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 -72.904 0) to (51.5481 72.904 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1299 atoms create_atoms CPU = 0.00107098 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1299 atoms create_atoms CPU = 0.000902891 secs 1299 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqFsbHl/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqFsbHl/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 = 15 42 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 23 atoms, new total = 2575 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 = 15 42 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) = 16.42 | 16.42 | 16.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8570.446 0 -8570.446 2564.5314 57 0 -8618.3307 0 -8618.3307 -2998.3564 Loop time of 3.8847 on 1 procs for 57 steps with 2575 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8570.44598301 -8618.32309749 -8618.3306567 Force two-norm initial, final = 42.8479 0.271046 Force max component initial, final = 10.1291 0.0557985 Final line search alpha, max atom move = 1 0.0557985 Iterations, force evaluations = 57 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8526 | 3.8526 | 3.8526 | 0.0 | 99.17 Neigh | 0.019913 | 0.019913 | 0.019913 | 0.0 | 0.51 Comm | 0.006793 | 0.006793 | 0.006793 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005432 | | | 0.14 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9980 ave 9980 max 9980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101303 ave 101303 max 101303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202606 ave 202606 max 202606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202606 Ave neighs/atom = 78.6819 Neighbor list builds = 3 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -8618.3307 0 -8618.3307 -2998.3564 43049.086 60 0 -8618.4742 0 -8618.4742 -351.59973 42900.378 Loop time of 0.182154 on 1 procs for 3 steps with 2575 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8618.3306567 -8618.47262775 -8618.47424047 Force two-norm initial, final = 113.544 0.385014 Force max component initial, final = 88.2355 0.189366 Final line search alpha, max atom move = 0.0001876 3.5525e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18091 | 0.18091 | 0.18091 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009711 | | | 0.53 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9973 ave 9973 max 9973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101479 ave 101479 max 101479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202958 ave 202958 max 202958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202958 Ave neighs/atom = 78.8186 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 = 15 42 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) = 15.34 | 15.34 | 15.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8618.4742 0 -8618.4742 -351.59973 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9973 ave 9973 max 9973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102202 ave 102202 max 102202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204404 ave 204404 max 204404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204404 Ave neighs/atom = 79.3802 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) = 15.34 | 15.34 | 15.34 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 -8618.4742 -8618.4742 51.488623 145.80807 5.714369 -351.59973 -351.59973 -7.0245002 -1040.7188 -7.055846 2.6068475 1523.6191 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9973 ave 9973 max 9973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102202 ave 102202 max 102202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204404 ave 204404 max 204404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204404 Ave neighs/atom = 79.3802 Neighbor list builds = 0 Dangerous builds = 0 2575 -8618.47424047106 eV 2.60684745497933 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04