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 -45.876673 0.0000000) to (10.812386 45.876673 5.0970076) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0068811 5.0970076 5.0970076 Created 218 atoms create_atoms CPU = 0.000 seconds 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0068811 5.0970076 5.0970076 Created 218 atoms create_atoms CPU = 0.000 seconds 218 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 29 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 12 atoms, new total = 424 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 29 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) = 4.492 | 4.492 | 4.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1748.8663 0 -1748.8663 -1818.2158 145 0 -1781.3293 0 -1781.3293 -27762.321 Loop time of 2.19235 on 1 procs for 145 steps with 424 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1748.86634845106 -1781.32767213654 -1781.32927101822 Force two-norm initial, final = 25.938194 0.13191141 Force max component initial, final = 10.119898 0.027585701 Final line search alpha, max atom move = 1.0000000 0.027585701 Iterations, force evaluations = 145 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1803 | 2.1803 | 2.1803 | 0.0 | 99.45 Neigh | 0.0028423 | 0.0028423 | 0.0028423 | 0.0 | 0.13 Comm | 0.0058068 | 0.0058068 | 0.0058068 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003445 | | | 0.16 Nlocal: 424.000 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 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: 39468.0 ave 39468 max 39468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39468 Ave neighs/atom = 93.084906 Neighbor list builds = 2 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 : 145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.492 | 4.492 | 4.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145 0 -1781.3293 0 -1781.3293 -27762.321 5056.6016 157 0 -1782.4609 0 -1782.4609 2952.6902 4959.6971 Loop time of 0.110913 on 1 procs for 12 steps with 424 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 = -1781.32927101822 -1782.46045000848 -1782.46094286365 Force two-norm initial, final = 161.84774 0.58891698 Force max component initial, final = 121.89585 0.20891132 Final line search alpha, max atom move = 0.00047891721 0.00010005123 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10961 | 0.10961 | 0.10961 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002824 | 0.0002824 | 0.0002824 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001018 | | | 0.92 Nlocal: 424.000 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 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: 39688.0 ave 39688 max 39688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39688 Ave neighs/atom = 93.603774 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 29 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) = 4.630 | 4.630 | 4.630 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1782.4609 0 -1782.4609 2952.6902 Loop time of 2.10002e-06 on 1 procs for 0 steps with 424 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: 424.000 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399.00 ave 3399 max 3399 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: 40468.0 ave 40468 max 40468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40468 Ave neighs/atom = 95.443396 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) = 4.630 | 4.630 | 4.630 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 -1782.4609 -1782.4609 10.725472 91.753346 5.0398409 2952.6902 2952.6902 -66.944061 8950.1253 -25.110511 2.3469083 1266.4919 Loop time of 2.40002e-06 on 1 procs for 0 steps with 424 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 424.000 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399.00 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20234.0 ave 20234 max 20234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40468.0 ave 40468 max 40468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40468 Ave neighs/atom = 95.443396 Neighbor list builds = 0 Dangerous builds = 0 424 -1782.46094286365 eV 2.34690831998211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02