LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -39.8577 0) to (17.2574 39.8577 6.1014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75245 4.98177 6.1014 Created 396 atoms create_atoms CPU = 0.00050807 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75245 4.98177 6.1014 Created 396 atoms create_atoms CPU = 0.000342131 secs 396 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 3 14 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 752 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 3 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.29 | 6.29 | 6.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3126.8889 0 -3126.8889 -1280.2144 63 0 -3168.1513 0 -3168.1513 -30623.483 Loop time of 2.03952 on 1 procs for 63 steps with 752 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3126.88891661 -3168.14884138 -3168.15125205 Force two-norm initial, final = 22.0386 0.212833 Force max component initial, final = 3.75047 0.0139637 Final line search alpha, max atom move = 1 0.0139637 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0251 | 2.0251 | 2.0251 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010553 | 0.010553 | 0.010553 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003823 | | | 0.19 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10793 ave 10793 max 10793 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: 460272 ave 460272 max 460272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460272 Ave neighs/atom = 612.064 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3168.1513 0 -3168.1513 -30623.483 8393.5431 73 0 -3168.8451 0 -3168.8451 -17651.774 8331.2512 Loop time of 0.222971 on 1 procs for 10 steps with 752 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 = -3168.15125205 -3168.84506092 -3168.84512416 Force two-norm initial, final = 153.397 0.462606 Force max component initial, final = 153.383 0.119352 Final line search alpha, max atom move = 0.000679575 8.11084e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21894 | 0.21894 | 0.21894 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003003 | | | 1.35 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10175 ave 10175 max 10175 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: 461536 ave 461536 max 461536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461536 Ave neighs/atom = 613.745 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 3 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.423 | 6.423 | 6.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3168.8451 0 -3168.8451 -17651.774 Loop time of 2.14577e-06 on 1 procs for 0 steps with 752 atoms 139.8% 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10175 ave 10175 max 10175 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: 462576 ave 462576 max 462576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462576 Ave neighs/atom = 615.128 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) = 6.423 | 6.423 | 6.423 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 -3168.8451 -3168.8451 17.102508 79.715346 6.1109467 -17651.774 -17651.774 -11.805414 -52920.528 -22.988367 2.3562226 512.74381 Loop time of 1.90735e-06 on 1 procs for 0 steps with 752 atoms 157.3% 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10175 ave 10175 max 10175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231288 ave 231288 max 231288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462576 ave 462576 max 462576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462576 Ave neighs/atom = 615.128 Neighbor list builds = 0 Dangerous builds = 0 752 -3168.84512416267 eV 2.35622264310639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02