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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -37.8378 0) to (46.3373 37.8378 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89747 5.50316 5.89078 Created 1321 atoms create_atoms CPU = 0.0004251 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89747 5.50316 5.89078 Created 1321 atoms create_atoms CPU = 0.00030303 secs 1321 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 13 2 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2604 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 15.23 | 15.23 | 15.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9009.952 0 -9009.952 4831.2574 74 0 -9140.5294 0 -9140.5294 -12768.528 Loop time of 4.83127 on 1 procs for 74 steps with 2604 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 = -9009.95204798 -9140.52109692 -9140.52940134 Force two-norm initial, final = 71.4915 0.348706 Force max component initial, final = 10.7978 0.0314048 Final line search alpha, max atom move = 1 0.0314048 Iterations, force evaluations = 74 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6999 | 4.6999 | 4.6999 | 0.0 | 97.28 Neigh | 0.10688 | 0.10688 | 0.10688 | 0.0 | 2.21 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0083 | | | 0.17 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17016 ave 17016 max 17016 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: 1.62967e+06 ave 1.62967e+06 max 1.62967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1629674 Ave neighs/atom = 625.835 Neighbor list builds = 3 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.23 | 15.23 | 15.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -9140.5294 0 -9140.5294 -12768.528 30984.976 82 0 -9141.9866 0 -9141.9866 -3576.1769 30772.111 Loop time of 0.369608 on 1 procs for 8 steps with 2604 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 = -9140.52940134 -9141.97815604 -9141.98663829 Force two-norm initial, final = 395.506 2.27936 Force max component initial, final = 392.204 1.62311 Final line search alpha, max atom move = 5.02715e-05 8.1596e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36518 | 0.36518 | 0.36518 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003397 | | | 0.92 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17037 ave 17037 max 17037 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: 1.62931e+06 ave 1.62931e+06 max 1.62931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1629306 Ave neighs/atom = 625.694 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.74 | 14.74 | 14.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9141.9866 0 -9141.9866 -3576.1769 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17091 ave 17091 max 17091 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: 1.63994e+06 ave 1.63994e+06 max 1.63994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1639940 Ave neighs/atom = 629.777 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) = 14.74 | 14.74 | 14.74 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 -9141.9866 -9141.9866 45.99075 75.675683 8.8415917 -3576.1769 -3576.1769 76.041126 -10889.132 84.560323 2.3709164 2210.9078 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17091 ave 17091 max 17091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 819970 ave 819970 max 819970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63994e+06 ave 1.63994e+06 max 1.63994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1639940 Ave neighs/atom = 629.777 Neighbor list builds = 0 Dangerous builds = 0 2604 -9141.9866382926 eV 2.37091644526923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05