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 -61.1124 0) to (43.2101 61.1124 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.82265 6.9685 5.72332 Created 916 atoms create_atoms CPU = 0.00078392 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82265 6.9685 5.72332 Created 916 atoms create_atoms CPU = 0.000643015 secs 916 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 = 13 35 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 16 atoms, new total = 1816 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 = 13 35 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) = 14.32 | 14.32 | 14.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6048.4737 0 -6048.4737 4897.1145 40 0 -6090.3256 0 -6090.3256 -1346.655 Loop time of 2.03056 on 1 procs for 40 steps with 1816 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6048.47369599 -6090.32082362 -6090.32560495 Force two-norm initial, final = 36.7452 0.195438 Force max component initial, final = 7.83726 0.0253542 Final line search alpha, max atom move = 1 0.0253542 Iterations, force evaluations = 40 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0194 | 2.0194 | 2.0194 | 0.0 | 99.45 Neigh | 0.004353 | 0.004353 | 0.004353 | 0.0 | 0.21 Comm | 0.0038218 | 0.0038218 | 0.0038218 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002955 | | | 0.15 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77636 ave 77636 max 77636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155272 ave 155272 max 155272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155272 Ave neighs/atom = 85.5022 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.32 | 14.32 | 14.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -6090.3256 0 -6090.3256 -1346.655 30226.863 42 0 -6090.3557 0 -6090.3557 169.94553 30168.404 Loop time of 0.132762 on 1 procs for 2 steps with 1816 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6090.32560495 -6090.35295574 -6090.35573484 Force two-norm initial, final = 41.7665 5.29201 Force max component initial, final = 36.3305 4.96346 Final line search alpha, max atom move = 0.000119333 0.000592305 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13195 | 0.13195 | 0.13195 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006235 | | | 0.47 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7592 ave 7592 max 7592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77800 ave 77800 max 77800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155600 ave 155600 max 155600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155600 Ave neighs/atom = 85.6828 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 = 13 35 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) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6090.3557 0 -6090.3557 169.94553 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7592 ave 7592 max 7592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77812 ave 77812 max 77812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155624 ave 155624 max 155624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155624 Ave neighs/atom = 85.696 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) = 13.19 | 13.19 | 13.19 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 -6090.3557 -6090.3557 43.141756 122.2248 5.7213059 169.94553 169.94553 96.723566 149.60737 263.50565 2.5381011 938.36775 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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 | | 2.146e-06 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7592 ave 7592 max 7592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77812 ave 77812 max 77812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155624 ave 155624 max 155624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155624 Ave neighs/atom = 85.696 Neighbor list builds = 0 Dangerous builds = 0 1816 -6090.35573484325 eV 2.53810113981629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02