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 = 3.62 3.62 3.62 Created orthogonal box = (0 -50.9415 0) to (12.0062 50.9415 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45736 6.17429 5.11945 Created 266 atoms create_atoms CPU = 0.000357866 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45736 6.17429 5.11945 Created 266 atoms create_atoms CPU = 0.000243902 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJk2jiJ/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJk2jiJ/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 = 4 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 8 atoms, new total = 524 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 = 4 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) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1839.105 0 -1839.105 4848.8059 65 0 -1848.911 0 -1848.911 -5188.8704 Loop time of 1.46638 on 1 procs for 65 steps with 524 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1839.10502674 -1848.90962808 -1848.9110359 Force two-norm initial, final = 22.1202 0.104092 Force max component initial, final = 7.69072 0.0209222 Final line search alpha, max atom move = 1 0.0209222 Iterations, force evaluations = 65 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 99.47 Neigh | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 0.16 Comm | 0.0035045 | 0.0035045 | 0.0035045 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001953 | | | 0.13 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34676 ave 34676 max 34676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69352 ave 69352 max 69352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69352 Ave neighs/atom = 132.351 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -1848.911 0 -1848.911 -5188.8704 6262.2515 67 0 -1848.9259 0 -1848.9259 -2190.1718 6248.5174 Loop time of 0.0348179 on 1 procs for 2 steps with 524 atoms 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1848.9110359 -1848.92573895 -1848.92591096 Force two-norm initial, final = 19.3191 0.606156 Force max component initial, final = 13.8945 0.553833 Final line search alpha, max atom move = 0.000553575 0.000306588 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034495 | 0.034495 | 0.034495 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002367 | | | 0.68 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34712 ave 34712 max 34712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69424 ave 69424 max 69424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69424 Ave neighs/atom = 132.489 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 = 4 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) = 10.51 | 10.51 | 10.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1848.9259 0 -1848.9259 -2190.1718 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34716 ave 34716 max 34716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69432 ave 69432 max 69432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69432 Ave neighs/atom = 132.504 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) = 10.51 | 10.51 | 10.51 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 -1848.9259 -1848.9259 11.992216 101.88307 5.1141742 -2190.1718 -2190.1718 -56.787806 -6655.5889 141.86127 2.3288283 262.60969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4350 ave 4350 max 4350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34716 ave 34716 max 34716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69432 ave 69432 max 69432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69432 Ave neighs/atom = 132.504 Neighbor list builds = 0 Dangerous builds = 0 524 -1848.92591096431 eV 2.32882830412706 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01