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_PascuetFernandez_2015_AlU__SM_721930391003_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -74.6823 0) to (37.3391 74.6823 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71069 5.71069 4.05 Created 682 atoms create_atoms CPU = 0.000252008 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71069 5.71069 4.05 Created 682 atoms create_atoms CPU = 0.000144005 secs 682 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 43 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 8 atoms, new total = 1356 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 43 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) = 13.17 | 13.17 | 13.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4497.8263 0 -4497.8263 10307.739 106 0 -4549.1571 0 -4549.1571 -49.864256 Loop time of 2.24563 on 1 procs for 106 steps with 1356 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4497.82625442 -4549.15340412 -4549.15708962 Force two-norm initial, final = 45.7738 0.226246 Force max component initial, final = 12.3152 0.0166639 Final line search alpha, max atom move = 1 0.0166639 Iterations, force evaluations = 106 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2256 | 2.2256 | 2.2256 | 0.0 | 99.11 Neigh | 0.006222 | 0.006222 | 0.006222 | 0.0 | 0.28 Comm | 0.0081732 | 0.0081732 | 0.0081732 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005636 | | | 0.25 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53606 ave 53606 max 53606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107212 ave 107212 max 107212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107212 Ave neighs/atom = 79.0649 Neighbor list builds = 2 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -4549.1571 0 -4549.1571 -49.864256 22587.449 107 0 -4549.1579 0 -4549.1579 202.56759 22580.079 Loop time of 0.0317349 on 1 procs for 1 steps with 1356 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4549.15708962 -4549.15708962 -4549.15787467 Force two-norm initial, final = 5.99099 1.65375 Force max component initial, final = 5.71635 1.55897 Final line search alpha, max atom move = 0.000174937 0.000272722 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031364 | 0.031364 | 0.031364 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002649 | | | 0.83 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7815 ave 7815 max 7815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53560 ave 53560 max 53560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107120 ave 107120 max 107120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107120 Ave neighs/atom = 78.9971 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 43 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) = 12.06 | 12.06 | 12.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4549.1579 0 -4549.1579 202.56759 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7815 ave 7815 max 7815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53584 ave 53584 max 53584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107168 ave 107168 max 107168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107168 Ave neighs/atom = 79.0324 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) = 12.06 | 12.06 | 12.06 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 -4549.1579 -4549.1579 37.329852 149.36468 4.0496852 202.56759 202.56759 -35.700177 532.79408 110.60888 2.5639602 181.72177 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7815 ave 7815 max 7815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53584 ave 53584 max 53584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107168 ave 107168 max 107168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107168 Ave neighs/atom = 79.0324 Neighbor list builds = 0 Dangerous builds = 0 1356 -4549.15787466605 eV 2.56396021893834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02