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 = 2.6534432 2.6534432 2.6534432 Created orthogonal box = (0.0000000 -52.535495 0.0000000) to (32.171289 52.535495 6.4995819) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7204892 3.7525354 4.3330546 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -52.535495 0.0000000) to (32.171289 52.535495 6.4995819) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7204892 3.7525354 4.3330546 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -52.535495 0.0000000) to (32.171289 52.535495 6.4995819) create_atoms CPU = 0.001 seconds 1182 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 28 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2340 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_201919462778_001#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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18236.272 0 -18236.272 170036.48 103 0 -19502.176 0 -19502.176 20574.184 Loop time of 16.858 on 1 procs for 103 steps with 2340 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 = -18236.2718163908 -19502.1607378682 -19502.1763947043 Force two-norm initial, final = 2250.2168 0.83487360 Force max component initial, final = 439.97231 0.035624615 Final line search alpha, max atom move = 0.88575390 0.031554642 Iterations, force evaluations = 103 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.766 | 16.766 | 16.766 | 0.0 | 99.45 Neigh | 0.028746 | 0.028746 | 0.028746 | 0.0 | 0.17 Comm | 0.034875 | 0.034875 | 0.034875 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02877 | | | 0.17 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10761.0 ave 10761 max 10761 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: 418080.0 ave 418080 max 418080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418080 Ave neighs/atom = 178.66667 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -19502.176 0 -19502.176 20574.184 21970.337 109 0 -19503.712 0 -19503.712 -157.6633 22036.848 Loop time of 0.824649 on 1 procs for 6 steps with 2340 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 = -19502.1763947042 -19503.7114565178 -19503.7121690141 Force two-norm initial, final = 680.89622 6.2479007 Force max component initial, final = 668.41974 4.9649858 Final line search alpha, max atom move = 6.5031530e-05 0.00032288063 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81779 | 0.81779 | 0.81779 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095867 | 0.00095867 | 0.00095867 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005902 | | | 0.72 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10699.0 ave 10699 max 10699 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: 418272.0 ave 418272 max 418272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418272 Ave neighs/atom = 178.74872 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 6.651 | 6.651 | 6.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19503.712 0 -19503.712 -157.6633 Loop time of 2.406e-06 on 1 procs for 0 steps with 2340 atoms 207.8% 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 | | 2.406e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10707.0 ave 10707 max 10707 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: 417864.0 ave 417864 max 417864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417864 Ave neighs/atom = 178.57436 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 6.651 | 6.651 | 6.651 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 -19503.712 -19503.712 32.135233 105.58548 6.4947704 -157.6633 -157.6633 -360.5719 -227.54181 115.12381 2.1381667 919.07395 Loop time of 2.532e-06 on 1 procs for 0 steps with 2340 atoms 276.5% 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 | | 2.532e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10707.0 ave 10707 max 10707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208932.0 ave 208932 max 208932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417864.0 ave 417864 max 417864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417864 Ave neighs/atom = 178.57436 Neighbor list builds = 0 Dangerous builds = 0 2340 -19503.7121690141 eV 2.13816674533978 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18