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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0.0000000 -36.342196 0.0000000) to (25.697813 36.342196 4.0380218) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7588543 4.9353600 4.0380218 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -36.342196 0.0000000) to (25.697813 36.342196 4.0380218) create_atoms CPU = 0.003 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7588543 4.9353600 4.0380218 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.342196 0.0000000) to (25.697813 36.342196 4.0380218) create_atoms CPU = 0.003 seconds 326 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 644 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_577453891941_005#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2288.562 0 -2288.562 105013.65 90 0 -2567.3542 0 -2567.3542 1880.9356 Loop time of 3.37005 on 1 procs for 90 steps with 644 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2288.56198218749 -2567.35227379326 -2567.35418276158 Force two-norm initial, final = 796.04349 0.17052737 Force max component initial, final = 276.70760 0.056741632 Final line search alpha, max atom move = 1.0000000 0.056741632 Iterations, force evaluations = 90 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2944 | 3.2944 | 3.2944 | 0.0 | 97.76 Neigh | 0.034507 | 0.034507 | 0.034507 | 0.0 | 1.02 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01709 | | | 0.51 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946.00 ave 5946 max 5946 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: 144592.0 ave 144592 max 144592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144592 Ave neighs/atom = 224.52174 Neighbor list builds = 2 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -2567.3542 0 -2567.3542 1880.9356 7542.338 93 0 -2567.3914 0 -2567.3914 232.31682 7549.8382 Loop time of 0.0995945 on 1 procs for 3 steps with 644 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2567.35418276158 -2567.38983074548 -2567.39139714808 Force two-norm initial, final = 29.884359 1.9926092 Force max component initial, final = 29.615069 1.4109473 Final line search alpha, max atom move = 0.00024206895 0.00034154652 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097153 | 0.097153 | 0.097153 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059733 | 0.00059733 | 0.00059733 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001845 | | | 1.85 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5936.00 ave 5936 max 5936 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: 144672.0 ave 144672 max 144672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144672 Ave neighs/atom = 224.64596 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.077 | 5.077 | 5.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2567.3914 0 -2567.3914 232.31682 Loop time of 6.335e-06 on 1 procs for 0 steps with 644 atoms 173.6% 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 | | 6.335e-06 | | |100.00 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5936.00 ave 5936 max 5936 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: 144428.0 ave 144428 max 144428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144428 Ave neighs/atom = 224.26708 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.077 | 5.077 | 5.077 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 -2567.3914 -2567.3914 25.68834 72.853702 4.0341309 232.31682 232.31682 263.00356 300.11933 133.82758 2.2517592 497.78147 Loop time of 7.006e-06 on 1 procs for 0 steps with 644 atoms 271.2% 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 | | 7.006e-06 | | |100.00 Nlocal: 644.000 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5936.00 ave 5936 max 5936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72214.0 ave 72214 max 72214 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144428.0 ave 144428 max 144428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144428 Ave neighs/atom = 224.26708 Neighbor list builds = 0 Dangerous builds = 0 644 -2567.39139714808 eV 2.25175915361305 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04