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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -51.5521 0) to (36.45 51.5521 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.75 7.00036 5.72756 Created 650 atoms create_atoms CPU = 0.000386 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.75 7.00036 5.72756 Created 650 atoms create_atoms CPU = 0.000262022 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNE8n2j/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNE8n2j/AlSiMgCuFe.meam with DATE: 2012-06-29 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 = 11 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 12 atoms, new total = 1288 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 = 11 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) = 13.07 | 13.07 | 13.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4274.9265 0 -4274.9265 4546.4341 60 0 -4309.4049 0 -4309.4049 -3030.6146 Loop time of 2.34055 on 1 procs for 60 steps with 1288 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 = -4274.92652325 -4309.40076839 -4309.40490368 Force two-norm initial, final = 38.8225 0.197243 Force max component initial, final = 11.0645 0.0427426 Final line search alpha, max atom move = 1 0.0427426 Iterations, force evaluations = 60 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3305 | 2.3305 | 2.3305 | 0.0 | 99.57 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.12 Comm | 0.0040746 | 0.0040746 | 0.0040746 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003263 | | | 0.14 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51216 ave 51216 max 51216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102432 ave 102432 max 102432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102432 Ave neighs/atom = 79.528 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.09 | 13.09 | 13.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -4309.4049 0 -4309.4049 -3030.6146 21525.038 63 0 -4309.4612 0 -4309.4612 -753.61582 21461.244 Loop time of 0.126852 on 1 procs for 3 steps with 1288 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4309.40490368 -4309.45959629 -4309.46119231 Force two-norm initial, final = 49.3308 0.199158 Force max component initial, final = 40.5426 0.041789 Final line search alpha, max atom move = 0.000245727 1.02687e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12603 | 0.12603 | 0.12603 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006301 | | | 0.50 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51316 ave 51316 max 51316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102632 ave 102632 max 102632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102632 Ave neighs/atom = 79.6832 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 = 11 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) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4309.4612 0 -4309.4612 -753.61582 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103672 ave 103672 max 103672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103672 Ave neighs/atom = 80.4907 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) = 11.98 | 11.98 | 11.98 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 -4309.4612 -4309.4612 36.42674 103.10425 5.7142342 -753.61582 -753.61582 0.0026270348 -2262.1561 1.3059991 2.5797125 642.32545 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103672 ave 103672 max 103672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103672 Ave neighs/atom = 80.4907 Neighbor list builds = 0 Dangerous builds = 0 1288 -4309.46119231304 eV 2.57971247424269 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02