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_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -60.1533 0) to (30.0749 60.1533 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53183 4.53183 3.52 Created 586 atoms create_atoms CPU = 0.00032115 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53183 4.53183 3.52 Created 586 atoms create_atoms CPU = 0.000168085 secs 586 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 = 11 41 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 = 1156 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 = 11 41 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5115.0946 0 -5115.0946 -1636.2821 56 0 -5127.3849 0 -5127.3849 -10475.007 Loop time of 1.70696 on 1 procs for 56 steps with 1156 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 = -5115.09460864 -5127.38153571 -5127.38486736 Force two-norm initial, final = 28.5479 0.240336 Force max component initial, final = 9.97525 0.0780185 Final line search alpha, max atom move = 1 0.0780185 Iterations, force evaluations = 56 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6994 | 1.6994 | 1.6994 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043032 | 0.0043032 | 0.0043032 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003304 | | | 0.19 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5968 ave 5968 max 5968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44754 ave 44754 max 44754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89508 ave 89508 max 89508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89508 Ave neighs/atom = 77.4291 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5127.3849 0 -5127.3849 -10475.007 12736.094 60 0 -5127.5591 0 -5127.5591 -2061.4731 12678.113 Loop time of 0.120721 on 1 procs for 4 steps with 1156 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5127.38486736 -5127.55706875 -5127.55909492 Force two-norm initial, final = 106.022 0.318448 Force max component initial, final = 78.7569 0.117125 Final line search alpha, max atom move = 0.000196349 2.29973e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1195 | 0.1195 | 0.1195 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000963 | | | 0.80 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5952 ave 5952 max 5952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44944 ave 44944 max 44944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89888 ave 89888 max 89888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89888 Ave neighs/atom = 77.7578 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 = 11 41 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) = 11.25 | 11.25 | 11.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5127.5591 0 -5127.5591 -2061.4731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5952 ave 5952 max 5952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44968 ave 44968 max 44968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89936 ave 89936 max 89936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89936 Ave neighs/atom = 77.7993 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) = 11.25 | 11.25 | 11.25 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 -5127.5591 -5127.5591 30.030124 120.30661 3.5091991 -2061.4731 -2061.4731 -4.8817266 -6179.6893 0.1515397 2.2361448 436.19856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5952 ave 5952 max 5952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44968 ave 44968 max 44968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89936 ave 89936 max 89936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89936 Ave neighs/atom = 77.7993 Neighbor list builds = 0 Dangerous builds = 0 1156 -5127.55909491857 eV 2.23614477257997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01