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_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -57.6512 0) to (40.7631 57.6512 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08404 5.59268 4.98 Created 1080 atoms create_atoms CPU = 0.000802994 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08404 5.59268 4.98 Created 1080 atoms create_atoms CPU = 0.000660896 secs 1080 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 39 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 16 atoms, new total = 2144 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 39 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) = 14.79 | 14.79 | 14.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9418.8952 0 -9418.8952 19114.426 38 0 -9518.1757 0 -9518.1757 4464.9748 Loop time of 2.08568 on 1 procs for 38 steps with 2144 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 = -9418.89521472 -9518.16661807 -9518.17571142 Force two-norm initial, final = 95.0728 0.329041 Force max component initial, final = 13.8614 0.0395073 Final line search alpha, max atom move = 1 0.0395073 Iterations, force evaluations = 38 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0777 | 2.0777 | 2.0777 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044112 | 0.0044112 | 0.0044112 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003576 | | | 0.17 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8552 ave 8552 max 8552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83824 ave 83824 max 83824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167648 ave 167648 max 167648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167648 Ave neighs/atom = 78.194 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.79 | 14.79 | 14.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -9518.1757 0 -9518.1757 4464.9748 23406.385 40 0 -9518.2306 0 -9518.2306 1360.9554 23445.195 Loop time of 0.112196 on 1 procs for 2 steps with 2144 atoms 107.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9518.17571142 -9518.22686277 -9518.23063134 Force two-norm initial, final = 80.7141 5.32093 Force max component initial, final = 76.0369 5.16416 Final line search alpha, max atom move = 5.49169e-05 0.0002836 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11131 | 0.11131 | 0.11131 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006878 | | | 0.61 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83768 ave 83768 max 83768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167536 ave 167536 max 167536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167536 Ave neighs/atom = 78.1418 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 39 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) = 13.66 | 13.66 | 13.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9518.2306 0 -9518.2306 1360.9554 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83736 ave 83736 max 83736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167472 ave 167472 max 167472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167472 Ave neighs/atom = 78.1119 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) = 13.66 | 13.66 | 13.66 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 -9518.2306 -9518.2306 40.819849 115.30238 4.9813172 1360.9554 1360.9554 -84.709886 4520.5731 -352.99704 2.3274516 835.81344 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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 | | 2.146e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83736 ave 83736 max 83736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167472 ave 167472 max 167472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167472 Ave neighs/atom = 78.1119 Neighbor list builds = 0 Dangerous builds = 0 2144 -9518.23063134369 eV 2.32745158819128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02