LAMMPS (24 Dec 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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -38.988216 0.0000000) to (12.994871 38.988216 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9980272 4.9980272 3.6041287 Created 158 atoms create_atoms CPU = 0.000 seconds 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9980272 4.9980272 3.6041287 Created 158 atoms create_atoms CPU = 0.000 seconds 158 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 24 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 313 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1207.6562 0 -1207.6562 146759.49 110 0 -1302.3876 0 -1302.3876 12891.636 Loop time of 1.57743 on 1 procs for 110 steps with 313 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 = -1207.6562143502 -1302.38634306797 -1302.38759217546 Force two-norm initial, final = 158.82421 0.16129581 Force max component initial, final = 47.876256 0.062687504 Final line search alpha, max atom move = 1.0000000 0.062687504 Iterations, force evaluations = 110 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 99.49 Neigh | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.07 Comm | 0.0045089 | 0.0045089 | 0.0045089 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00241 | | | 0.15 Nlocal: 313.000 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337.00 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28052.0 ave 28052 max 28052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28052 Ave neighs/atom = 89.623003 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -1302.3876 0 -1302.3876 12891.636 3652.0407 388 0 -1317.6419 0 -1317.6419 -20189.538 3710.6864 Loop time of 1.79551 on 1 procs for 278 steps with 313 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1302.38759217546 -1317.64085945549 -1317.6418720169 Force two-norm initial, final = 198.39996 3.7872011 Force max component initial, final = 189.02937 2.7726539 Final line search alpha, max atom move = 0.00098247355 0.0027240591 Iterations, force evaluations = 278 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7698 | 1.7698 | 1.7698 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058431 | 0.0058431 | 0.0058431 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01986 | | | 1.11 Nlocal: 313.000 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337.00 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28274.0 ave 28274 max 28274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28274 Ave neighs/atom = 90.332268 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1317.6419 0 -1317.6419 -20189.538 Loop time of 1.90001e-06 on 1 procs for 0 steps with 313 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 313.000 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691.00 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30800.0 ave 30800 max 30800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30800 Ave neighs/atom = 98.402556 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) = 4.569 | 4.569 | 4.569 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 -1317.6419 -1317.6419 12.230501 77.976433 3.8908695 -20189.538 -20189.538 1126.7408 -62473.805 778.44989 2.3362123 348.18522 Loop time of 1.70001e-06 on 1 procs for 0 steps with 313 atoms 176.5% 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 | | 1.7e-06 | | |100.00 Nlocal: 313.000 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691.00 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400.0 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30800.0 ave 30800 max 30800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30800 Ave neighs/atom = 98.402556 Neighbor list builds = 0 Dangerous builds = 0 313 -1317.6418720169 eV 2.33621231128565 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03