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 = 4.0397985 4.0397985 4.0397985 Created orthogonal box = (0.0000000 -42.369764 0.0000000) to (51.892151 42.369764 9.8954449) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6044555 6.1628747 6.5969632 Created 1316 atoms using lattice units in orthogonal box = (0.0000000 -42.369764 0.0000000) to (51.892151 42.369764 9.8954449) create_atoms CPU = 0.002 seconds 1316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6044555 6.1628747 6.5969632 Created 1322 atoms using lattice units in orthogonal box = (0.0000000 -42.369764 0.0000000) to (51.892151 42.369764 9.8954449) create_atoms CPU = 0.002 seconds 1322 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 9 15 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 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2614 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_279544746097_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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 13.21 | 13.21 | 13.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7040.8782 0 -7040.8782 15856.747 92 0 -7500.8849 0 -7500.8849 -4414.791 Loop time of 6.05361 on 1 procs for 92 steps with 2614 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 = -7040.87815646181 -7500.877653748 -7500.88491110651 Force two-norm initial, final = 332.44091 0.26554424 Force max component initial, final = 59.675896 0.027576997 Final line search alpha, max atom move = 1.0000000 0.027576997 Iterations, force evaluations = 92 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7843 | 5.7843 | 5.7843 | 0.0 | 95.55 Neigh | 0.22312 | 0.22312 | 0.22312 | 0.0 | 3.69 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02144 | | | 0.35 Nlocal: 2614.00 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13923.0 ave 13923 max 13923 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: 1.04979e+06 ave 1.04979e+06 max 1.04979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1049788 Ave neighs/atom = 401.60214 Neighbor list builds = 4 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -7500.8849 0 -7500.8849 -4414.791 43513.401 98 0 -7501.6383 0 -7501.6383 -112.20061 43260.035 Loop time of 0.334316 on 1 procs for 6 steps with 2614 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 = -7500.8849111065 -7501.63458838478 -7501.63825843472 Force two-norm initial, final = 259.31856 6.0428041 Force max component initial, final = 222.86874 5.0295391 Final line search alpha, max atom move = 6.2981135e-05 0.00031676608 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32863 | 0.32863 | 0.32863 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091352 | 0.00091352 | 0.00091352 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004769 | | | 1.43 Nlocal: 2614.00 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13842.0 ave 13842 max 13842 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: 1.04415e+06 ave 1.04415e+06 max 1.04415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1044150 Ave neighs/atom = 399.44529 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 12.34 | 12.34 | 12.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7501.6383 0 -7501.6383 -112.20061 Loop time of 2.369e-06 on 1 procs for 0 steps with 2614 atoms 211.1% 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 | | 2.369e-06 | | |100.00 Nlocal: 2614.00 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13810.0 ave 13810 max 13810 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: 1.06224e+06 ave 1.06224e+06 max 1.06224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1062238 Ave neighs/atom = 406.36496 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 12.34 | 12.34 | 12.34 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 -7501.6383 -7501.6383 51.629492 84.514184 9.9142395 -112.20061 -112.20061 -118.44621 -185.77841 -32.377212 2.6080481 2700.5798 Loop time of 2.726e-06 on 1 procs for 0 steps with 2614 atoms 256.8% 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 | | 2.726e-06 | | |100.00 Nlocal: 2614.00 ave 2614 max 2614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13810.0 ave 13810 max 13810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531119.0 ave 531119 max 531119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06224e+06 ave 1.06224e+06 max 1.06224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1062238 Ave neighs/atom = 406.36496 Neighbor list builds = 0 Dangerous builds = 0 2614 -7501.63825843472 eV 2.6080481040754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07