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 = 3.5200244 3.5200244 3.5200244 Created orthogonal box = (0.0000000 -48.395854 0.0000000) to (13.170725 48.395854 8.6222635) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6445965 5.3769260 5.7481757 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -48.395854 0.0000000) to (13.170725 48.395854 8.6222635) create_atoms CPU = 0.003 seconds 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6445965 5.3769260 5.7481757 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -48.395854 0.0000000) to (13.170725 48.395854 8.6222635) create_atoms CPU = 0.003 seconds 507 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 4 24 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 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 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_532072268679_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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 4 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4381.106 0 -4381.106 -2489.5608 63 0 -4395.4799 0 -4395.4799 -18476.33 Loop time of 2.6969 on 1 procs for 63 steps with 992 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 = -4381.1059515305 -4395.47633959739 -4395.47986114332 Force two-norm initial, final = 9.6880457 0.19254159 Force max component initial, final = 1.9996550 0.032620510 Final line search alpha, max atom move = 1.0000000 0.032620510 Iterations, force evaluations = 63 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6367 | 2.6367 | 2.6367 | 0.0 | 97.77 Neigh | 0.028114 | 0.028114 | 0.028114 | 0.0 | 1.04 Comm | 0.01714 | 0.01714 | 0.01714 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01491 | | | 0.55 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6760.00 ave 6760 max 6760 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: 220150.0 ave 220150 max 220150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220150 Ave neighs/atom = 221.92540 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 4 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4395.4799 0 -4395.4799 -18476.33 10991.808 68 0 -4395.8268 0 -4395.8268 -6312.7544 10914.879 Loop time of 0.186192 on 1 procs for 5 steps with 992 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4395.47986114333 -4395.82674298614 -4395.82676361495 Force two-norm initial, final = 139.18544 0.26642068 Force max component initial, final = 100.43578 0.072048123 Final line search alpha, max atom move = 0.0020021478 0.00014425099 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18126 | 0.18126 | 0.18126 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003805 | | | 2.04 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6674.00 ave 6674 max 6674 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: 220450.0 ave 220450 max 220450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220450 Ave neighs/atom = 222.22782 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 4 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 5.649 | 5.649 | 5.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4395.8268 0 -4395.8268 -6312.7544 Loop time of 6.595e-06 on 1 procs for 0 steps with 992 atoms 166.8% 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 | | 6.595e-06 | | |100.00 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728.00 ave 6728 max 6728 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: 220544.0 ave 220544 max 220544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220544 Ave neighs/atom = 222.32258 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 4 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 5.649 | 5.649 | 5.649 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 -4395.8268 -4395.8268 13.126512 96.791708 8.590757 -6312.7544 -6312.7544 -10.540319 -18935.774 8.0513047 2.2714043 395.11374 Loop time of 6.685e-06 on 1 procs for 0 steps with 992 atoms 299.2% 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 | | 6.685e-06 | | |100.00 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728.00 ave 6728 max 6728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110272.0 ave 110272 max 110272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220544.0 ave 220544 max 220544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220544 Ave neighs/atom = 222.32258 Neighbor list builds = 0 Dangerous builds = 0 992 -4368.78345302935 eV 2.27140428942081 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03