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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -49.555135 0.0000000) to (13.486218 49.555135 8.8288024) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7798079 5.5057256 5.8858683 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -49.555135 0.0000000) to (13.486218 49.555135 8.8288024) create_atoms CPU = 0.001 seconds 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7798079 5.5057256 5.8858683 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -49.555135 0.0000000) to (13.486218 49.555135 8.8288024) create_atoms CPU = 0.001 seconds 507 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 999 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_492310898779_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.571 | 4.571 | 4.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4201.1786 0 -4201.1786 1439.301 72 0 -4229.0585 0 -4229.0585 -10979.266 Loop time of 4.8695 on 1 procs for 72 steps with 999 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 = -4201.17860273103 -4229.05481109597 -4229.05845936395 Force two-norm initial, final = 30.312302 0.18749793 Force max component initial, final = 7.0488456 0.046918276 Final line search alpha, max atom move = 1.0000000 0.046918276 Iterations, force evaluations = 72 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8486 | 4.8486 | 4.8486 | 0.0 | 99.57 Neigh | 0.0064279 | 0.0064279 | 0.0064279 | 0.0 | 0.13 Comm | 0.0063169 | 0.0063169 | 0.0063169 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008105 | | | 0.17 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 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: 77404.0 ave 77404 max 77404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77404 Ave neighs/atom = 77.481481 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.570 | 4.570 | 4.570 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -4229.0585 0 -4229.0585 -10979.266 11800.778 76 0 -4229.1893 0 -4229.1893 -4084.607 11749.519 Loop time of 0.261079 on 1 procs for 4 steps with 999 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 = -4229.05845936395 -4229.18827595439 -4229.18925988198 Force two-norm initial, final = 81.204098 0.20331291 Force max component initial, final = 65.137251 0.044018994 Final line search alpha, max atom move = 0.00024810437 1.0921305e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2593 | 0.2593 | 0.2593 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028834 | 0.00028834 | 0.00028834 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00149 | | | 0.57 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3942.00 ave 3942 max 3942 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: 77386.0 ave 77386 max 77386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77386 Ave neighs/atom = 77.463463 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.708 | 4.708 | 4.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4229.1893 0 -4229.1893 -4084.607 Loop time of 2.384e-06 on 1 procs for 0 steps with 999 atoms 167.8% 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 | | 2.384e-06 | | |100.00 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3942.00 ave 3942 max 3942 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: 77450.0 ave 77450 max 77450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77450 Ave neighs/atom = 77.527528 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 ghost atom cutoff = 6 binsize = 3, bins = 5 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.708 | 4.708 | 4.708 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 -4229.1893 -4229.1893 13.468028 99.11027 8.8023255 -4084.607 -4084.607 -2.1095954 -12251.716 0.0045557669 2.2989084 457.74595 Loop time of 2.213e-06 on 1 procs for 0 steps with 999 atoms 225.9% 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 | | 2.213e-06 | | |100.00 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3942.00 ave 3942 max 3942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38725.0 ave 38725 max 38725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77450.0 ave 77450 max 77450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77450 Ave neighs/atom = 77.527528 Neighbor list builds = 0 Dangerous builds = 0 999 -4229.18925988198 eV 2.2989084395981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05