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 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -56.7532 0) to (13.3759 56.7532 5.70351) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07996 6.87869 5.70351 Created 266 atoms create_atoms CPU = 0.000360012 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07996 6.87869 5.70351 Created 266 atoms create_atoms CPU = 0.000224829 secs 266 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 2 17 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 520 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.841 | 5.841 | 5.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1500.1054 0 -1500.1054 -870.49613 60 0 -1512.8822 0 -1512.8822 -9030.0222 Loop time of 0.993641 on 1 procs for 60 steps with 520 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1500.10535524 -1512.88070866 -1512.88220548 Force two-norm initial, final = 7.70534 0.121049 Force max component initial, final = 1.52941 0.0239227 Final line search alpha, max atom move = 1 0.0239227 Iterations, force evaluations = 60 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97709 | 0.97709 | 0.97709 | 0.0 | 98.33 Neigh | 0.005573 | 0.005573 | 0.005573 | 0.0 | 0.56 Comm | 0.0087304 | 0.0087304 | 0.0087304 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002249 | | | 0.23 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10704 ave 10704 max 10704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343136 ave 343136 max 343136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343136 Ave neighs/atom = 659.877 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.843 | 5.843 | 5.843 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -1512.8822 0 -1512.8822 -9030.0222 8659.359 72 0 -1513.2946 0 -1513.2946 -1744.6063 8572.6433 Loop time of 0.126049 on 1 procs for 12 steps with 520 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1512.88220548 -1513.293469 -1513.29463809 Force two-norm initial, final = 76.3358 0.389169 Force max component initial, final = 73.267 0.241124 Final line search alpha, max atom move = 0.000439814 0.00010605 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12308 | 0.12308 | 0.12308 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002142 | | | 1.70 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10886 ave 10886 max 10886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342728 ave 342728 max 342728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342728 Ave neighs/atom = 659.092 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1513.2946 0 -1513.2946 -1744.6063 Loop time of 1.90735e-06 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10967 ave 10967 max 10967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343996 ave 343996 max 343996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343996 Ave neighs/atom = 661.531 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) = 5.982 | 5.982 | 5.982 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 -1513.2946 -1513.2946 13.221912 113.50642 5.712156 -1744.6063 -1744.6063 -39.655688 -5149.0301 -45.133001 2.6384901 438.43112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10967 ave 10967 max 10967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171998 ave 171998 max 171998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343996 ave 343996 max 343996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343996 Ave neighs/atom = 661.531 Neighbor list builds = 0 Dangerous builds = 0 520 -1513.29463808994 eV 2.63849011185686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01