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_Al__SM_811588957187_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 -52.9647 0) to (24.9659 52.9647 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25597 6.50393 5.72756 Created 459 atoms create_atoms CPU = 0.000271082 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25597 6.50393 5.72756 Created 459 atoms create_atoms CPU = 0.000151157 secs 459 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 = 8 31 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 14 atoms, new total = 904 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 = 8 31 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) = 11.97 | 11.97 | 11.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3006.3888 0 -3006.3888 6452.8201 50 0 -3027.5641 0 -3027.5641 -909.06574 Loop time of 0.878104 on 1 procs for 50 steps with 904 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3006.3888312 -3027.56155828 -3027.56412348 Force two-norm initial, final = 32.125 0.191026 Force max component initial, final = 6.33042 0.018999 Final line search alpha, max atom move = 1 0.018999 Iterations, force evaluations = 50 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87019 | 0.87019 | 0.87019 | 0.0 | 99.10 Neigh | 0.0026028 | 0.0026028 | 0.0026028 | 0.0 | 0.30 Comm | 0.0031152 | 0.0031152 | 0.0031152 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002198 | | | 0.25 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35698 ave 35698 max 35698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71396 ave 71396 max 71396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71396 Ave neighs/atom = 78.9779 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3027.5641 0 -3027.5641 -909.06574 15147.214 52 0 -3027.5719 0 -3027.5719 85.778398 15127.665 Loop time of 0.0494909 on 1 procs for 2 steps with 904 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.56412348 -3027.5718224 -3027.57192171 Force two-norm initial, final = 16.2275 0.195501 Force max component initial, final = 13.2809 0.0363028 Final line search alpha, max atom move = 0.00119291 4.33058e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048851 | 0.048851 | 0.048851 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005009 | | | 1.01 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35571 ave 35571 max 35571 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 78.6969 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 = 8 31 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) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3027.5719 0 -3027.5719 85.778398 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35634 ave 35634 max 35634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71268 ave 71268 max 71268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71268 Ave neighs/atom = 78.8363 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) = 10.86 | 10.86 | 10.86 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 -3027.5719 -3027.5719 24.955774 105.92932 5.7224853 85.778398 85.778398 -3.8432877 260.61721 0.56127077 2.5575912 696.87141 Loop time of 2.14577e-06 on 1 procs for 0 steps with 904 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 | | 2.146e-06 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35634 ave 35634 max 35634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71268 ave 71268 max 71268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71268 Ave neighs/atom = 78.8363 Neighbor list builds = 0 Dangerous builds = 0 904 -3027.57192170546 eV 2.55759117277962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00