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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -62.187891 0.0000000) to (38.082150 62.187891 7.6937562) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4040582 4.4419922 5.1291708 Created 1175 atoms using lattice units in orthogonal box = (0.0000000 -62.187891 0.0000000) to (38.082150 62.187891 7.6937562) create_atoms CPU = 0.002 seconds 1175 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4040582 4.4419922 5.1291708 Created 1181 atoms using lattice units in orthogonal box = (0.0000000 -62.187891 0.0000000) to (38.082150 62.187891 7.6937562) create_atoms CPU = 0.002 seconds 1181 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 22 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2356 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11392.282 0 -11392.282 242101.03 332 0 -15884.799 0 -15884.799 19584.436 Loop time of 26.5824 on 1 procs for 332 steps with 2356 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 = -11392.2820872489 -15884.7831771148 -15884.7990098013 Force two-norm initial, final = 4429.8298 0.81397931 Force max component initial, final = 610.64859 0.30446003 Final line search alpha, max atom move = 0.42290835 0.12875869 Iterations, force evaluations = 332 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.626 | 25.626 | 25.626 | 0.0 | 96.40 Neigh | 0.75173 | 0.75173 | 0.75173 | 0.0 | 2.83 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08594 | | | 0.32 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15567.0 ave 15567 max 15567 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: 978446.0 ave 978446 max 978446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978446 Ave neighs/atom = 415.29966 Neighbor list builds = 14 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.41 | 12.41 | 12.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 332 0 -15884.799 0 -15884.799 19584.436 36441.455 344 0 -15894.86 0 -15894.86 -32.103522 36677 Loop time of 0.685528 on 1 procs for 12 steps with 2356 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 = -15884.7990098013 -15894.8587956159 -15894.8600598268 Force two-norm initial, final = 1465.9757 5.8630050 Force max component initial, final = 1076.7071 2.0108232 Final line search alpha, max atom move = 0.00012177448 0.00024486695 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61986 | 0.61986 | 0.61986 | 0.0 | 90.42 Neigh | 0.052751 | 0.052751 | 0.052751 | 0.0 | 7.69 Comm | 0.0024431 | 0.0024431 | 0.0024431 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01047 | | | 1.53 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15588.0 ave 15588 max 15588 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: 973788.0 ave 973788 max 973788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973788 Ave neighs/atom = 413.32258 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15894.86 0 -15894.86 -32.103522 Loop time of 2.639e-06 on 1 procs for 0 steps with 2356 atoms 189.5% 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 | | 2.639e-06 | | |100.00 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15580.0 ave 15580 max 15580 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: 974274.0 ave 974274 max 974274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974274 Ave neighs/atom = 413.52886 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 11.93 | 11.93 | 11.93 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 -15894.86 -15894.86 38.291822 125.61037 7.625394 -32.103522 -32.103522 58.398443 -88.711537 -65.997472 2.5022575 17787.556 Loop time of 2.774e-06 on 1 procs for 0 steps with 2356 atoms 288.4% 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 | | 2.774e-06 | | |100.00 Nlocal: 2356.00 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15580.0 ave 15580 max 15580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 487137.0 ave 487137 max 487137 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974274.0 ave 974274 max 974274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974274 Ave neighs/atom = 413.52886 Neighbor list builds = 0 Dangerous builds = 0 2356 -15894.8600598268 eV 2.50225752823626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28