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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -30.443127 0.0000000) to (30.443127 30.443127 2.8638485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0411231 4.0411231 2.8638485 Created 226 atoms using lattice units in orthogonal box = (0.0000000 -30.443127 0.0000000) to (30.443127 30.443127 2.8638485) create_atoms CPU = 0.002 seconds 226 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0411231 4.0411231 2.8638485 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.443127 0.0000000) to (30.443127 30.443127 2.8638485) create_atoms CPU = 0.001 seconds 227 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 6 11 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 448 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_147603128437_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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 6 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.347 | 5.347 | 5.347 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1500.0294 0 -1500.0294 99894.086 79 0 -1864.6014 0 -1864.6014 -9842.4275 Loop time of 5.36227 on 1 procs for 79 steps with 448 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 = -1500.02935898636 -1864.59973960457 -1864.60135974164 Force two-norm initial, final = 694.79563 0.15817718 Force max component initial, final = 309.93376 0.015692631 Final line search alpha, max atom move = 1.0000000 0.015692631 Iterations, force evaluations = 79 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2888 | 5.2888 | 5.2888 | 0.0 | 98.63 Neigh | 0.027402 | 0.027402 | 0.027402 | 0.0 | 0.51 Comm | 0.032056 | 0.032056 | 0.032056 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01404 | | | 0.26 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10200.0 ave 10200 max 10200 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: 270028.0 ave 270028 max 270028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270028 Ave neighs/atom = 602.74107 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 6 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -1864.6014 0 -1864.6014 -9842.4275 5308.338 132 0 -1867.5557 0 -1867.5557 680.5578 5270.8884 Loop time of 2.31343 on 1 procs for 53 steps with 448 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 = -1864.60135974164 -1867.55488124381 -1867.55573707126 Force two-norm initial, final = 108.90723 4.6619904 Force max component initial, final = 101.60663 3.5903427 Final line search alpha, max atom move = 0.0014566735 0.0052299569 Iterations, force evaluations = 53 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2394 | 2.2394 | 2.2394 | 0.0 | 96.80 Neigh | 0.027241 | 0.027241 | 0.027241 | 0.0 | 1.18 Comm | 0.012385 | 0.012385 | 0.012385 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03437 | | | 1.49 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10143.0 ave 10143 max 10143 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: 272494.0 ave 272494 max 272494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272494 Ave neighs/atom = 608.24554 Neighbor list builds = 1 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 6 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.485 | 5.485 | 5.485 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1867.5557 0 -1867.5557 680.5578 Loop time of 6.956e-06 on 1 procs for 0 steps with 448 atoms 186.9% 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 | | 6.956e-06 | | |100.00 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113.0 ave 10113 max 10113 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: 272130.0 ave 272130 max 272130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272130 Ave neighs/atom = 607.43304 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 6 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.485 | 5.485 | 5.485 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 -1867.5557 -1867.5557 31.134873 61.964504 2.7320821 680.5578 680.5578 1116.1441 256.34985 669.17943 2.3540887 175.93149 Loop time of 6.836e-06 on 1 procs for 0 steps with 448 atoms 292.6% 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 | | 6.836e-06 | | |100.00 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113.0 ave 10113 max 10113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136065.0 ave 136065 max 136065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272130.0 ave 272130 max 272130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272130 Ave neighs/atom = 607.43304 Neighbor list builds = 0 Dangerous builds = 0 448 -1867.55573707126 eV 2.35408871011842 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08