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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -37.493325 0.0000000) to (17.673171 37.493325 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7206676 4.6040913 4.0545035 Created 229 atoms using lattice units in orthogonal box = (0.0000000 -37.493325 0.0000000) to (17.673171 37.493325 4.0545035) create_atoms CPU = 0.002 seconds 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7206676 4.6040913 4.0545035 Created 229 atoms using lattice units in orthogonal box = (0.0000000 -37.493325 0.0000000) to (17.673171 37.493325 4.0545035) create_atoms CPU = 0.002 seconds 229 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 451 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1783.1901 0 -1783.1901 2909.8314 151 0 -1810.396 0 -1810.396 -58468.894 Loop time of 2.45742 on 1 procs for 151 steps with 451 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1783.19009109259 -1810.39429194439 -1810.39599072081 Force two-norm initial, final = 24.321195 0.15613006 Force max component initial, final = 7.0966014 0.042760487 Final line search alpha, max atom move = 1.0000000 0.042760487 Iterations, force evaluations = 151 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3955 | 2.3955 | 2.3955 | 0.0 | 97.48 Neigh | 0.010686 | 0.010686 | 0.010686 | 0.0 | 0.43 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02246 | | | 0.91 Nlocal: 451.000 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530.00 ave 4530 max 4530 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: 70726.0 ave 70726 max 70726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70726 Ave neighs/atom = 156.82040 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -1810.396 0 -1810.396 -58468.894 5373.2385 685 0 -1835.6361 0 -1835.6361 -1709.1849 4830.3115 Loop time of 5.4887 on 1 procs for 534 steps with 451 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 = -1810.39599072081 -1835.63466321371 -1835.63610167227 Force two-norm initial, final = 287.54117 4.5507015 Force max component initial, final = 247.82370 3.1862517 Final line search alpha, max atom move = 0.00040322285 0.0012847695 Iterations, force evaluations = 534 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2158 | 5.2158 | 5.2158 | 0.0 | 95.03 Neigh | 0.01157 | 0.01157 | 0.01157 | 0.0 | 0.21 Comm | 0.058999 | 0.058999 | 0.058999 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2023 | | | 3.69 Nlocal: 451.000 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4700.00 ave 4700 max 4700 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: 73730.0 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 163.48115 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1835.6361 0 -1835.6361 -1709.1849 Loop time of 6.616e-06 on 1 procs for 0 steps with 451 atoms 181.4% 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 | | 6.616e-06 | | |100.00 Nlocal: 451.000 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806.00 ave 4806 max 4806 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: 74818.0 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 165.89357 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.633 | 4.633 | 4.633 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 -1835.6361 -1835.6361 16.031184 74.986649 4.0181448 -1709.1849 -1709.1849 -958.66401 -3582.6717 -586.21881 2.2098038 1452.1672 Loop time of 7.157e-06 on 1 procs for 0 steps with 451 atoms 279.4% 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 | | 7.157e-06 | | |100.00 Nlocal: 451.000 ave 451 max 451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806.00 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37409.0 ave 37409 max 37409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74818.0 ave 74818 max 74818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74818 Ave neighs/atom = 165.89357 Neighbor list builds = 0 Dangerous builds = 0 451 -1835.63610167227 eV 2.20980378971491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08