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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -66.305394 0.0000000) to (46.882130 66.305394 5.7275638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9973328 6.4322199 5.7275638 Created 1079 atoms create_atoms CPU = 0.002 seconds 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9973328 6.4322199 5.7275638 Created 1079 atoms create_atoms CPU = 0.001 seconds 1079 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2127 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7090.6771 0 -7090.6771 409.40039 45 0 -7116.0967 0 -7116.0967 -3642.2363 Loop time of 3.86646 on 1 procs for 45 steps with 2127 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 = -7090.67712674739 -7116.09043111959 -7116.09668649696 Force two-norm initial, final = 18.989538 0.20654287 Force max component initial, final = 2.4654400 0.020112535 Final line search alpha, max atom move = 1.0000000 0.020112535 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8575 | 3.8575 | 3.8575 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050288 | 0.0050288 | 0.0050288 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003968 | | | 0.10 Nlocal: 2127.00 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8573.00 ave 8573 max 8573 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: 165190.0 ave 165190 max 165190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165190 Ave neighs/atom = 77.663376 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -7116.0967 0 -7116.0967 -3642.2363 35608.7 48 0 -7116.2629 0 -7116.2629 -433.91471 35459.547 Loop time of 0.242144 on 1 procs for 3 steps with 2127 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7116.09668649696 -7116.26086279037 -7116.26286994528 Force two-norm initial, final = 112.02484 2.8825755 Force max component initial, final = 83.129829 2.6005505 Final line search alpha, max atom move = 9.2678691e-05 0.00024101562 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2409 | 0.2409 | 0.2409 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002668 | 0.0002668 | 0.0002668 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009795 | | | 0.40 Nlocal: 2127.00 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8559.00 ave 8559 max 8559 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: 167500.0 ave 167500 max 167500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167500 Ave neighs/atom = 78.749412 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.369 | 5.369 | 5.369 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7116.2629 0 -7116.2629 -433.91471 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2127 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: 2127.00 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8587.00 ave 8587 max 8587 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: 172916.0 ave 172916 max 172916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172916 Ave neighs/atom = 81.295722 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) = 5.369 | 5.369 | 5.369 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 -7116.2629 -7116.2629 46.793672 132.61079 5.7143548 -433.91471 -433.91471 117.27954 -1363.7752 -55.248471 2.5604009 1014.5141 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2127 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2127.00 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8587.00 ave 8587 max 8587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86458.0 ave 86458 max 86458 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172916.0 ave 172916 max 172916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172916 Ave neighs/atom = 81.295722 Neighbor list builds = 0 Dangerous builds = 0 2127 -7116.26286994528 eV 2.56040089104316 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04