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 = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -33.803466 0.0000000) to (11.951330 33.803466 3.9837767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9837767 4.6949259 3.9837767 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -33.803466 0.0000000) to (11.951330 33.803466 3.9837767) create_atoms CPU = 0.002 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9837767 4.6949259 3.9837767 Created 146 atoms using lattice units in orthogonal box = (0.0000000 -33.803466 0.0000000) to (11.951330 33.803466 3.9837767) create_atoms CPU = 0.001 seconds 146 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 ghost atom cutoff = 8 binsize = 4, bins = 3 17 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 290 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -949.15222 0 -949.15222 189865.04 446 0 -1159.2479 0 -1159.2479 104593.22 Loop time of 6.6105 on 1 procs for 446 steps with 290 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 = -949.152218740673 -1159.24681097961 -1159.24794835498 Force two-norm initial, final = 586.99276 0.12469486 Force max component initial, final = 243.98435 0.023222171 Final line search alpha, max atom move = 1.0000000 0.023222171 Iterations, force evaluations = 446 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4315 | 6.4315 | 6.4315 | 0.0 | 97.29 Neigh | 0.036563 | 0.036563 | 0.036563 | 0.0 | 0.55 Comm | 0.085313 | 0.085313 | 0.085313 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05715 | | | 0.86 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3900.00 ave 3900 max 3900 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: 52366.0 ave 52366 max 52366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52366 Ave neighs/atom = 180.57241 Neighbor list builds = 4 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 ghost atom cutoff = 8 binsize = 4, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 446 0 -1159.2479 0 -1159.2479 104593.22 3218.8628 524 0 -1164.9632 0 -1164.9632 -220.95366 3387.6454 Loop time of 0.735152 on 1 procs for 78 steps with 290 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 = -1159.24794835498 -1164.96214348566 -1164.96323029316 Force two-norm initial, final = 369.47276 2.5747586 Force max component initial, final = 255.74855 1.4233476 Final line search alpha, max atom move = 0.00028059324 0.00039938171 Iterations, force evaluations = 78 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69384 | 0.69384 | 0.69384 | 0.0 | 94.38 Neigh | 0.0070536 | 0.0070536 | 0.0070536 | 0.0 | 0.96 Comm | 0.0081484 | 0.0081484 | 0.0081484 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02611 | | | 3.55 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865.00 ave 3865 max 3865 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: 51118.0 ave 51118 max 51118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51118 Ave neighs/atom = 176.26897 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.589 | 4.589 | 4.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1164.9632 0 -1164.9632 -220.95366 Loop time of 6.224e-06 on 1 procs for 0 steps with 290 atoms 176.7% 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 | | 6.224e-06 | | |100.00 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3875.00 ave 3875 max 3875 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: 50946.0 ave 50946 max 50946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50946 Ave neighs/atom = 175.67586 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 ghost atom cutoff = 8 binsize = 4, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.589 | 4.589 | 4.589 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 -1164.9632 -1164.9632 12.052567 68.709601 4.0907313 -220.95366 -220.95366 279.10425 -684.14723 -257.81801 2.3051799 647.51948 Loop time of 6.595e-06 on 1 procs for 0 steps with 290 atoms 257.8% 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 | | 6.595e-06 | | |100.00 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3875.00 ave 3875 max 3875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25473.0 ave 25473 max 25473 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50946.0 ave 50946 max 50946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50946 Ave neighs/atom = 175.67586 Neighbor list builds = 0 Dangerous builds = 0 290 -1164.96323029316 eV 2.30517988835046 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08