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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -57.249081 0.0000000) to (33.052772 57.249081 4.9455673) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4399246 4.5571408 4.9455673 Created 804 atoms using lattice units in orthogonal box = (0.0000000 -57.249081 0.0000000) to (33.052772 57.249081 4.9455673) create_atoms CPU = 0.002 seconds 804 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4399246 4.5571408 4.9455673 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.249081 0.0000000) to (33.052772 57.249081 4.9455673) create_atoms CPU = 0.002 seconds 806 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 = 9 31 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 0 atoms, new total = 1610 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_469343973171_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 31 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) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6327.8729 0 -6327.8729 56463.565 38 0 -6614.116 0 -6614.116 3875.6579 Loop time of 0.839842 on 1 procs for 38 steps with 1610 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6327.87286026066 -6614.11041262657 -6614.11597025013 Force two-norm initial, final = 593.77360 0.32875585 Force max component initial, final = 146.05483 0.080438338 Final line search alpha, max atom move = 1.0000000 0.080438338 Iterations, force evaluations = 38 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82622 | 0.82622 | 0.82622 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072846 | 0.0072846 | 0.0072846 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006335 | | | 0.75 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9499.00 ave 9499 max 9499 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: 269700.0 ave 269700 max 269700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269700 Ave neighs/atom = 167.51553 Neighbor list builds = 0 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 = 9 31 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.554 | 5.554 | 5.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -6614.116 0 -6614.116 3875.6579 18716.409 42 0 -6614.2576 0 -6614.2576 -7.9211989 18757.906 Loop time of 0.0894352 on 1 procs for 4 steps with 1610 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 = -6614.1159702502 -6614.25719099575 -6614.25759719057 Force two-norm initial, final = 100.79445 0.81345913 Force max component initial, final = 94.946320 0.47759420 Final line search alpha, max atom move = 0.00018792946 8.9754022e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086383 | 0.086383 | 0.086383 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054263 | 0.00054263 | 0.00054263 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00251 | | | 2.81 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477.00 ave 9477 max 9477 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: 268164.0 ave 268164 max 268164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268164 Ave neighs/atom = 166.56149 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 = 9 31 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) = 5.692 | 5.692 | 5.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6614.2576 0 -6614.2576 -7.9211989 Loop time of 2.31e-06 on 1 procs for 0 steps with 1610 atoms 129.9% 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 | | 2.31e-06 | | |100.00 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477.00 ave 9477 max 9477 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: 268076.0 ave 268076 max 268076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268076 Ave neighs/atom = 166.50683 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 = 9 31 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) = 5.692 | 5.692 | 5.692 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 -6614.2576 -6614.2576 33.019299 114.8406 4.9467623 -7.9211989 -7.9211989 -39.440067 -25.126331 40.802801 2.2467285 620.5817 Loop time of 2.499e-06 on 1 procs for 0 steps with 1610 atoms 280.1% 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 | | 2.499e-06 | | |100.00 Nlocal: 1610.00 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477.00 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134038.0 ave 134038 max 134038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268076.0 ave 268076 max 268076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268076 Ave neighs/atom = 166.50683 Neighbor list builds = 0 Dangerous builds = 0 1610 -6614.25759719057 eV 2.24672851760901 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01