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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -39.480734 0.0000000) to (19.740367 39.480734 3.0829274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3332513 4.3332513 3.0829274 Created 164 atoms using lattice units in orthogonal box = (0.0000000 -39.480734 0.0000000) to (19.740367 39.480734 3.0829274) create_atoms CPU = 0.001 seconds 164 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3332513 4.3332513 3.0829274 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -39.480734 0.0000000) to (19.740367 39.480734 3.0829274) create_atoms CPU = 0.000 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 24 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 1 atoms, new total = 328 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.816 | 4.816 | 4.816 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -756.9701 0 -756.9701 648971.88 103 0 -2127.3792 0 -2127.3792 6413.2162 Loop time of 16.1661 on 1 procs for 103 steps with 328 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -756.970101923092 -2127.37734482041 -2127.37923472984 Force two-norm initial, final = 4526.5671 0.19545360 Force max component initial, final = 1863.3442 0.043788742 Final line search alpha, max atom move = 1.0000000 0.043788742 Iterations, force evaluations = 103 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.103 | 16.103 | 16.103 | 0.0 | 99.61 Neigh | 0.05283 | 0.05283 | 0.05283 | 0.0 | 0.33 Comm | 0.0063208 | 0.0063208 | 0.0063208 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004383 | | | 0.03 Nlocal: 328.000 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3196.00 ave 3196 max 3196 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: 24594.0 ave 24594 max 24594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24594 Ave neighs/atom = 74.981707 Neighbor list builds = 3 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -2127.3792 0 -2127.3792 6413.2162 4805.4463 124 0 -2127.7607 0 -2127.7607 -340.53069 4815.0246 Loop time of 1.97314 on 1 procs for 21 steps with 328 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 = -2127.37923472985 -2127.76030921063 -2127.76068921755 Force two-norm initial, final = 56.025102 2.1792267 Force max component initial, final = 56.008135 1.4814884 Final line search alpha, max atom move = 0.00051452393 0.00076226125 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 99.00 Neigh | 0.016469 | 0.016469 | 0.016469 | 0.0 | 0.83 Comm | 0.00064327 | 0.00064327 | 0.00064327 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002547 | | | 0.13 Nlocal: 328.000 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3201.00 ave 3201 max 3201 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: 24580.0 ave 24580 max 24580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24580 Ave neighs/atom = 74.939024 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 5.335 | 5.335 | 5.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2127.7607 0 -2127.7607 -340.53069 Loop time of 1.911e-06 on 1 procs for 0 steps with 328 atoms 209.3% 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 | | 1.911e-06 | | |100.00 Nlocal: 328.000 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3201.00 ave 3201 max 3201 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: 24568.0 ave 24568 max 24568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24568 Ave neighs/atom = 74.902439 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 5.335 | 5.335 | 5.335 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 -2127.7607 -2127.7607 19.856855 80.013272 3.0305817 -340.53069 -340.53069 -272.95314 -264.05072 -484.58819 2.5513719 375.38736 Loop time of 1.681e-06 on 1 procs for 0 steps with 328 atoms 178.5% 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 | | 1.681e-06 | | |100.00 Nlocal: 328.000 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3201.00 ave 3201 max 3201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12284.0 ave 12284 max 12284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24568.0 ave 24568 max 24568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24568 Ave neighs/atom = 74.902439 Neighbor list builds = 0 Dangerous builds = 0 328 -2127.76068921755 eV 2.55137190490882 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18