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 5.89642 5.72332 Created 916 atoms create_atoms CPU = 0.000432014 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82265 5.89642 5.72332 Created 916 atoms create_atoms CPU = 0.00029397 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 24 atoms, new total = 1808 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) = 14.3 | 14.3 | 14.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6010.4768 0 -6010.4768 4495.704 52 0 -6063.4829 0 -6063.4829 -4716.9938 Loop time of 2.62842 on 1 procs for 52 steps with 1808 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 = -6010.47682633 -6063.47762649 -6063.48289137 Force two-norm initial, final = 38.1265 0.216574 Force max component initial, final = 6.627 0.0368398 Final line search alpha, max atom move = 1 0.0368398 Iterations, force evaluations = 52 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6146 | 2.6146 | 2.6146 | 0.0 | 99.47 Neigh | 0.005583 | 0.005583 | 0.005583 | 0.0 | 0.21 Comm | 0.0046232 | 0.0046232 | 0.0046232 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003597 | | | 0.14 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77040 ave 77040 max 77040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154080 ave 154080 max 154080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154080 Ave neighs/atom = 85.2212 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.3 | 14.3 | 14.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -6063.4829 0 -6063.4829 -4716.9938 30226.863 56 0 -6063.6508 0 -6063.6508 -1269.772 30092.43 Loop time of 0.217431 on 1 procs for 4 steps with 1808 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6063.48289137 -6063.64978587 -6063.65077185 Force two-norm initial, final = 104.014 0.234988 Force max component initial, final = 79.6502 0.0322904 Final line search alpha, max atom move = 0.000270965 8.74955e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21595 | 0.21595 | 0.21595 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001166 | | | 0.54 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7572 ave 7572 max 7572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77312 ave 77312 max 77312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154624 ave 154624 max 154624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154624 Ave neighs/atom = 85.5221 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) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6063.6508 0 -6063.6508 -1269.772 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7579 ave 7579 max 7579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77396 ave 77396 max 77396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154792 ave 154792 max 154792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154792 Ave neighs/atom = 85.615 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) = 13.18 | 13.18 | 13.18 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 -6063.6508 -6063.6508 43.085805 122.2248 5.7143088 -1269.772 -1269.772 -0.2511832 -3807.4186 -1.6461435 2.484866 1115.4458 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7579 ave 7579 max 7579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77396 ave 77396 max 77396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154792 ave 154792 max 154792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154792 Ave neighs/atom = 85.615 Neighbor list builds = 0 Dangerous builds = 0 1808 -6063.65077184682 eV 2.48486598450833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03