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 -46.1679 0) to (32.6431 46.1679 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07314 5.90474 4.97803 Created 695 atoms create_atoms CPU = 0.000605822 secs 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07314 5.90474 4.97803 Created 695 atoms create_atoms CPU = 0.000479937 secs 695 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 31 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 22 atoms, new total = 1368 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 31 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6021.3269 0 -6021.3269 13002.052 43 0 -6067.7214 0 -6067.7214 -3858.5088 Loop time of 1.07937 on 1 procs for 43 steps with 1368 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6021.32688094 -6067.71604358 -6067.72135862 Force two-norm initial, final = 62.0361 0.242552 Force max component initial, final = 10.8988 0.0612382 Final line search alpha, max atom move = 1 0.0612382 Iterations, force evaluations = 43 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 99.21 Neigh | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 0.29 Comm | 0.0030031 | 0.0030031 | 0.0030031 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002465 | | | 0.23 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53200 ave 53200 max 53200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106400 ave 106400 max 106400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106400 Ave neighs/atom = 77.7778 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -6067.7214 0 -6067.7214 -3858.5088 15004.431 45 0 -6067.7283 0 -6067.7283 -2512.9745 14993.634 Loop time of 0.0954158 on 1 procs for 2 steps with 1368 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6067.72135862 -6067.72795268 -6067.7283497 Force two-norm initial, final = 22.798 0.245915 Force max component initial, final = 20.733 0.0593159 Final line search alpha, max atom move = 0.000279605 1.6585e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094676 | 0.094676 | 0.094676 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005677 | | | 0.59 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53240 ave 53240 max 53240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106480 ave 106480 max 106480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106480 Ave neighs/atom = 77.8363 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 31 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) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6067.7283 0 -6067.7283 -2512.9745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53258 ave 53258 max 53258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106516 ave 106516 max 106516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106516 Ave neighs/atom = 77.8626 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) = 12.11 | 12.11 | 12.11 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 -6067.7283 -6067.7283 32.640277 92.335774 4.9748853 -2512.9745 -2512.9745 -3.2056635 -7532.1159 -3.6020823 2.348891 958.94668 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53258 ave 53258 max 53258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106516 ave 106516 max 106516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106516 Ave neighs/atom = 77.8626 Neighbor list builds = 0 Dangerous builds = 0 1368 -6067.7283497046 eV 2.34889098184918 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01