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 -52.498 0) to (30.3074 52.498 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.49445 6.24928 7.0148 Created 674 atoms create_atoms CPU = 0.000365973 secs 674 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.49445 6.24928 7.0148 Created 674 atoms create_atoms CPU = 0.000225067 secs 674 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 = 9 30 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 20 atoms, new total = 1328 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 = 9 30 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4404.2125 0 -4404.2125 7252.179 96 0 -4444.1416 0 -4444.1416 -2980.6126 Loop time of 2.39935 on 1 procs for 96 steps with 1328 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4404.21247844 -4444.13754346 -4444.1415694 Force two-norm initial, final = 59.5456 0.240933 Force max component initial, final = 13.4742 0.0367939 Final line search alpha, max atom move = 1 0.0367939 Iterations, force evaluations = 96 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3809 | 2.3809 | 2.3809 | 0.0 | 99.23 Neigh | 0.0070801 | 0.0070801 | 0.0070801 | 0.0 | 0.30 Comm | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005396 | | | 0.22 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5185 ave 5185 max 5185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103822 ave 103822 max 103822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103822 Ave neighs/atom = 78.1792 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -4444.1416 0 -4444.1416 -2980.6126 22322.226 99 0 -4444.2006 0 -4444.2006 -681.58784 22254.328 Loop time of 0.0844011 on 1 procs for 3 steps with 1328 atoms 106.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4444.1415694 -4444.20052162 -4444.20063869 Force two-norm initial, final = 53.8987 0.262086 Force max component initial, final = 41.7675 0.0544291 Final line search alpha, max atom move = 0.000798627 4.34686e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083534 | 0.083534 | 0.083534 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006828 | | | 0.81 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5166 ave 5166 max 5166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51814 ave 51814 max 51814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103628 ave 103628 max 103628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103628 Ave neighs/atom = 78.0331 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 = 9 30 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) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4444.2006 0 -4444.2006 -681.58784 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5213 ave 5213 max 5213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52375 ave 52375 max 52375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104750 ave 104750 max 104750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104750 Ave neighs/atom = 78.878 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) = 12.13 | 12.13 | 12.13 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 -4444.2006 -4444.2006 30.270182 104.99607 7.0020693 -681.58784 -681.58784 -3.9137492 -2041.255 0.40526259 2.5898706 991.73816 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5213 ave 5213 max 5213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52375 ave 52375 max 52375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104750 ave 104750 max 104750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104750 Ave neighs/atom = 78.878 Neighbor list builds = 0 Dangerous builds = 0 1328 -4444.20063868507 eV 2.58987055889447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02