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 -43.779 0) to (14.5917 43.779 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61218 5.61218 4.047 Created 158 atoms create_atoms CPU = 0.000167847 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61218 5.61218 4.047 Created 158 atoms create_atoms CPU = 5.4121e-05 secs 158 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 = 5 25 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 8 atoms, new total = 308 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 = 5 25 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1027.4035 0 -1027.4035 -235.83367 21 0 -1031.4575 0 -1031.4575 -5934.8465 Loop time of 0.194023 on 1 procs for 21 steps with 308 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1027.40348813 -1031.4566381 -1031.45746767 Force two-norm initial, final = 7.71663 0.054755 Force max component initial, final = 2.39622 0.00829682 Final line search alpha, max atom move = 1 0.00829682 Iterations, force evaluations = 21 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1929 | 0.1929 | 0.1929 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000422 | | | 0.22 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13116 ave 13116 max 13116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26232 ave 26232 max 26232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26232 Ave neighs/atom = 85.1688 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1031.4575 0 -1031.4575 -5934.8465 5170.52 26 0 -1031.5228 0 -1031.5228 -683.73571 5135.2358 Loop time of 0.0344889 on 1 procs for 5 steps with 308 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1031.45746767 -1031.52202664 -1031.52284857 Force two-norm initial, final = 26.3911 1.13636 Force max component initial, final = 21.4679 1.07128 Final line search alpha, max atom move = 0.000495923 0.000531271 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034057 | 0.034057 | 0.034057 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000319 | | | 0.92 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26312 ave 26312 max 26312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26312 Ave neighs/atom = 85.4286 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 = 5 25 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) = 9.514 | 9.514 | 9.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1031.5228 0 -1031.5228 -683.73571 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26312 ave 26312 max 26312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26312 Ave neighs/atom = 85.4286 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) = 9.514 | 9.514 | 9.514 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 -1031.5228 -1031.5228 14.5609 87.558081 4.0278745 -683.73571 -683.73571 333.5301 -2497.9912 113.25397 2.4797914 195.3084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26312 ave 26312 max 26312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26312 Ave neighs/atom = 85.4286 Neighbor list builds = 0 Dangerous builds = 0 308 -1031.52284856606 eV 2.47979142123804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00