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 -43.0242 0) to (43.0202 43.0242 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71065 5.71065 4.047 Created 454 atoms create_atoms CPU = 0.000207186 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71065 5.71065 4.047 Created 454 atoms create_atoms CPU = 9.17912e-05 secs 454 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 = 13 25 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 16 atoms, new total = 892 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 = 13 25 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) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2969.1294 0 -2969.1294 1831.599 23 0 -2988.78 0 -2988.78 -7637.9746 Loop time of 0.430692 on 1 procs for 23 steps with 892 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2969.12943449 -2988.77762055 -2988.78003485 Force two-norm initial, final = 19.2423 0.12804 Force max component initial, final = 5.2265 0.0300422 Final line search alpha, max atom move = 1 0.0300422 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42888 | 0.42888 | 0.42888 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008142 | | | 0.19 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5323 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37992 ave 37992 max 37992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75984 ave 75984 max 75984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75984 Ave neighs/atom = 85.1839 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -2988.78 0 -2988.78 -7637.9746 14981.275 29 0 -2989.0554 0 -2989.0554 -1469.1483 14860.895 Loop time of 0.0995538 on 1 procs for 6 steps with 892 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2988.78003485 -2989.05428913 -2989.05536887 Force two-norm initial, final = 92.9556 0.183645 Force max component initial, final = 73.6168 0.0552037 Final line search alpha, max atom move = 0.000316302 1.7461e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098615 | 0.098615 | 0.098615 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007033 | | | 0.71 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5337 ave 5337 max 5337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37834 ave 37834 max 37834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75668 ave 75668 max 75668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75668 Ave neighs/atom = 84.8296 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 = 13 25 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) = 10.72 | 10.72 | 10.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2989.0554 0 -2989.0554 -1469.1483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5337 ave 5337 max 5337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37972 ave 37972 max 37972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75944 ave 75944 max 75944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75944 Ave neighs/atom = 85.139 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) = 10.72 | 10.72 | 10.72 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 -2989.0554 -2989.0554 42.902738 86.048485 4.0254712 -1469.1483 -1469.1483 1.4477678 -4411.7015 2.8087266 2.5316778 207.83906 Loop time of 1.90735e-06 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5337 ave 5337 max 5337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37972 ave 37972 max 37972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75944 ave 75944 max 75944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75944 Ave neighs/atom = 85.139 Neighbor list builds = 0 Dangerous builds = 0 892 -2989.05536887199 eV 2.53167778859499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00