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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0.0000000 -36.736609 0.0000000) to (18.368305 36.736609 3.1501383) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3219541 4.3219541 3.1501383 Created 136 atoms using lattice units in orthogonal box = (0.0000000 -36.736609 0.0000000) to (18.368305 36.736609 3.1501383) create_atoms CPU = 0.001 seconds 136 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3219541 4.3219541 3.1501383 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -36.736609 0.0000000) to (18.368305 36.736609 3.1501383) create_atoms CPU = 0.001 seconds 138 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, 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 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 274 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_230319944007_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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1701.7116 0 -1701.7116 120809.09 48 0 -1850.7682 0 -1850.7682 36505.59 Loop time of 0.437591 on 1 procs for 48 steps with 274 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 = -1701.71160995982 -1850.76646757664 -1850.76821428816 Force two-norm initial, final = 253.99349 0.14769191 Force max component initial, final = 71.719258 0.038075647 Final line search alpha, max atom move = 1.0000000 0.038075647 Iterations, force evaluations = 48 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4205 | 0.4205 | 0.4205 | 0.0 | 96.09 Neigh | 0.0053303 | 0.0053303 | 0.0053303 | 0.0 | 1.22 Comm | 0.0070174 | 0.0070174 | 0.0070174 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004748 | | | 1.08 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3513.00 ave 3513 max 3513 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: 39364.0 ave 39364 max 39364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39364 Ave neighs/atom = 143.66423 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1850.7682 0 -1850.7682 36505.59 4251.3588 66 0 -1852.229 0 -1852.229 -16.089111 4311.0788 Loop time of 0.107999 on 1 procs for 18 steps with 274 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 = -1850.76821428816 -1852.22853742469 -1852.22897213137 Force two-norm initial, final = 196.45545 0.83442253 Force max component initial, final = 178.90476 0.28286100 Final line search alpha, max atom move = 0.00060568290 0.00017132407 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096142 | 0.096142 | 0.096142 | 0.0 | 89.02 Neigh | 0.0054248 | 0.0054248 | 0.0054248 | 0.0 | 5.02 Comm | 0.0017165 | 0.0017165 | 0.0017165 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004715 | | | 4.37 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645.00 ave 3645 max 3645 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: 37584.0 ave 37584 max 37584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37584 Ave neighs/atom = 137.16788 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.570 | 4.570 | 4.570 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1852.229 0 -1852.229 -16.089111 Loop time of 5.833e-06 on 1 procs for 0 steps with 274 atoms 171.4% 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 | | 5.833e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677.00 ave 3677 max 3677 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: 37536.0 ave 37536 max 37536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37536 Ave neighs/atom = 136.99270 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.570 | 4.570 | 4.570 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 -1852.229 -1852.229 18.366542 74.74422 3.140371 -16.089111 -16.089111 33.614582 -106.94144 25.05952 2.4625436 174.67855 Loop time of 7.307e-06 on 1 procs for 0 steps with 274 atoms 191.6% 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 | | 7.307e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677.00 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18768.0 ave 18768 max 18768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37536.0 ave 37536 max 37536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37536 Ave neighs/atom = 136.99270 Neighbor list builds = 0 Dangerous builds = 0 274 -1852.22897213137 eV 2.46254358181339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00