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 -69.6829 0) to (34.8394 69.6829 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64963 5.64963 4.05 Created 594 atoms create_atoms CPU = 0.000240803 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64963 5.64963 4.05 Created 594 atoms create_atoms CPU = 0.000141859 secs 594 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 = 10 40 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 12 atoms, new total = 1176 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 = 10 40 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) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3915.1596 0 -3915.1596 5914.9853 90 0 -3941.6662 0 -3941.6662 -1600.5115 Loop time of 1.74054 on 1 procs for 90 steps with 1176 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3915.15960353 -3941.6624452 -3941.66622216 Force two-norm initial, final = 37.0999 0.251885 Force max component initial, final = 11.7031 0.0617701 Final line search alpha, max atom move = 1 0.0617701 Iterations, force evaluations = 90 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065174 | 0.0065174 | 0.0065174 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004501 | | | 0.26 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6943 ave 6943 max 6943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45752 ave 45752 max 45752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91504 ave 91504 max 91504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91504 Ave neighs/atom = 77.8095 Neighbor list builds = 0 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -3941.6662 0 -3941.6662 -1600.5115 19664.444 92 0 -3941.6851 0 -3941.6851 -178.08649 19627.937 Loop time of 0.0457871 on 1 procs for 2 steps with 1176 atoms 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3941.66622216 -3941.68502099 -3941.68509878 Force two-norm initial, final = 28.7241 0.260469 Force max component initial, final = 20.6623 0.0561651 Final line search alpha, max atom move = 0.00135009 7.58277e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04516 | 0.04516 | 0.04516 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004656 | | | 1.02 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46168 ave 46168 max 46168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92336 ave 92336 max 92336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92336 Ave neighs/atom = 78.517 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 = 10 40 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) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3941.6851 0 -3941.6851 -178.08649 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46252 ave 46252 max 46252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92504 ave 92504 max 92504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92504 Ave neighs/atom = 78.6599 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) = 11.3 | 11.3 | 11.3 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 -3941.6851 -3941.6851 34.81012 139.36573 4.0458813 -178.08649 -178.08649 -4.4541122 -533.27539 3.4700473 2.5451669 400.77941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46252 ave 46252 max 46252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92504 ave 92504 max 92504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92504 Ave neighs/atom = 78.6599 Neighbor list builds = 0 Dangerous builds = 0 1176 -3941.68509877762 eV 2.54516685600265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01