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 -33.717983 0.0000000) to (23.842215 33.717983 3.6359037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4357609 4.3127653 3.6359037 Created 686 atoms using lattice units in orthogonal box = (0.0000000 -33.717983 0.0000000) to (23.842215 33.717983 3.6359037) create_atoms CPU = 0.002 seconds 686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4357609 4.3127653 3.6359037 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -33.717983 0.0000000) to (23.842215 33.717983 3.6359037) create_atoms CPU = 0.002 seconds 694 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 = 6 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1366 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 = 6 15 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) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4201.3038 0 4201.3038 19425036 2 0 4063.7644 0 4063.7644 19309259 Loop time of 3.09107 on 1 procs for 2 steps with 1366 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4201.30378668557 4063.76442050731 4063.76442050731 Force two-norm initial, final = 447.86963 159.15683 Force max component initial, final = 62.938119 21.526102 Final line search alpha, max atom move = 2.7040502e-13 5.8207661e-12 Iterations, force evaluations = 2 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0784 | 3.0784 | 3.0784 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088159 | 0.0088159 | 0.0088159 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003892 | | | 0.13 Nlocal: 1366.00 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17090.0 ave 17090 max 17090 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: 1.03887e+06 ave 1.03887e+06 max 1.03887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038872 Ave neighs/atom = 760.52123 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 = 6 15 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 : 2 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2 0 4063.7644 0 4063.7644 19309259 5845.8888 3 0 4063.7644 0 4063.7644 19309259 5845.8888 Loop time of 2.97798 on 1 procs for 1 steps with 1366 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4063.76442050725 4063.76442050725 4063.76442050725 Force two-norm initial, final = 122030.80 122030.80 Force max component initial, final = 70744.718 70744.718 Final line search alpha, max atom move = 8.2278455e-19 5.8207661e-14 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.95 | 2.95 | 2.95 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053894 | 0.0053894 | 0.0053894 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02264 | | | 0.76 Nlocal: 1366.00 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17090.0 ave 17090 max 17090 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: 1.03884e+06 ave 1.03884e+06 max 1.03884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038840 Ave neighs/atom = 760.49780 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 = 6 15 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) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4063.7644 0 4063.7644 19309259 Loop time of 2.766e-06 on 1 procs for 0 steps with 1366 atoms 180.8% 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 | | 2.766e-06 | | |100.00 Nlocal: 1366.00 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17090.0 ave 17090 max 17090 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: 1.03884e+06 ave 1.03884e+06 max 1.03884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038840 Ave neighs/atom = 760.49780 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 = 6 15 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) = 12.13 | 12.13 | 12.13 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 4063.7644 4063.7644 23.842215 67.435967 3.6359037 19309259 19309259 19314791 19224057 19388929 1.4481615 326.3951 Loop time of 2.571e-06 on 1 procs for 0 steps with 1366 atoms 233.4% 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 | | 2.571e-06 | | |100.00 Nlocal: 1366.00 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17090.0 ave 17090 max 17090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 519420.0 ave 519420 max 519420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.03884e+06 ave 1.03884e+06 max 1.03884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038840 Ave neighs/atom = 760.49780 Neighbor list builds = 0 Dangerous builds = 0 1366 4063.76442050725 eV 1.44816148811169 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07