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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -47.6798 0) to (29.1956 47.6798 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.30829 5.41775 5.86854 Created 1080 atoms create_atoms CPU = 0.000558138 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.30829 5.41775 5.86854 Created 1080 atoms create_atoms CPU = 0.000412941 secs 1080 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAZBDpn/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAZBDpn/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 28 3 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 48 atoms, new total = 2112 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 28 3 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) = 16.71 | 16.71 | 16.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8888.3506 0 -8888.3506 32889.68 30 0 -9011.5986 0 -9011.5986 1522.2528 Loop time of 2.64639 on 1 procs for 30 steps with 2112 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 = -8888.35062252 -9011.59154307 -9011.59858108 Force two-norm initial, final = 166.876 0.233402 Force max component initial, final = 17.7389 0.0106298 Final line search alpha, max atom move = 1 0.0106298 Iterations, force evaluations = 30 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6409 | 2.6409 | 2.6409 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027444 | 0.0027444 | 0.0027444 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002733 | | | 0.10 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140664 ave 140664 max 140664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281328 ave 281328 max 281328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281328 Ave neighs/atom = 133.205 Neighbor list builds = 0 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.71 | 16.71 | 16.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -9011.5986 0 -9011.5986 1522.2528 24507.707 32 0 -9011.6149 0 -9011.6149 2387.3373 24494.568 Loop time of 0.185513 on 1 procs for 2 steps with 2112 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9011.59858108 -9011.61204208 -9011.61489388 Force two-norm initial, final = 31.0438 0.236778 Force max component initial, final = 30.9585 0.0355777 Final line search alpha, max atom move = 6.88501e-05 2.44953e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18461 | 0.18461 | 0.18461 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007193 | | | 0.39 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140472 ave 140472 max 140472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280944 ave 280944 max 280944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280944 Ave neighs/atom = 133.023 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 28 3 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) = 15.58 | 15.58 | 15.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9011.6149 0 -9011.6149 2387.3373 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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 | | 1.192e-06 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140496 ave 140496 max 140496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280992 ave 280992 max 280992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280992 Ave neighs/atom = 133.045 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) = 15.58 | 15.58 | 15.58 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 -9011.6149 -9011.6149 29.165892 95.359597 8.8070429 2387.3373 2387.3373 -0.97622203 7165.3165 -2.3282401 2.4359588 463.46583 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140496 ave 140496 max 140496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280992 ave 280992 max 280992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280992 Ave neighs/atom = 133.045 Neighbor list builds = 0 Dangerous builds = 0 2112 -9011.61489388357 eV 2.43595882495143 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03