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 -58.3948 0) to (11.9191 58.3948 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.41775 5.30829 5.86854 Created 530 atoms create_atoms CPU = 0.00040102 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.41775 5.30829 5.86854 Created 530 atoms create_atoms CPU = 0.000254869 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNwKv5O/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNwKv5O/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 34 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 12 atoms, new total = 1048 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 34 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) = 13.53 | 13.53 | 13.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4419.4619 0 -4419.4619 15382.861 58 0 -4463.2913 0 -4463.2913 -7177.7105 Loop time of 2.30002 on 1 procs for 58 steps with 1048 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 = -4419.46185452 -4463.28728792 -4463.29125633 Force two-norm initial, final = 97.3834 0.262265 Force max component initial, final = 30.7974 0.0691941 Final line search alpha, max atom move = 1 0.0691941 Iterations, force evaluations = 58 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2882 | 2.2882 | 2.2882 | 0.0 | 99.49 Neigh | 0.005199 | 0.005199 | 0.005199 | 0.0 | 0.23 Comm | 0.0036793 | 0.0036793 | 0.0036793 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002949 | | | 0.13 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541 ave 5541 max 5541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69476 ave 69476 max 69476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138952 ave 138952 max 138952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138952 Ave neighs/atom = 132.588 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.53 | 13.53 | 13.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -4463.2913 0 -4463.2913 -7177.7105 12253.684 61 0 -4463.3954 0 -4463.3954 -1000.3063 12206.365 Loop time of 0.149678 on 1 procs for 3 steps with 1048 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4463.29125633 -4463.39522491 -4463.39536308 Force two-norm initial, final = 75.9856 0.314413 Force max component initial, final = 53.9606 0.0910122 Final line search alpha, max atom move = 0.000858208 7.81073e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14875 | 0.14875 | 0.14875 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007203 | | | 0.48 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69470 ave 69470 max 69470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138940 ave 138940 max 138940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138940 Ave neighs/atom = 132.576 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 34 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) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4463.3954 0 -4463.3954 -1000.3063 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526 ave 5526 max 5526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69492 ave 69492 max 69492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138984 ave 138984 max 138984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138984 Ave neighs/atom = 132.618 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) = 12.41 | 12.41 | 12.41 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 -4463.3954 -4463.3954 11.894419 116.78956 8.7869684 -1000.3063 -1000.3063 4.8680276 -2999.6723 -6.1145359 2.2833875 471.98694 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526 ave 5526 max 5526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69492 ave 69492 max 69492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138984 ave 138984 max 138984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138984 Ave neighs/atom = 132.618 Neighbor list builds = 0 Dangerous builds = 0 1048 -4463.39536307508 eV 2.28338749054225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02