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 -33.2509 0) to (11.755 33.2509 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 0.000200033 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 7.48634e-05 secs 138 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVQqx0H/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVQqx0H/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 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 6 atoms, new total = 270 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 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) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1079.3374 0 -1079.3374 106863.99 53 0 -1150.1707 0 -1150.1707 -1786.0987 Loop time of 0.542029 on 1 procs for 53 steps with 270 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1079.33742302 -1150.16967975 -1150.17074485 Force two-norm initial, final = 216.271 0.132982 Force max component initial, final = 53.3222 0.0404612 Final line search alpha, max atom move = 1 0.0404612 Iterations, force evaluations = 53 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53887 | 0.53887 | 0.53887 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 0.20 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18056 ave 18056 max 18056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36112 ave 36112 max 36112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36112 Ave neighs/atom = 133.748 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1150.1707 0 -1150.1707 -1786.0987 3151.8627 57 0 -1150.19 0 -1150.19 425.64156 3147.7434 Loop time of 0.03894 on 1 procs for 4 steps with 270 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1150.17074485 -1150.18996541 -1150.18997286 Force two-norm initial, final = 13.6623 0.231413 Force max component initial, final = 13.2674 0.117363 Final line search alpha, max atom move = 0.00651122 0.000764173 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038491 | 0.038491 | 0.038491 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003397 | | | 0.87 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2562 ave 2562 max 2562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17448 ave 17448 max 17448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34896 ave 34896 max 34896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34896 Ave neighs/atom = 129.244 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 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) = 9.633 | 9.633 | 9.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1150.19 0 -1150.19 425.64156 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2562 ave 2562 max 2562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17452 ave 17452 max 17452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34904 ave 34904 max 34904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34904 Ave neighs/atom = 129.274 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) = 9.633 | 9.633 | 9.633 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 -1150.19 -1150.19 11.770056 66.501851 4.0214907 425.64156 425.64156 48.92974 1168.4129 59.582058 2.2945682 214.78742 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2562 ave 2562 max 2562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17452 ave 17452 max 17452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34904 ave 34904 max 34904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34904 Ave neighs/atom = 129.274 Neighbor list builds = 0 Dangerous builds = 0 270 -1150.18997286474 eV 2.29456823871663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00