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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -53.6936 0) to (32.878 53.6936 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97781 6.10108 6.60872 Created 1074 atoms create_atoms CPU = 0.000481844 secs 1074 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97781 6.10108 6.60872 Created 1074 atoms create_atoms CPU = 0.000337839 secs 1074 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 31 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 36 atoms, new total = 2112 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 31 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) = 14.46 | 14.46 | 14.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7074.1549 0 -7074.1549 2680.0667 44 0 -7090.637 0 -7090.637 882.0765 Loop time of 2.91745 on 1 procs for 44 steps with 2112 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7074.15492505 -7090.63250888 -7090.63699979 Force two-norm initial, final = 17.8358 0.172727 Force max component initial, final = 2.90356 0.0140576 Final line search alpha, max atom move = 1 0.0140576 Iterations, force evaluations = 44 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9102 | 2.9102 | 2.9102 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034654 | 0.0034654 | 0.0034654 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003764 | | | 0.13 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91068 ave 91068 max 91068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182136 ave 182136 max 182136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182136 Ave neighs/atom = 86.2386 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.46 | 14.46 | 14.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -7090.637 0 -7090.637 882.0765 34999.846 46 0 -7090.6505 0 -7090.6505 391.79059 35021.594 Loop time of 0.197057 on 1 procs for 2 steps with 2112 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7090.63699979 -7090.64678386 -7090.65052674 Force two-norm initial, final = 23.0334 0.175384 Force max component initial, final = 22.9942 0.0247626 Final line search alpha, max atom move = 9.08882e-05 2.25063e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19606 | 0.19606 | 0.19606 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000797 | | | 0.40 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91056 ave 91056 max 91056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182112 ave 182112 max 182112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182112 Ave neighs/atom = 86.2273 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 31 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) = 13.33 | 13.33 | 13.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7090.6505 0 -7090.6505 391.79059 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91056 ave 91056 max 91056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182112 ave 182112 max 182112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182112 Ave neighs/atom = 86.2273 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) = 13.33 | 13.33 | 13.33 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 -7090.6505 -7090.6505 32.917829 107.38713 9.9072358 391.79059 391.79059 1.1342199 1174.027 0.21052453 2.5950894 844.00476 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91056 ave 91056 max 91056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182112 ave 182112 max 182112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182112 Ave neighs/atom = 86.2273 Neighbor list builds = 0 Dangerous builds = 0 2112 -7090.65052673767 eV 2.59508939866157 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03