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 = 3.5181211 3.5181211 3.5181211 Created orthogonal box = (0.0000000 -70.538109 0.0000000) to (40.725196 70.538109 6.0935645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4705488 5.6149739 6.0935645 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -70.538109 0.0000000) to (40.725196 70.538109 6.0935645) create_atoms CPU = 0.011 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4705488 5.6149739 6.0935645 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.538109 0.0000000) to (40.725196 70.538109 6.0935645) create_atoms CPU = 0.012 seconds 1610 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3218 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_149104665840_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.00 | 13.00 | 13.00 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12291.091 0 -12291.091 127385.14 96 0 -14070.388 0 -14070.388 6680.004 Loop time of 22.9935 on 1 procs for 96 steps with 3218 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 = -12291.0914456091 -14070.3749879392 -14070.3883610882 Force two-norm initial, final = 2700.4921 0.39370596 Force max component initial, final = 687.92752 0.084087174 Final line search alpha, max atom move = 0.80082503 0.067339114 Iterations, force evaluations = 96 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.45 | 22.45 | 22.45 | 0.0 | 97.64 Neigh | 0.40696 | 0.40696 | 0.40696 | 0.0 | 1.77 Comm | 0.078902 | 0.078902 | 0.078902 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05717 | | | 0.25 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20064.0 ave 20064 max 20064 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: 1.04754e+06 ave 1.04754e+06 max 1.04754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1047540 Ave neighs/atom = 325.52517 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.00 | 13.00 | 13.00 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -14070.388 0 -14070.388 6680.004 35009.702 100 0 -14070.817 0 -14070.817 321.21825 35136.953 Loop time of 0.826878 on 1 procs for 4 steps with 3218 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 = -14070.3883610882 -14070.8103549001 -14070.8174112848 Force two-norm initial, final = 279.56785 15.247762 Force max component initial, final = 241.25911 14.318376 Final line search alpha, max atom move = 4.5727664e-05 0.00065474587 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81591 | 0.81591 | 0.81591 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027886 | 0.0027886 | 0.0027886 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008181 | | | 0.99 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20036.0 ave 20036 max 20036 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: 1.05929e+06 ave 1.05929e+06 max 1.05929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1059288 Ave neighs/atom = 329.17589 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.51 | 12.51 | 12.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14070.817 0 -14070.817 321.21825 Loop time of 6.595e-06 on 1 procs for 0 steps with 3218 atoms 212.3% 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: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024.0 ave 20024 max 20024 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: 1.04032e+06 ave 1.04032e+06 max 1.04032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040316 Ave neighs/atom = 323.28030 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.51 | 12.51 | 12.51 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 -14070.817 -14070.817 40.744502 141.5195 6.0936682 321.21825 321.21825 87.022323 654.94146 221.69097 2.1681629 948.47574 Loop time of 6.846e-06 on 1 procs for 0 steps with 3218 atoms 277.5% 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 | | 6.846e-06 | | |100.00 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024.0 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 520158.0 ave 520158 max 520158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04032e+06 ave 1.04032e+06 max 1.04032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040316 Ave neighs/atom = 323.28030 Neighbor list builds = 0 Dangerous builds = 0 3218 -14070.8174112848 eV 2.16816290279677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26