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 -60.9958 0) to (24.9 60.9958 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.976 5.286 5.75041 Created 1206 atoms create_atoms CPU = 0.000697136 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.976 5.286 5.75041 Created 1206 atoms create_atoms CPU = 0.000525951 secs 1206 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 = 9 41 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 28 atoms, new total = 2384 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 = 9 41 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) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10541.471 0 -10541.471 3289.047 28 0 -10576.469 0 -10576.469 -7131.297 Loop time of 1.76025 on 1 procs for 28 steps with 2384 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10541.4707373 -10576.4581167 -10576.4686887 Force two-norm initial, final = 41.0975 0.335413 Force max component initial, final = 5.94336 0.0382782 Final line search alpha, max atom move = 1 0.0382782 Iterations, force evaluations = 28 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7475 | 1.7475 | 1.7475 | 0.0 | 99.28 Neigh | 0.0071678 | 0.0071678 | 0.0071678 | 0.0 | 0.41 Comm | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00277 | | | 0.16 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92810 ave 92810 max 92810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185620 ave 185620 max 185620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185620 Ave neighs/atom = 77.8607 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.83 | 14.83 | 14.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -10576.469 0 -10576.469 -7131.297 26201.09 31 0 -10576.623 0 -10576.623 -2022.5803 26128.632 Loop time of 0.173647 on 1 procs for 3 steps with 2384 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10576.4686887 -10576.6213481 -10576.6232776 Force two-norm initial, final = 143.964 0.34794 Force max component initial, final = 124.145 0.0397704 Final line search alpha, max atom move = 8.92335e-05 3.54885e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1725 | 0.1725 | 0.1725 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009019 | | | 0.52 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92840 ave 92840 max 92840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185680 ave 185680 max 185680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185680 Ave neighs/atom = 77.8859 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 = 9 41 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) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10576.623 0 -10576.623 -2022.5803 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92850 ave 92850 max 92850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185700 ave 185700 max 185700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185700 Ave neighs/atom = 77.8943 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) = 13.71 | 13.71 | 13.71 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 -10576.623 -10576.623 24.882996 121.99163 8.6076374 -2022.5803 -2022.5803 -0.73729897 -6067.5925 0.58894243 2.2940764 583.77087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92850 ave 92850 max 92850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185700 ave 185700 max 185700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185700 Ave neighs/atom = 77.8943 Neighbor list builds = 0 Dangerous builds = 0 2384 -10576.6232775766 eV 2.29407638781802 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02