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 -66.2563 0) to (46.8474 66.2563 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99215 6.42746 5.72332 Created 1080 atoms create_atoms CPU = 0.00075388 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99215 6.42746 5.72332 Created 1080 atoms create_atoms CPU = 0.000598907 secs 1080 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 = 14 38 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 32 atoms, new total = 2128 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 = 14 38 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) = 14.99 | 14.99 | 14.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7091.5247 0 -7091.5247 3130.7706 68 0 -7137.9177 0 -7137.9177 -4142.5316 Loop time of 4.25594 on 1 procs for 68 steps with 2128 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 = -7091.52471354 -7137.91145951 -7137.9176541 Force two-norm initial, final = 33.5824 0.217747 Force max component initial, final = 7.7029 0.0141874 Final line search alpha, max atom move = 1 0.0141874 Iterations, force evaluations = 68 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2368 | 4.2368 | 4.2368 | 0.0 | 99.55 Neigh | 0.0056911 | 0.0056911 | 0.0056911 | 0.0 | 0.13 Comm | 0.0075326 | 0.0075326 | 0.0075326 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005945 | | | 0.14 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617 ave 8617 max 8617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90952 ave 90952 max 90952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181904 ave 181904 max 181904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181904 Ave neighs/atom = 85.4812 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.99 | 14.99 | 14.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -7137.9177 0 -7137.9177 -4142.5316 35529.639 71 0 -7138.0415 0 -7138.0415 -1353.7067 35402.466 Loop time of 0.235668 on 1 procs for 3 steps with 2128 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7137.9176541 -7138.04146769 -7138.04147794 Force two-norm initial, final = 97.8281 0.530656 Force max component initial, final = 69.7773 0.475104 Final line search alpha, max atom move = 0.00838454 0.00398353 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2342 | 0.2342 | 0.2342 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001128 | | | 0.48 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8575 ave 8575 max 8575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91256 ave 91256 max 91256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182512 ave 182512 max 182512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182512 Ave neighs/atom = 85.7669 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 = 14 38 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7138.0415 0 -7138.0415 -1353.7067 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8575 ave 8575 max 8575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91288 ave 91288 max 91288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182576 ave 182576 max 182576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182576 Ave neighs/atom = 85.797 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) = 13.87 | 13.87 | 13.87 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 -7138.0415 -7138.0415 46.765514 132.51257 5.7128224 -1353.7067 -1353.7067 1.7932508 -4084.3752 21.461911 2.613442 1349.2878 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8575 ave 8575 max 8575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91288 ave 91288 max 91288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182576 ave 182576 max 182576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182576 Ave neighs/atom = 85.797 Neighbor list builds = 0 Dangerous builds = 0 2128 -7138.04147793765 eV 2.6134419914424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04