LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -33.974707 0.0000000) to (11.324902 33.974707 3.1409628) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3557317 4.3557317 3.1409628 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -33.974707 0.0000000) to (11.324902 33.974707 3.1409628) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3557317 4.3557317 3.1409628 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -33.974707 0.0000000) to (11.324902 33.974707 3.1409628) create_atoms CPU = 0.000 seconds 79 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 2 12 1 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 157 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_666830945336_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 2 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -895.48531 0 -895.48531 202994.74 96 0 -1052.0505 0 -1052.0505 37852.694 Loop time of 0.631132 on 1 procs for 96 steps with 157 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 = -895.485311657325 -1052.04949178623 -1052.05050164859 Force two-norm initial, final = 416.05839 0.18642786 Force max component initial, final = 174.79735 0.052756895 Final line search alpha, max atom move = 0.60790824 0.032071351 Iterations, force evaluations = 96 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61698 | 0.61698 | 0.61698 | 0.0 | 97.76 Neigh | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 0.62 Comm | 0.0071966 | 0.0071966 | 0.0071966 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003046 | | | 0.48 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4979.00 ave 4979 max 4979 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: 64816.0 ave 64816 max 64816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64816 Ave neighs/atom = 412.84076 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 2 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -1052.0505 0 -1052.0505 37852.694 2417.0353 604 0 -1063.3044 0 -1063.3044 -805.78135 2437.4804 Loop time of 2.24946 on 1 procs for 508 steps with 157 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 = -1052.05050164859 -1063.30364793278 -1063.30441838849 Force two-norm initial, final = 136.70973 2.8479950 Force max component initial, final = 116.60131 1.3431512 Final line search alpha, max atom move = 0.00048476948 0.00065111870 Iterations, force evaluations = 508 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 93.44 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 0.62 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.108 | | | 4.80 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 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: 64496.0 ave 64496 max 64496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64496 Ave neighs/atom = 410.80255 Neighbor list builds = 4 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 3 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.600 | 4.600 | 4.600 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1063.3044 0 -1063.3044 -805.78135 Loop time of 1.881e-06 on 1 procs for 0 steps with 157 atoms 159.5% 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 | | 1.881e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 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: 64666.0 ave 64666 max 64666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64666 Ave neighs/atom = 411.88535 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 3 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.600 | 4.600 | 4.600 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 -1063.3044 -1063.3044 11.746019 72.35432 2.868045 -805.78135 -805.78135 -738.8518 -872.33956 -806.15268 2.6131129 330.10753 Loop time of 1.821e-06 on 1 procs for 0 steps with 157 atoms 164.7% 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 | | 1.821e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32333.0 ave 32333 max 32333 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64666.0 ave 64666 max 64666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64666 Ave neighs/atom = 411.88535 Neighbor list builds = 0 Dangerous builds = 0 157 -1063.30441838849 eV 2.61311294130508 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03