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 -44.3696 0) to (9.05607 44.3696 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43364 5.9154 6.61362 Created 242 atoms create_atoms CPU = 0.000178814 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43364 5.9154 6.61362 Created 242 atoms create_atoms CPU = 7.70092e-05 secs 242 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 = 3 26 3 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 10 atoms, new total = 474 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 = 3 26 3 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) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1567.5053 0 -1567.5053 8775.678 89 0 -1585.401 0 -1585.401 -2614.2406 Loop time of 0.826445 on 1 procs for 89 steps with 474 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1567.50531638 -1585.39984042 -1585.40098869 Force two-norm initial, final = 41.5339 0.13639 Force max component initial, final = 15.7855 0.0338732 Final line search alpha, max atom move = 1 0.0338732 Iterations, force evaluations = 89 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81975 | 0.81975 | 0.81975 | 0.0 | 99.19 Neigh | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.14 Comm | 0.0031888 | 0.0031888 | 0.0031888 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002361 | | | 0.29 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18716 ave 18716 max 18716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37432 ave 37432 max 37432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37432 Ave neighs/atom = 78.9705 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -1585.401 0 -1585.401 -2614.2406 7972.3361 92 0 -1585.4219 0 -1585.4219 -283.56303 7947.6436 Loop time of 0.032537 on 1 procs for 3 steps with 474 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.40098869 -1585.42184279 -1585.42186693 Force two-norm initial, final = 18.9513 0.151232 Force max component initial, final = 13.5737 0.0486156 Final line search alpha, max atom move = 0.0037242 0.000181054 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032044 | 0.032044 | 0.032044 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003853 | | | 1.18 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18580 ave 18580 max 18580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37160 ave 37160 max 37160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37160 Ave neighs/atom = 78.3966 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 = 3 26 3 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) = 9.964 | 9.964 | 9.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1585.4219 0 -1585.4219 -283.56303 Loop time of 1.19209e-06 on 1 procs for 0 steps with 474 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: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18642 ave 18642 max 18642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37284 ave 37284 max 37284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37284 Ave neighs/atom = 78.6582 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) = 9.964 | 9.964 | 9.964 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 -1585.4219 -1585.4219 9.0408902 88.73913 9.9063124 -283.56303 -283.56303 5.2189175 -846.12147 -9.7865446 2.529038 314.76259 Loop time of 9.53674e-07 on 1 procs for 0 steps with 474 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: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18642 ave 18642 max 18642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37284 ave 37284 max 37284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37284 Ave neighs/atom = 78.6582 Neighbor list builds = 0 Dangerous builds = 0 474 -1585.42186692653 eV 2.52903802579934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00