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 = 2.5709721 2.5709721 2.5709721 Created orthogonal box = (0.0000000 -27.690217 0.0000000) to (13.845109 27.690217 2.5709721) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3419228 3.3419228 2.5709721 Created 231 atoms using lattice units in orthogonal box = (0.0000000 -27.690217 0.0000000) to (13.845109 27.690217 2.5709721) create_atoms CPU = 0.001 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3419228 3.3419228 2.5709721 Created 233 atoms using lattice units in orthogonal box = (0.0000000 -27.690217 0.0000000) to (13.845109 27.690217 2.5709721) create_atoms CPU = 0.000 seconds 233 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 13 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 461 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_122703700223_003#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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.771 | 5.771 | 5.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1449.3413 0 1449.3413 19432394 3 0 1369.3603 0 1369.3603 19294765 Loop time of 1.01078 on 1 procs for 3 steps with 461 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1449.34131112738 1369.36029507547 1369.36029507547 Force two-norm initial, final = 373.11780 73.514019 Force max component initial, final = 114.31725 18.667691 Final line search alpha, max atom move = 1.2350801e-12 2.3056093e-11 Iterations, force evaluations = 3 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040679 | 0.0040679 | 0.0040679 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001829 | | | 0.18 Nlocal: 461.000 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11684.0 ave 11684 max 11684 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: 350708.0 ave 350708 max 350708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350708 Ave neighs/atom = 760.75488 Neighbor list builds = 0 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 3 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.771 | 5.771 | 5.771 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3 0 1369.3603 0 1369.3603 19294765 1971.2881 4 0 1369.3603 0 1369.3603 19294765 1971.2881 Loop time of 0.974807 on 1 procs for 1 steps with 461 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1369.36029507548 1369.36029507548 1369.36029507548 Force two-norm initial, final = 41118.819 41118.819 Force max component initial, final = 23757.423 23757.423 Final line search alpha, max atom move = 4.9001662e-18 1.1641532e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96096 | 0.96096 | 0.96096 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029698 | 0.0029698 | 0.0029698 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01088 | | | 1.12 Nlocal: 461.000 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11684.0 ave 11684 max 11684 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: 350932.0 ave 350932 max 350932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350932 Ave neighs/atom = 761.24078 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.909 | 5.909 | 5.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1369.3603 0 1369.3603 19294765 Loop time of 1.751e-06 on 1 procs for 0 steps with 461 atoms 171.3% 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 | | 1.751e-06 | | |100.00 Nlocal: 461.000 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11684.0 ave 11684 max 11684 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: 350932.0 ave 350932 max 350932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350932 Ave neighs/atom = 761.24078 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 5.909 | 5.909 | 5.909 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 1369.3603 1369.3603 13.845109 55.380435 2.5709721 19294765 19294765 19308991 19292847 19282458 1.4306929 160.43011 Loop time of 2.33e-06 on 1 procs for 0 steps with 461 atoms 300.4% 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 | | 2.33e-06 | | |100.00 Nlocal: 461.000 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11684.0 ave 11684 max 11684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175466.0 ave 175466 max 175466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350932.0 ave 350932 max 350932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350932 Ave neighs/atom = 761.24078 Neighbor list builds = 0 Dangerous builds = 0 461 1369.36029507548 eV 1.43069285165321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02