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 -50.0627 0) to (23.5979 50.0627 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.94055 6.87079 5.72332 Created 412 atoms create_atoms CPU = 0.000422001 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.94055 6.87079 5.72332 Created 412 atoms create_atoms CPU = 0.000272036 secs 412 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 = 7 29 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 = 808 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 = 7 29 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) = 11.83 | 11.83 | 11.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2688.0339 0 -2688.0339 3908.9486 70 0 -2707.971 0 -2707.971 -4423.6926 Loop time of 1.70834 on 1 procs for 70 steps with 808 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 = -2688.03390767 -2707.96880349 -2707.97104651 Force two-norm initial, final = 20.1839 0.143979 Force max component initial, final = 5.94602 0.0196888 Final line search alpha, max atom move = 1 0.0196888 Iterations, force evaluations = 70 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 99.50 Neigh | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.11 Comm | 0.0039244 | 0.0039244 | 0.0039244 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002729 | | | 0.16 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34468 ave 34468 max 34468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68936 ave 68936 max 68936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68936 Ave neighs/atom = 85.3168 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) = 11.83 | 11.83 | 11.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2707.971 0 -2707.971 -4423.6926 13522.742 75 0 -2708.0567 0 -2708.0567 -988.06098 13462.852 Loop time of 0.10652 on 1 procs for 5 steps with 808 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2707.97104651 -2708.0566013 -2708.05666574 Force two-norm initial, final = 47.064 0.191858 Force max component initial, final = 40.01 0.091381 Final line search alpha, max atom move = 0.000819058 7.48463e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10562 | 0.10562 | 0.10562 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006828 | | | 0.64 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34576 ave 34576 max 34576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69152 ave 69152 max 69152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69152 Ave neighs/atom = 85.5842 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 = 7 29 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) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2708.0567 0 -2708.0567 -988.06098 Loop time of 1.19209e-06 on 1 procs for 0 steps with 808 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 | | 1.192e-06 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4379 ave 4379 max 4379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34604 ave 34604 max 34604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69208 ave 69208 max 69208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69208 Ave neighs/atom = 85.6535 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) = 10.7 | 10.7 | 10.7 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 -2708.0567 -2708.0567 23.504477 100.12533 5.7206121 -988.06098 -988.06098 -10.831961 -2955.176 1.8250099 2.6824308 654.05217 Loop time of 1.19209e-06 on 1 procs for 0 steps with 808 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 | | 1.192e-06 | | |100.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4379 ave 4379 max 4379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34604 ave 34604 max 34604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69208 ave 69208 max 69208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69208 Ave neighs/atom = 85.6535 Neighbor list builds = 0 Dangerous builds = 0 808 -2708.05666573924 eV 2.68243084814248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01