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 -41.6692 0) to (51.0298 41.6692 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83198 5.35701 5.75041 Created 1687 atoms create_atoms CPU = 0.000797987 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83198 5.35701 5.75041 Created 1687 atoms create_atoms CPU = 0.000710964 secs 1687 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 = 18 28 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 62 atoms, new total = 3312 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 = 18 28 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) = 16.97 | 16.97 | 16.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14571.524 0 -14571.524 4170.8256 69 0 -14669.605 0 -14669.605 -15588.613 Loop time of 5.4622 on 1 procs for 69 steps with 3312 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14571.5240597 -14669.5899774 -14669.6046447 Force two-norm initial, final = 66.1124 0.404878 Force max component initial, final = 7.39094 0.0575236 Final line search alpha, max atom move = 1 0.0575236 Iterations, force evaluations = 69 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4359 | 5.4359 | 5.4359 | 0.0 | 99.52 Neigh | 0.010933 | 0.010933 | 0.010933 | 0.0 | 0.20 Comm | 0.0067356 | 0.0067356 | 0.0067356 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008653 | | | 0.16 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7984 ave 7984 max 7984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128612 ave 128612 max 128612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257224 ave 257224 max 257224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257224 Ave neighs/atom = 77.6643 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.99 | 16.99 | 16.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -14669.605 0 -14669.605 -15588.613 36682.508 74 0 -14670.522 0 -14670.522 -4615.0753 36461.457 Loop time of 0.268964 on 1 procs for 5 steps with 3312 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14669.6046447 -14670.5216314 -14670.5224324 Force two-norm initial, final = 422.276 0.480139 Force max component initial, final = 324.981 0.0702176 Final line search alpha, max atom move = 0.000122825 8.62446e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26715 | 0.26715 | 0.26715 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00149 | | | 0.55 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7636 ave 7636 max 7636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128580 ave 128580 max 128580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257160 ave 257160 max 257160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257160 Ave neighs/atom = 77.6449 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 = 17 28 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) = 15.86 | 15.86 | 15.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14670.522 0 -14670.522 -4615.0753 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128640 ave 128640 max 128640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257280 ave 257280 max 257280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257280 Ave neighs/atom = 77.6812 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) = 15.86 | 15.86 | 15.86 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 -14670.522 -14670.522 50.906527 83.338381 8.5943984 -4615.0753 -4615.0753 -3.0780248 -13839.981 -2.1671818 2.318204 1479.5727 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128640 ave 128640 max 128640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257280 ave 257280 max 257280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257280 Ave neighs/atom = 77.6812 Neighbor list builds = 0 Dangerous builds = 0 3312 -14670.5224323977 eV 2.31820397782792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05