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 -34.5694 0) to (28.2234 34.5694 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 3.99749 4.65566 Created 590 atoms create_atoms CPU = 0.000236988 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 3.99749 4.65566 Created 590 atoms create_atoms CPU = 0.000135899 secs 590 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4RaLLI/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4RaLLI/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 = 9 20 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 20 atoms, new total = 1160 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 = 9 20 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) = 13.73 | 13.73 | 13.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4769.6232 0 -4769.6232 47009.661 108 0 -4938.4965 0 -4938.4965 -12424.614 Loop time of 4.42087 on 1 procs for 108 steps with 1160 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4769.62323545 -4938.49250329 -4938.49650486 Force two-norm initial, final = 379.89 0.248682 Force max component initial, final = 120.73 0.0575873 Final line search alpha, max atom move = 1 0.0575873 Iterations, force evaluations = 108 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4043 | 4.4043 | 4.4043 | 0.0 | 99.63 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 0.11 Comm | 0.0064065 | 0.0064065 | 0.0064065 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005468 | | | 0.12 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5071 ave 5071 max 5071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74136 ave 74136 max 74136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148272 ave 148272 max 148272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148272 Ave neighs/atom = 127.821 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.74 | 13.74 | 13.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -4938.4965 0 -4938.4965 -12424.614 13627.126 113 0 -4939.0289 0 -4939.0289 1046.4192 13516.529 Loop time of 0.128153 on 1 procs for 5 steps with 1160 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4938.49650486 -4939.02686819 -4939.02888264 Force two-norm initial, final = 184.638 2.96654 Force max component initial, final = 131.472 2.81205 Final line search alpha, max atom move = 9.79522e-05 0.000275447 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12727 | 0.12727 | 0.12727 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006819 | | | 0.53 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73884 ave 73884 max 73884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147768 ave 147768 max 147768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147768 Ave neighs/atom = 127.386 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 = 9 20 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4939.0289 0 -4939.0289 1046.4192 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75306 ave 75306 max 75306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150612 ave 150612 max 150612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150612 Ave neighs/atom = 129.838 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) = 12.61 | 12.61 | 12.61 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 -4939.0289 -4939.0289 28.100385 69.138751 6.9571503 1046.4192 1046.4192 -102.07134 2909.2605 332.06851 2.2833658 1039.6363 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75306 ave 75306 max 75306 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150612 ave 150612 max 150612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150612 Ave neighs/atom = 129.838 Neighbor list builds = 0 Dangerous builds = 0 1160 -4939.02888263954 eV 2.28336584586916 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04