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 -45.8246 0) to (7.0148 45.8246 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0148 5.72756 6.61362 Created 198 atoms create_atoms CPU = 0.000257969 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0148 5.72756 6.61362 Created 198 atoms create_atoms CPU = 8.98838e-05 secs 198 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 27 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 12 atoms, new total = 384 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 27 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1290.2349 0 -1290.2349 -68.340704 1 0 -1290.2358 0 -1290.2358 -69.350124 Loop time of 0.0124838 on 1 procs for 1 steps with 384 atoms 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1290.23489422 -1290.23489422 -1290.23578407 Force two-norm initial, final = 0.153158 0.0474993 Force max component initial, final = 0.0374997 0.0119802 Final line search alpha, max atom move = 1 0.0119802 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012385 | 0.012385 | 0.012385 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.078e-05 | | | 0.41 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29952 ave 29952 max 29952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29952 Ave neighs/atom = 78 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1290.2358 0 -1290.2358 -69.350124 6377.8504 2 0 -1290.2358 0 -1290.2358 -29.061825 6377.5246 Loop time of 0.00876117 on 1 procs for 1 steps with 384 atoms 114.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1290.23578407 -1290.23578407 -1290.23578892 Force two-norm initial, final = 0.262076 0.0498271 Force max component initial, final = 0.193236 0.0148546 Final line search alpha, max atom move = 0.00517502 7.68729e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0086169 | 0.0086169 | 0.0086169 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001113 | | | 1.27 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29952 ave 29952 max 29952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29952 Ave neighs/atom = 78 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 27 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) = 9.716 | 9.716 | 9.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1290.2358 0 -1290.2358 -29.061825 Loop time of 1.19209e-06 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29952 ave 29952 max 29952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29952 Ave neighs/atom = 78 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) = 9.716 | 9.716 | 9.716 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 -1290.2358 -1290.2358 7.0146359 91.649114 9.9201616 -29.061825 -29.061825 3.7317231 -90.082964 -0.83423431 2.8633993 0.00061570939 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14976 ave 14976 max 14976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29952 ave 29952 max 29952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29952 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 384 -1290.2357889208 eV 2.86339927383762 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00