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_Al__SM_811588957187_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 = 0.000184059 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 = 8.98838e-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) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1564.9395 0 -1564.9395 9800.621 82 0 -1585.4028 0 -1585.4028 -2595.7925 Loop time of 0.745228 on 1 procs for 82 steps with 474 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1564.93949206 -1585.40149972 -1585.40278934 Force two-norm initial, final = 44.8657 0.135595 Force max component initial, final = 16.2754 0.0287833 Final line search alpha, max atom move = 1 0.0287833 Iterations, force evaluations = 82 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73851 | 0.73851 | 0.73851 | 0.0 | 99.10 Neigh | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.20 Comm | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002251 | | | 0.30 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: 18682 ave 18682 max 18682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37364 ave 37364 max 37364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37364 Ave neighs/atom = 78.827 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -1585.4028 0 -1585.4028 -2595.7925 7972.3361 85 0 -1585.421 0 -1585.421 -429.11229 7949.3829 Loop time of 0.0268259 on 1 procs for 3 steps with 474 atoms 111.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.40278934 -1585.42089564 -1585.4209509 Force two-norm initial, final = 17.623 0.149609 Force max component initial, final = 13.0984 0.0349538 Final line search alpha, max atom move = 0.00217268 7.59435e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026399 | 0.026399 | 0.026399 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003324 | | | 1.24 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18574 ave 18574 max 18574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37148 ave 37148 max 37148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37148 Ave neighs/atom = 78.3713 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) = 9.952 | 9.952 | 9.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1585.421 0 -1585.421 -429.11229 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: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18606 ave 18606 max 18606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37212 ave 37212 max 37212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37212 Ave neighs/atom = 78.5063 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) = 9.952 | 9.952 | 9.952 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 -1585.421 -1585.421 9.040824 88.73913 9.908553 -429.11229 -429.11229 2.6394043 -1282.9983 -6.9779824 2.5318962 294.5078 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18606 ave 18606 max 18606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37212 ave 37212 max 37212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37212 Ave neighs/atom = 78.5063 Neighbor list builds = 0 Dangerous builds = 0 474 -1585.42095089838 eV 2.53189624421525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00