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 = 2.851 2.851 2.851 Created orthogonal box = (0 -49.3836 0) to (20.1596 49.3836 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83831 4.27966 4.65566 Created 602 atoms create_atoms CPU = 0.000402927 secs 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83831 4.27966 4.65566 Created 602 atoms create_atoms CPU = 0.00026989 secs 602 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX90aBUu/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX90aBUu/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 = 6 29 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 = 1192 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 = 6 29 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) = 14.01 | 14.01 | 14.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5009.8374 0 -5009.8374 24532.285 86 0 -5084.3764 0 -5084.3764 -4932.6477 Loop time of 3.68041 on 1 procs for 86 steps with 1192 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 = -5009.83735756 -5084.37178018 -5084.37644035 Force two-norm initial, final = 178.163 0.276098 Force max component initial, final = 56.7584 0.0423397 Final line search alpha, max atom move = 1 0.0423397 Iterations, force evaluations = 86 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6657 | 3.6657 | 3.6657 | 0.0 | 99.60 Neigh | 0.003804 | 0.003804 | 0.003804 | 0.0 | 0.10 Comm | 0.0059688 | 0.0059688 | 0.0059688 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004892 | | | 0.13 Nlocal: 1192 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77468 ave 77468 max 77468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154936 ave 154936 max 154936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154936 Ave neighs/atom = 129.98 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.01 | 14.01 | 14.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -5084.3764 0 -5084.3764 -4932.6477 13904.887 88 0 -5084.4171 0 -5084.4171 -1323.7683 13874.877 Loop time of 0.096328 on 1 procs for 2 steps with 1192 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5084.37644035 -5084.41498167 -5084.41705558 Force two-norm initial, final = 52.2444 2.54932 Force max component initial, final = 42.5771 2.44253 Final line search alpha, max atom move = 9.20463e-05 0.000224826 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095669 | 0.095669 | 0.095669 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004981 | | | 0.52 Nlocal: 1192 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77460 ave 77460 max 77460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154920 ave 154920 max 154920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154920 Ave neighs/atom = 129.966 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 = 6 29 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) = 12.89 | 12.89 | 12.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5084.4171 0 -5084.4171 -1323.7683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1192 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: 1192 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77962 ave 77962 max 77962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155924 ave 155924 max 155924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155924 Ave neighs/atom = 130.809 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) = 12.89 | 12.89 | 12.89 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 -5084.4171 -5084.4171 20.143407 98.7672 6.9740248 -1323.7683 -1323.7683 281.82062 -4175.4511 -77.674512 2.2964736 705.72415 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1192 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: 1192 ave 1192 max 1192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77962 ave 77962 max 77962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155924 ave 155924 max 155924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155924 Ave neighs/atom = 130.809 Neighbor list builds = 0 Dangerous builds = 0 1192 -5084.41705557863 eV 2.29647363400633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03