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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -63.788328 0.0000000) to (36.826124 63.788328 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6655575 5.7242695 6.2546061 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6655575 5.7242695 6.2546061 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 38 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2466 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10390.449 0 -10390.449 -3061.7319 518 0 -10455.608 0 -10455.608 -10619.51 Loop time of 86.3498 on 1 procs for 518 steps with 2466 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10390.4485043156 -10455.5981500591 -10455.6083319497 Force two-norm initial, final = 30.376153 0.41029335 Force max component initial, final = 8.9485806 0.12811380 Final line search alpha, max atom move = 0.33353940 0.042730998 Iterations, force evaluations = 518 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.103 | 86.103 | 86.103 | 0.0 | 99.71 Neigh | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.14 Comm | 0.069355 | 0.069355 | 0.069355 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05459 | | | 0.06 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 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: 272558.0 ave 272558 max 272558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272558 Ave neighs/atom = 110.52636 Neighbor list builds = 14 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 : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.108 | 6.108 | 6.108 Mbytes Step Temp E_pair E_mol TotEng Press Volume 518 0 -10455.608 0 -10455.608 -10619.51 29385.101 541 0 -10465.923 0 -10465.923 2269.4752 29142.618 Loop time of 2.65848 on 1 procs for 23 steps with 2466 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 = -10455.6083319496 -10465.9211897685 -10465.9232304559 Force two-norm initial, final = 799.40510 16.896759 Force max component initial, final = 753.23439 12.364434 Final line search alpha, max atom move = 0.0042651689 0.052736398 Iterations, force evaluations = 23 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6507 | 2.6507 | 2.6507 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014676 | 0.0014676 | 0.0014676 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006289 | | | 0.24 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391.00 ave 9391 max 9391 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: 272502.0 ave 272502 max 272502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272502 Ave neighs/atom = 110.50365 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.863 | 5.863 | 5.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10465.923 0 -10465.923 2269.4752 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2466 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370.00 ave 9370 max 9370 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: 274766.0 ave 274766 max 274766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274766 Ave neighs/atom = 111.42174 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) = 5.863 | 5.863 | 5.863 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 -10465.923 -10465.923 36.022428 127.57666 6.3413886 2269.4752 2269.4752 664.92551 5514.3292 629.1708 2.2049391 3612.9056 Loop time of 3.10002e-06 on 1 procs for 0 steps with 2466 atoms 419.4% 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 | | 3.1e-06 | | |100.00 Nlocal: 2466.00 ave 2466 max 2466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370.00 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137383.0 ave 137383 max 137383 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274766.0 ave 274766 max 274766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274766 Ave neighs/atom = 111.42174 Neighbor list builds = 0 Dangerous builds = 0 2466 -10465.9232304559 eV 2.20493910566748 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:29