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 -34.878158 0.0000000) to (17.439079 34.878158 2.8669669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2992852 3.2992852 2.8669669 Created 148 atoms using lattice units in orthogonal box = (0.0000000 -34.878158 0.0000000) to (17.439079 34.878158 2.8669669) create_atoms CPU = 0.001 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2992852 3.2992852 2.8669669 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.878158 0.0000000) to (17.439079 34.878158 2.8669669) create_atoms CPU = 0.001 seconds 149 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 19 1 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 = 297 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 19 1 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1119.6742 0 -1119.6742 63685.436 265 0 -1189.1134 0 -1189.1134 -54657.261 Loop time of 3.0821 on 1 procs for 265 steps with 297 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 = -1119.67419126731 -1189.11228420923 -1189.11338754131 Force two-norm initial, final = 291.38301 0.15107691 Force max component initial, final = 145.00470 0.056924233 Final line search alpha, max atom move = 1.0000000 0.056924233 Iterations, force evaluations = 265 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9985 | 2.9985 | 2.9985 | 0.0 | 97.29 Neigh | 0.0063581 | 0.0063581 | 0.0063581 | 0.0 | 0.21 Comm | 0.046119 | 0.046119 | 0.046119 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03112 | | | 1.01 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3771.00 ave 3771 max 3771 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: 48044.0 ave 48044 max 48044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48044 Ave neighs/atom = 161.76431 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 19 1 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -1189.1134 0 -1189.1134 -54657.261 3487.6249 947 0 -1213.8831 0 -1213.8831 665.1465 3152.4783 Loop time of 5.0272 on 1 procs for 682 steps with 297 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 = -1189.11338754132 -1213.88200412552 -1213.88313461695 Force two-norm initial, final = 215.98177 3.2460119 Force max component initial, final = 170.43793 1.5125826 Final line search alpha, max atom move = 0.00042875222 0.00064852313 Iterations, force evaluations = 682 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7507 | 4.7507 | 4.7507 | 0.0 | 94.50 Neigh | 0.0068709 | 0.0068709 | 0.0068709 | 0.0 | 0.14 Comm | 0.063921 | 0.063921 | 0.063921 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2057 | | | 4.09 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428.00 ave 4428 max 4428 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: 49890.0 ave 49890 max 49890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49890 Ave neighs/atom = 167.97980 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 19 1 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1213.8831 0 -1213.8831 665.1465 Loop time of 6.235e-06 on 1 procs for 0 steps with 297 atoms 208.5% 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 | | 6.235e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428.00 ave 4428 max 4428 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: 49996.0 ave 49996 max 49996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49996 Ave neighs/atom = 168.33670 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 19 1 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) = 4.593 | 4.593 | 4.593 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 -1213.8831 -1213.8831 17.660257 70.508118 2.5317217 665.1465 665.1465 634.37625 777.02129 584.04196 2.2370778 781.6207 Loop time of 6.956e-06 on 1 procs for 0 steps with 297 atoms 258.8% 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 | | 6.956e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428.00 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998.0 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49996.0 ave 49996 max 49996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49996 Ave neighs/atom = 168.33670 Neighbor list builds = 0 Dangerous builds = 0 297 -1213.88313461695 eV 2.23707783889297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08