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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -64.951723 0.0000000) to (45.927804 64.951723 5.1030893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2371091 6.0140484 5.1030893 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -64.951723 0.0000000) to (45.927804 64.951723 5.1030893) create_atoms CPU = 0.003 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2371091 6.0140484 5.1030893 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -64.951723 0.0000000) to (45.927804 64.951723 5.1030893) create_atoms CPU = 0.003 seconds 1298 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 = 16 44 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2592 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_549900287421_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 = 16 44 2 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) = 5.697 | 5.697 | 5.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10824.01 0 -10824.01 25080.883 531 0 -11078.581 0 -11078.581 417.3952 Loop time of 97.7823 on 1 procs for 531 steps with 2592 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 = -10824.0104769453 -11078.5699255338 -11078.580755666 Force two-norm initial, final = 383.29708 0.29276447 Force max component initial, final = 141.30297 0.080325561 Final line search alpha, max atom move = 0.67176321 0.053959757 Iterations, force evaluations = 531 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.366 | 97.366 | 97.366 | 0.0 | 99.57 Neigh | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.15 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1385 | | | 0.14 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9070.00 ave 9070 max 9070 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: 190054.0 ave 190054 max 190054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190054 Ave neighs/atom = 73.323302 Neighbor list builds = 10 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 = 16 44 2 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 : 531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.317 | 5.317 | 5.317 Mbytes Step Temp E_pair E_mol TotEng Press Volume 531 0 -11078.581 0 -11078.581 417.3952 30445.949 553 0 -11088.254 0 -11088.254 -2.1837413 30425.474 Loop time of 2.0835 on 1 procs for 22 steps with 2592 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 = -11078.5807556661 -11088.2502782696 -11088.2535857416 Force two-norm initial, final = 697.45630 2.1314569 Force max component initial, final = 510.19661 0.64054317 Final line search alpha, max atom move = 0.00010109506 6.4755747e-05 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0418 | 2.0418 | 2.0418 | 0.0 | 98.00 Neigh | 0.028261 | 0.028261 | 0.028261 | 0.0 | 1.36 Comm | 0.0022312 | 0.0022312 | 0.0022312 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01121 | | | 0.54 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9097.00 ave 9097 max 9097 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: 180054.0 ave 180054 max 180054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180054 Ave neighs/atom = 69.465278 Neighbor list builds = 2 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 = 16 43 2 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) = 5.454 | 5.454 | 5.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11088.254 0 -11088.254 -2.1837413 Loop time of 2.547e-06 on 1 procs for 0 steps with 2592 atoms 157.0% 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 | | 2.547e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082.00 ave 9082 max 9082 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: 179892.0 ave 179892 max 179892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179892 Ave neighs/atom = 69.402778 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 = 16 43 2 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) = 5.454 | 5.454 | 5.454 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 -11088.254 -11088.254 46.724287 127.12078 5.1224548 -2.1837413 -2.1837413 -34.315348 10.364317 17.399807 2.3391895 14906.076 Loop time of 3.137e-06 on 1 procs for 0 steps with 2592 atoms 223.1% 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 | | 3.137e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082.00 ave 9082 max 9082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89946.0 ave 89946 max 89946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179892.0 ave 179892 max 179892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179892 Ave neighs/atom = 69.402778 Neighbor list builds = 0 Dangerous builds = 0 2592 -11088.2535857417 eV 2.33918953362783 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:40