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 = 3.6110509 3.6110509 3.6110509 Created orthogonal box = (0.0000000 -38.385998 0.0000000) to (38.385998 38.385998 3.6110509) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0954864 5.0954864 3.6110509 Created 451 atoms using lattice units in orthogonal box = (0.0000000 -38.385998 0.0000000) to (38.385998 38.385998 3.6110509) create_atoms CPU = 0.001 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0954864 5.0954864 3.6110509 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -38.385998 0.0000000) to (38.385998 38.385998 3.6110509) create_atoms CPU = 0.001 seconds 453 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 903 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_984358344196_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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.813 | 5.813 | 5.813 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3201.9327 0 -3201.9327 89669.328 203 0 -3747.9938 0 -3747.9938 -97.592502 Loop time of 10.8 on 1 procs for 203 steps with 903 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 = -3201.93273977395 -3747.9906370131 -3747.99377665349 Force two-norm initial, final = 681.21486 0.31514763 Force max component initial, final = 183.30060 0.11706631 Final line search alpha, max atom move = 1.0000000 0.11706631 Iterations, force evaluations = 203 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 97.63 Neigh | 0.14723 | 0.14723 | 0.14723 | 0.0 | 1.36 Comm | 0.069575 | 0.069575 | 0.069575 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03938 | | | 0.36 Nlocal: 903.000 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11424.0 ave 11424 max 11424 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: 342426.0 ave 342426 max 342426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342426 Ave neighs/atom = 379.20930 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.826 | 5.826 | 5.826 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203 0 -3747.9938 0 -3747.9938 -97.592502 10641.657 208 0 -3748.0799 0 -3748.0799 73.449677 10640.429 Loop time of 0.214372 on 1 procs for 5 steps with 903 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 = -3747.9937766535 -3748.07858562919 -3748.0799449348 Force two-norm initial, final = 37.969072 3.6736067 Force max component initial, final = 31.309602 2.4088392 Final line search alpha, max atom move = 0.00031249576 0.00075275204 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20776 | 0.20776 | 0.20776 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012208 | 0.0012208 | 0.0012208 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005389 | | | 2.51 Nlocal: 903.000 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11417.0 ave 11417 max 11417 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: 342702.0 ave 342702 max 342702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342702 Ave neighs/atom = 379.51495 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.964 | 5.964 | 5.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3748.0799 0 -3748.0799 73.449677 Loop time of 3.461e-06 on 1 procs for 0 steps with 903 atoms 144.5% 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 | | 3.461e-06 | | |100.00 Nlocal: 903.000 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11445.0 ave 11445 max 11445 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: 342518.0 ave 342518 max 342518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342518 Ave neighs/atom = 379.31118 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.964 | 5.964 | 5.964 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 -3748.0799 -3748.0799 38.268761 76.689972 3.625569 73.449677 73.449677 -361.6018 324.2433 257.70753 2.1145211 48.623345 Loop time of 3.868e-06 on 1 procs for 0 steps with 903 atoms 181.0% 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 | | 3.868e-06 | | |100.00 Nlocal: 903.000 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11445.0 ave 11445 max 11445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171259.0 ave 171259 max 171259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342518.0 ave 342518 max 342518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342518 Ave neighs/atom = 379.31118 Neighbor list builds = 0 Dangerous builds = 0 903 -3748.0799449348 eV 2.11452113424295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11