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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -45.251846 0.0000000) to (21.330200 45.251846 5.1733334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2735883 6.2105355 5.1733334 Created 411 atoms using lattice units in orthogonal box = (0.0000000 -45.251846 0.0000000) to (21.330200 45.251846 5.1733334) create_atoms CPU = 0.001 seconds 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2735883 6.2105355 5.1733334 Created 411 atoms using lattice units in orthogonal box = (0.0000000 -45.251846 0.0000000) to (21.330200 45.251846 5.1733334) create_atoms CPU = 0.001 seconds 411 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 807 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3117.8825 0 -3117.8825 -1295.6881 360 0 -3172.7111 0 -3172.7111 -71554.764 Loop time of 3.87226 on 1 procs for 360 steps with 807 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 = -3117.88248416556 -3172.7079888173 -3172.71110190141 Force two-norm initial, final = 15.340368 0.18988466 Force max component initial, final = 5.6277288 0.020502364 Final line search alpha, max atom move = 1.0000000 0.020502364 Iterations, force evaluations = 360 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7632 | 3.7632 | 3.7632 | 0.0 | 97.18 Neigh | 0.055273 | 0.055273 | 0.055273 | 0.0 | 1.43 Comm | 0.030168 | 0.030168 | 0.030168 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02365 | | | 0.61 Nlocal: 807.000 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5332.00 ave 5332 max 5332 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: 108684.0 ave 108684 max 108684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108684 Ave neighs/atom = 134.67658 Neighbor list builds = 8 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360 0 -3172.7111 0 -3172.7111 -71554.764 9986.9228 397 0 -3183.1052 0 -3183.1052 -18211.401 9574.7657 Loop time of 0.229251 on 1 procs for 37 steps with 807 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 = -3172.71110190142 -3183.10428725242 -3183.1051799784 Force two-norm initial, final = 570.90178 1.5416026 Force max component initial, final = 475.92850 0.29071926 Final line search alpha, max atom move = 0.00022498915 6.5408680e-05 Iterations, force evaluations = 37 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22024 | 0.22024 | 0.22024 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007435 | | | 3.24 Nlocal: 807.000 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5350.00 ave 5350 max 5350 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: 108676.0 ave 108676 max 108676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108676 Ave neighs/atom = 134.66667 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3183.1052 0 -3183.1052 -18211.401 Loop time of 1.688e-06 on 1 procs for 0 steps with 807 atoms 118.5% 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 | | 1.688e-06 | | |100.00 Nlocal: 807.000 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491.00 ave 5491 max 5491 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: 112188.0 ave 112188 max 112188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112188 Ave neighs/atom = 139.01859 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.105 | 5.105 | 5.105 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 -3183.1052 -3183.1052 21.170731 90.503691 4.9971918 -18211.401 -18211.401 32.78827 -54713.981 46.990662 2.2662648 2293.045 Loop time of 1.63e-06 on 1 procs for 0 steps with 807 atoms 184.0% 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 | | 1.63e-06 | | |100.00 Nlocal: 807.000 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491.00 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56094.0 ave 56094 max 56094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112188.0 ave 112188 max 112188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112188 Ave neighs/atom = 139.01859 Neighbor list builds = 0 Dangerous builds = 0 807 -3068.97792948041 eV 2.26626481845563 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04