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 -44.3367 0) to (9.04937 44.3367 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42962 5.91102 6.60872 Created 242 atoms create_atoms CPU = 0.000264883 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42962 5.91102 6.60872 Created 242 atoms create_atoms CPU = 0.000114918 secs 242 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 = 3 25 3 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 10 atoms, new total = 474 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 = 3 25 3 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) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1573.7296 0 -1573.7296 3639.3306 70 0 -1587.2993 0 -1587.2993 -5334.126 Loop time of 1.046 on 1 procs for 70 steps with 474 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1573.72960428 -1587.29796203 -1587.29930424 Force two-norm initial, final = 20.0271 0.111107 Force max component initial, final = 6.70498 0.0275841 Final line search alpha, max atom move = 1 0.0275841 Iterations, force evaluations = 70 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0398 | 1.0398 | 1.0398 | 0.0 | 99.41 Neigh | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.16 Comm | 0.0025761 | 0.0025761 | 0.0025761 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001922 | | | 0.18 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977 ave 2977 max 2977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20162 ave 20162 max 20162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40324 ave 40324 max 40324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40324 Ave neighs/atom = 85.0717 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) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -1587.2993 0 -1587.2993 -5334.126 7954.6369 75 0 -1587.3755 0 -1587.3755 -901.52862 7908.8381 Loop time of 0.0720611 on 1 procs for 5 steps with 474 atoms 111.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.29930424 -1587.3747985 -1587.37546115 Force two-norm initial, final = 35.4123 0.15011 Force max component initial, final = 28.2065 0.0378283 Final line search alpha, max atom move = 0.000513378 1.94202e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071357 | 0.071357 | 0.071357 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005512 | | | 0.76 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20204 ave 20204 max 20204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40408 ave 40408 max 40408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40408 Ave neighs/atom = 85.2489 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 = 3 25 3 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) = 9.992 | 9.992 | 9.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1587.3755 0 -1587.3755 -901.52862 Loop time of 9.53674e-07 on 1 procs for 0 steps with 474 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: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20224 ave 20224 max 20224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40448 ave 40448 max 40448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40448 Ave neighs/atom = 85.3333 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) = 9.992 | 9.992 | 9.992 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 -1587.3755 -1587.3755 9.0346065 88.673412 9.8721109 -901.52862 -901.52862 -2.8550103 -2703.2896 1.5587065 2.4602643 418.17575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 474 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: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20224 ave 20224 max 20224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40448 ave 40448 max 40448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40448 Ave neighs/atom = 85.3333 Neighbor list builds = 0 Dangerous builds = 0 474 -1587.37546115407 eV 2.46026429274316 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01