 -3496.8235 192.0734 2.5414162 671.44068 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1062 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: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45344 ave 45344 max 45344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90688 ave 90688 max 90688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90688 Ave neighs/atom = 85.3936 Neighbor list builds = 0 Dangerous builds = 0 1062 -3561.4321973363 eV 2.54141623808094 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02