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_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -63.7835 0) to (39.0568 63.7835 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29948 6.1722 6.61362 Created 1492 atoms create_atoms CPU = 0.00067997 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29948 6.1722 6.61362 Created 1492 atoms create_atoms CPU = 0.000564098 secs 1492 atoms in group lower Displacing atoms ... 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 = 12 37 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 32 atoms, new total = 2952 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 = 12 37 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) = 16.4 | 16.4 | 16.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9831.2005 0 -9831.2005 4817.4756 35 0 -9890.1775 0 -9890.1775 -1834.3503 Loop time of 1.88596 on 1 procs for 35 steps with 2952 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 = -9831.20046819 -9890.16856296 -9890.1775072 Force two-norm initial, final = 64.7939 0.370971 Force max component initial, final = 10.5158 0.0770538 Final line search alpha, max atom move = 0.648635 0.0499798 Iterations, force evaluations = 35 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8691 | 1.8691 | 1.8691 | 0.0 | 99.11 Neigh | 0.009335 | 0.009335 | 0.009335 | 0.0 | 0.49 Comm | 0.0035181 | 0.0035181 | 0.0035181 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003963 | | | 0.21 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794 ave 7794 max 7794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115751 ave 115751 max 115751 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231502 ave 231502 max 231502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231502 Ave neighs/atom = 78.4221 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.42 | 16.42 | 16.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -9890.1775 0 -9890.1775 -1834.3503 49427.111 37 0 -9890.2533 0 -9890.2533 -42.412404 49311.483 Loop time of 0.129704 on 1 procs for 2 steps with 2952 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 = -9890.1775072 -9890.2471924 -9890.25334722 Force two-norm initial, final = 89.7848 5.28853 Force max component initial, final = 73.503 4.88599 Final line search alpha, max atom move = 4.3186e-05 0.000211006 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12873 | 0.12873 | 0.12873 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007787 | | | 0.60 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7787 ave 7787 max 7787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115887 ave 115887 max 115887 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231774 ave 231774 max 231774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231774 Ave neighs/atom = 78.5142 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 = 12 37 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) = 15.31 | 15.31 | 15.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9890.2533 0 -9890.2533 -42.412404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116147 ave 116147 max 116147 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232294 ave 232294 max 232294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232294 Ave neighs/atom = 78.6904 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) = 15.31 | 15.31 | 15.31 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 -9890.2533 -9890.2533 39.022326 127.56699 9.9059606 -42.412404 -42.412404 158.61027 -221.35609 -64.491391 2.5847567 1146.5768 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116147 ave 116147 max 116147 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232294 ave 232294 max 232294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232294 Ave neighs/atom = 78.6904 Neighbor list builds = 0 Dangerous builds = 0 2952 -9890.25334722309 eV 2.58475673017857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02