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 -63.7835 0) to (39.0568 63.7835 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29948 6.1722 6.61362 Created 1492 atoms create_atoms CPU = 0.000479937 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29948 6.1722 6.61362 Created 1492 atoms create_atoms CPU = 0.000415087 secs 1492 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 = 12 37 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 32 atoms, new total = 2952 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 = 12 37 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) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9831.1955 0 -9831.1955 4815.8398 35 0 -9890.1735 0 -9890.1735 -1836.5894 Loop time of 1.89979 on 1 procs for 35 steps with 2952 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9831.195469 -9890.16435598 -9890.17348874 Force two-norm initial, final = 64.7937 0.374401 Force max component initial, final = 10.5158 0.077987 Final line search alpha, max atom move = 0.666344 0.0519661 Iterations, force evaluations = 35 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.883 | 1.883 | 1.883 | 0.0 | 99.12 Neigh | 0.009232 | 0.009232 | 0.009232 | 0.0 | 0.49 Comm | 0.0034771 | 0.0034771 | 0.0034771 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004046 | | | 0.21 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7792 ave 7792 max 7792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115752 ave 115752 max 115752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231504 ave 231504 max 231504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231504 Ave neighs/atom = 78.4228 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.52 | 16.52 | 16.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -9890.1735 0 -9890.1735 -1836.5894 49427.111 37 0 -9890.2494 0 -9890.2494 -43.361151 49311.399 Loop time of 0.130139 on 1 procs for 2 steps with 2952 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9890.17348874 -9890.24327656 -9890.24943036 Force two-norm initial, final = 89.8578 5.26276 Force max component initial, final = 73.5127 4.85721 Final line search alpha, max atom move = 4.32077e-05 0.000209869 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12912 | 0.12912 | 0.12912 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008097 | | | 0.62 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115893 ave 115893 max 115893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231786 ave 231786 max 231786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231786 Ave neighs/atom = 78.5183 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 = 12 37 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) = 15.41 | 15.41 | 15.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9890.2494 0 -9890.2494 -43.361151 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7787 ave 7787 max 7787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116154 ave 116154 max 116154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232308 ave 232308 max 232308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232308 Ave neighs/atom = 78.6951 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) = 15.41 | 15.41 | 15.41 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 -9890.2494 -9890.2494 39.022233 127.56699 9.9059672 -43.361151 -43.361151 157.67617 -223.22153 -64.538091 2.5846725 1146.3665 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7787 ave 7787 max 7787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116154 ave 116154 max 116154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232308 ave 232308 max 232308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232308 Ave neighs/atom = 78.6951 Neighbor list builds = 0 Dangerous builds = 0 2952 -9890.24943035564 eV 2.58467247206824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02