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 -51.8309 0) to (25.9134 51.8309 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68832 5.68832 4.047 Created 329 atoms create_atoms CPU = 0.000197172 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68832 5.68832 4.047 Created 329 atoms create_atoms CPU = 7.89165e-05 secs 329 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 = 8 30 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 7 atoms, new total = 651 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 = 8 30 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) = 11.39 | 11.39 | 11.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2162.601 0 -2162.601 5920.8626 69 0 -2181.3798 0 -2181.3798 -3175.0824 Loop time of 1.10835 on 1 procs for 69 steps with 651 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2162.60101194 -2181.37762074 -2181.37979161 Force two-norm initial, final = 20.7831 0.134516 Force max component initial, final = 6.98844 0.0337911 Final line search alpha, max atom move = 1 0.0337911 Iterations, force evaluations = 69 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 99.33 Neigh | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.18 Comm | 0.0031862 | 0.0031862 | 0.0031862 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002207 | | | 0.20 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27726 ave 27726 max 27726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55452 ave 55452 max 55452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55452 Ave neighs/atom = 85.1797 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2181.3798 0 -2181.3798 -3175.0824 10871.194 73 0 -2181.4377 0 -2181.4377 -175.6693 10829.162 Loop time of 0.0494068 on 1 procs for 4 steps with 651 atoms 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2181.37979161 -2181.43606169 -2181.43771551 Force two-norm initial, final = 34.9055 1.21319 Force max component initial, final = 30.2583 1.04148 Final line search alpha, max atom move = 0.000287918 0.000299862 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048847 | 0.048847 | 0.048847 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004258 | | | 0.86 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55504 ave 55504 max 55504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55504 Ave neighs/atom = 85.2596 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 = 8 30 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) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2181.4377 0 -2181.4377 -175.6693 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55556 ave 55556 max 55556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55556 Ave neighs/atom = 85.3395 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) = 10.26 | 10.26 | 10.26 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 -2181.4377 -2181.4377 25.901994 103.66186 4.0331339 -175.6693 -175.6693 -89.725053 -283.72326 -153.55959 2.5030699 215.42616 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55556 ave 55556 max 55556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55556 Ave neighs/atom = 85.3395 Neighbor list builds = 0 Dangerous builds = 0 651 -2181.43771551441 eV 2.50306994943136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01