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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -44.524224 0.0000000) to (15.740414 44.524224 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7990998 4.6863803 5.1068646 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -44.524224 0.0000000) to (15.740414 44.524224 5.1068646) create_atoms CPU = 0.001 seconds 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7990998 4.6863803 5.1068646 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -44.524224 0.0000000) to (15.740414 44.524224 5.1068646) create_atoms CPU = 0.001 seconds 306 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 30 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 600 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_150993986463_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.510 | 4.510 | 4.510 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2518.2992 0 -2518.2992 -406.79216 194 0 -2539.1579 0 -2539.1579 -16833.952 Loop time of 8.3935 on 1 procs for 194 steps with 600 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2518.29917681963 -2539.15588970816 -2539.15788641427 Force two-norm initial, final = 23.970112 0.12866931 Force max component initial, final = 5.3570982 0.020459599 Final line search alpha, max atom move = 1.0000000 0.020459599 Iterations, force evaluations = 194 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3456 | 8.3456 | 8.3456 | 0.0 | 99.43 Neigh | 0.014433 | 0.014433 | 0.014433 | 0.0 | 0.17 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01532 | | | 0.18 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544.00 ave 3544 max 3544 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: 45888.0 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45888 Ave neighs/atom = 76.480000 Neighbor list builds = 3 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194 0 -2539.1579 0 -2539.1579 -16833.952 7158.0849 207 0 -2539.8946 0 -2539.8946 1318.1223 7080.0188 Loop time of 0.329023 on 1 procs for 13 steps with 600 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 = -2539.15788641427 -2539.89458747721 -2539.89462034631 Force two-norm initial, final = 134.14733 0.46015523 Force max component initial, final = 126.64871 0.17256592 Final line search alpha, max atom move = 0.0014447754 0.00024931899 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32631 | 0.32631 | 0.32631 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047102 | 0.00047102 | 0.00047102 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002246 | | | 0.68 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302.00 ave 3302 max 3302 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: 45116.0 ave 45116 max 45116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45116 Ave neighs/atom = 75.193333 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.647 | 4.647 | 4.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2539.8946 0 -2539.8946 1318.1223 Loop time of 1.932e-06 on 1 procs for 0 steps with 600 atoms 207.0% 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 | | 1.932e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 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: 45264.0 ave 45264 max 45264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45264 Ave neighs/atom = 75.440000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.647 | 4.647 | 4.647 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 -2539.8946 -2539.8946 15.555476 89.048449 5.1112219 1318.1223 1318.1223 38.592077 3891.2098 24.564834 2.3968233 884.2578 Loop time of 1.875e-06 on 1 procs for 0 steps with 600 atoms 160.0% 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 | | 1.875e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22632.0 ave 22632 max 22632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45264.0 ave 45264 max 45264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45264 Ave neighs/atom = 75.440000 Neighbor list builds = 0 Dangerous builds = 0 600 -2539.89462034631 eV 2.39682325023468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09