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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0.0000000 -38.965059 0.0000000) to (18.368305 38.965059 4.4549683) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4024426 5.3481453 4.4549683 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -38.965059 0.0000000) to (18.368305 38.965059 4.4549683) create_atoms CPU = 0.001 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4024426 5.3481453 4.4549683 Created 206 atoms using lattice units in orthogonal box = (0.0000000 -38.965059 0.0000000) to (18.368305 38.965059 4.4549683) create_atoms CPU = 0.001 seconds 206 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, 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 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 410 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_230319944007_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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2631.7921 0 -2631.7921 80742.446 46 0 -2773.1524 0 -2773.1524 27147.455 Loop time of 0.366161 on 1 procs for 46 steps with 410 atoms 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2631.792065446 -2773.15039902945 -2773.15242507399 Force two-norm initial, final = 243.63027 0.18643585 Force max component initial, final = 74.576160 0.031752395 Final line search alpha, max atom move = 1.0000000 0.031752395 Iterations, force evaluations = 46 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3616 | 0.3616 | 0.3616 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002637 | 0.002637 | 0.002637 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001926 | | | 0.53 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793.00 ave 3793 max 3793 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: 56308.0 ave 56308 max 56308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56308 Ave neighs/atom = 137.33659 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2773.1524 0 -2773.1524 27147.455 6377.0382 55 0 -2773.8981 0 -2773.8981 -314.45029 6444.0216 Loop time of 0.0374777 on 1 procs for 9 steps with 410 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 = -2773.152425074 -2773.89750660554 -2773.89807160633 Force two-norm initial, final = 197.14606 2.6636319 Force max component initial, final = 156.43684 2.0578960 Final line search alpha, max atom move = 0.00024259876 0.00049924303 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035606 | 0.035606 | 0.035606 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033824 | 0.00033824 | 0.00033824 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001533 | | | 4.09 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798.00 ave 3798 max 3798 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: 57040.0 ave 57040 max 57040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57040 Ave neighs/atom = 139.12195 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2773.8981 0 -2773.8981 -314.45029 Loop time of 1.927e-06 on 1 procs for 0 steps with 410 atoms 103.8% 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 | | 1.927e-06 | | |100.00 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762.00 ave 3762 max 3762 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: 56580.0 ave 56580 max 56580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56580 Ave neighs/atom = 138.00000 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.603 | 4.603 | 4.603 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 -2773.8981 -2773.8981 18.412254 78.573725 4.4542305 -314.45029 -314.45029 -394.32326 -37.45785 -511.56977 2.4537105 329.61725 Loop time of 2.046e-06 on 1 procs for 0 steps with 410 atoms 195.5% 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 | | 2.046e-06 | | |100.00 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762.00 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28290.0 ave 28290 max 28290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56580.0 ave 56580 max 56580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56580 Ave neighs/atom = 138.00000 Neighbor list builds = 0 Dangerous builds = 0 410 -2773.89807160633 eV 2.45371053180397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00