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 = 4.2107185 4.2107185 4.2107185 Created orthogonal box = (0.0000000 -44.162389 0.0000000) to (54.087659 44.162389 10.314112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8838839 6.4236202 6.8760746 Created 1319 atoms using lattice units in orthogonal box = (0.0000000 -44.162389 0.0000000) to (54.087659 44.162389 10.314112) create_atoms CPU = 0.006 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8838839 6.4236202 6.8760746 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -44.162389 0.0000000) to (54.087659 44.162389 10.314112) create_atoms CPU = 0.005 seconds 1325 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 20 3 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2615 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_137572817842_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.479 | 6.479 | 6.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13337.911 0 -13337.911 -237712.7 7 0 -78268.281 0 -78268.281 -205930.79 Loop time of 3.66139 on 1 procs for 7 steps with 2615 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13337.9112596138 -78268.2811803607 -78268.2811803607 Force two-norm initial, final = 6031.8578 11393.193 Force max component initial, final = 1209.2792 2278.6270 Final line search alpha, max atom move = 7.9828308e-17 1.8189894e-13 Iterations, force evaluations = 7 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6317 | 3.6317 | 3.6317 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0133 | | | 0.36 Nlocal: 2615.00 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 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: 452512.0 ave 452512 max 452512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452512 Ave neighs/atom = 173.04474 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.479 | 6.479 | 6.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7 0 -78268.281 0 -78268.281 -205930.79 49273.405 8 0 -78268.281 0 -78268.281 -205930.79 49273.405 Loop time of 1.51832 on 1 procs for 1 steps with 2615 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -78268.2811803605 -78268.2811803605 -78268.2811803605 Force two-norm initial, final = 18820.830 18820.830 Force max component initial, final = 14663.132 14663.132 Final line search alpha, max atom move = 3.1757287e-17 4.6566129e-13 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060889 | 0.0060889 | 0.0060889 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0244 | | | 1.61 Nlocal: 2615.00 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 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: 451504.0 ave 451504 max 451504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451504 Ave neighs/atom = 172.65927 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.617 | 6.617 | 6.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -78268.281 0 -78268.281 -205930.79 Loop time of 6.415e-06 on 1 procs for 0 steps with 2615 atoms 171.5% 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 | | 6.415e-06 | | |100.00 Nlocal: 2615.00 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 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: 451504.0 ave 451504 max 451504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451504 Ave neighs/atom = 172.65927 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.617 | 6.617 | 6.617 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 -78268.281 -78268.281 54.087659 88.324777 10.314112 -205930.79 -205930.79 -72659.483 -476787.13 -68345.758 0.0044703423 2361.0662 Loop time of 6.715e-06 on 1 procs for 0 steps with 2615 atoms 253.2% 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 | | 6.715e-06 | | |100.00 Nlocal: 2615.00 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225752.0 ave 225752 max 225752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451504.0 ave 451504 max 451504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451504 Ave neighs/atom = 172.65927 Neighbor list builds = 0 Dangerous builds = 0 2615 -78017.1125746605 eV 0.00447034229989949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06