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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -36.675423 0.0000000) to (18.336280 36.675423 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0250370 4.0250370 2.8636458 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -36.675423 0.0000000) to (18.336280 36.675423 2.8636458) create_atoms CPU = 0.002 seconds 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0250370 4.0250370 2.8636458 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -36.675423 0.0000000) to (18.336280 36.675423 2.8636458) create_atoms CPU = 0.001 seconds 165 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 326 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_260546967793_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1374.0324 0 -1374.0324 16397.321 40 0 -1392.619 0 -1392.619 -4618.2776 Loop time of 6.54549 on 1 procs for 40 steps with 326 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 = -1374.03241840302 -1392.61799474102 -1392.61896395103 Force two-norm initial, final = 41.761630 0.10936676 Force max component initial, final = 18.599874 0.039763416 Final line search alpha, max atom move = 1.0000000 0.039763416 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5283 | 6.5283 | 6.5283 | 0.0 | 99.74 Neigh | 0.0054237 | 0.0054237 | 0.0054237 | 0.0 | 0.08 Comm | 0.0066915 | 0.0066915 | 0.0066915 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005068 | | | 0.08 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3540.00 ave 3540 max 3540 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: 36522.0 ave 36522 max 36522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36522 Ave neighs/atom = 112.03067 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1392.619 0 -1392.619 -4618.2776 3851.5509 46 0 -1392.6822 0 -1392.6822 1120.6022 3838.4446 Loop time of 0.69419 on 1 procs for 6 steps with 326 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1392.61896395103 -1392.68180027772 -1392.68224540294 Force two-norm initial, final = 24.119341 0.51436547 Force max component initial, final = 24.011060 0.42715874 Final line search alpha, max atom move = 0.00067333179 0.00028761956 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6915 | 0.6915 | 0.6915 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065657 | 0.00065657 | 0.00065657 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002032 | | | 0.29 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3620.00 ave 3620 max 3620 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: 36534.0 ave 36534 max 36534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36534 Ave neighs/atom = 112.06748 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1392.6822 0 -1392.6822 1120.6022 Loop time of 6.415e-06 on 1 procs for 0 steps with 326 atoms 171.5% 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 | | 6.415e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3631.00 ave 3631 max 3631 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: 36554.0 ave 36554 max 36554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36554 Ave neighs/atom = 112.12883 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.579 | 4.579 | 4.579 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 -1392.6822 -1392.6822 18.373957 73.350846 2.848049 1120.6022 1120.6022 178.66351 3077.9122 105.23103 2.31544 134.39827 Loop time of 6.685e-06 on 1 procs for 0 steps with 326 atoms 239.3% 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 | | 6.685e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3631.00 ave 3631 max 3631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18277.0 ave 18277 max 18277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36554.0 ave 36554 max 36554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36554 Ave neighs/atom = 112.12883 Neighbor list builds = 0 Dangerous builds = 0 326 -1392.68224540294 eV 2.31544000225149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07