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 = 2.8667458 2.8667458 2.8667458 Created orthogonal box = (0.0000000 -36.487717 0.0000000) to (25.800712 36.487717 4.0541907) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7779096 4.9551220 4.0541907 Created 324 atoms using lattice units in orthogonal box = (0.0000000 -36.487717 0.0000000) to (25.800712 36.487717 4.0541907) create_atoms CPU = 0.004 seconds 324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7779096 4.9551220 4.0541907 Created 326 atoms using lattice units in orthogonal box = (0.0000000 -36.487717 0.0000000) to (25.800712 36.487717 4.0541907) 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 7 19 2 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 646 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_036303866285_000#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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.916 | 4.916 | 4.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2170.2492 0 -2170.2492 145307.99 101 0 -2743.1545 0 -2743.1545 1288.8211 Loop time of 2.07202 on 1 procs for 101 steps with 646 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.24923249743 -2743.15183405283 -2743.15446085588 Force two-norm initial, final = 1149.3925 0.23672548 Force max component initial, final = 386.90836 0.070185925 Final line search alpha, max atom move = 1.0000000 0.070185925 Iterations, force evaluations = 101 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.984 | 1.984 | 1.984 | 0.0 | 95.75 Neigh | 0.047041 | 0.047041 | 0.047041 | 0.0 | 2.27 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01781 | | | 0.86 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5614.00 ave 5614 max 5614 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: 107428.0 ave 107428 max 107428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107428 Ave neighs/atom = 166.29721 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 7 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.916 | 4.916 | 4.916 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -2743.1545 0 -2743.1545 1288.8211 7633.3038 105 0 -2743.2297 0 -2743.2297 -50.376657 7637.7213 Loop time of 0.0809669 on 1 procs for 4 steps with 646 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 = -2743.15446085588 -2743.22965758979 -2743.22968544043 Force two-norm initial, final = 50.427311 0.55191399 Force max component initial, final = 46.151195 0.30867788 Final line search alpha, max atom move = 0.0011520955 0.00035562640 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077566 | 0.077566 | 0.077566 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080877 | 0.00080877 | 0.00080877 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002592 | | | 3.20 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604.00 ave 5604 max 5604 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: 107452.0 ave 107452 max 107452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107452 Ave neighs/atom = 166.33437 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2743.2297 0 -2743.2297 -50.376657 Loop time of 6.265e-06 on 1 procs for 0 steps with 646 atoms 175.6% 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 | | 6.265e-06 | | |100.00 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604.00 ave 5604 max 5604 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: 107436.0 ave 107436 max 107436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107436 Ave neighs/atom = 166.30960 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 7 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.054 | 5.054 | 5.054 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 -2743.2297 -2743.2297 25.783214 73.166413 4.0486943 -50.376657 -50.376657 -22.162714 -64.303212 -64.664045 2.2974493 534.17713 Loop time of 6.345e-06 on 1 procs for 0 steps with 646 atoms 283.7% 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 | | 6.345e-06 | | |100.00 Nlocal: 646.000 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604.00 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53718.0 ave 53718 max 53718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107436.0 ave 107436 max 107436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107436 Ave neighs/atom = 166.30960 Neighbor list builds = 0 Dangerous builds = 0 646 -2743.22968544043 eV 2.29744931298369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02