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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -39.401812 0.0000000) to (19.700906 39.401812 3.6583664) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7553911 4.7553911 3.6583664 Created 232 atoms using lattice units in orthogonal box = (0.0000000 -39.401812 0.0000000) to (19.700906 39.401812 3.6583664) create_atoms CPU = 0.002 seconds 232 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7553911 4.7553911 3.6583664 Created 234 atoms using lattice units in orthogonal box = (0.0000000 -39.401812 0.0000000) to (19.700906 39.401812 3.6583664) create_atoms CPU = 0.001 seconds 234 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 22 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 1 atoms, new total = 465 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_807997826449_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 22 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) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1433.1614 0 -1433.1614 194105.42 183 0 -1856.4139 0 -1856.4139 -1241.578 Loop time of 2.908 on 1 procs for 183 steps with 465 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 = -1433.16144619188 -1856.41206128044 -1856.41387983973 Force two-norm initial, final = 1242.1675 0.19480600 Force max component initial, final = 684.88046 0.086433938 Final line search alpha, max atom move = 1.0000000 0.086433938 Iterations, force evaluations = 183 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8279 | 2.8279 | 2.8279 | 0.0 | 97.25 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 0.59 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02711 | | | 0.93 Nlocal: 465.000 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335.00 ave 4335 max 4335 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: 64026.0 ave 64026 max 64026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64026 Ave neighs/atom = 137.69032 Neighbor list builds = 2 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 22 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -1856.4139 0 -1856.4139 -1241.578 5679.6239 259 0 -1863.2804 0 -1863.2804 618.90007 5650.381 Loop time of 0.719524 on 1 procs for 76 steps with 465 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 = -1856.41387983973 -1863.2787480266 -1863.28037022024 Force two-norm initial, final = 198.92749 4.7069737 Force max component initial, final = 156.90679 3.6161437 Final line search alpha, max atom move = 0.00072451589 0.0026199536 Iterations, force evaluations = 76 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66761 | 0.66761 | 0.66761 | 0.0 | 92.79 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.41 Comm | 0.0080694 | 0.0080694 | 0.0080694 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02652 | | | 3.69 Nlocal: 465.000 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415.00 ave 4415 max 4415 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: 65210.0 ave 65210 max 65210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65210 Ave neighs/atom = 140.23656 Neighbor list builds = 2 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 21 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1863.2804 0 -1863.2804 618.90007 Loop time of 6.384e-06 on 1 procs for 0 steps with 465 atoms 172.3% 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 | | 6.384e-06 | | |100.00 Nlocal: 465.000 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425.00 ave 4425 max 4425 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: 65570.0 ave 65570 max 65570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65570 Ave neighs/atom = 141.01075 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 21 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) = 4.613 | 4.613 | 4.613 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 -1863.2804 -1863.2804 19.324542 76.035197 3.8455093 618.90007 618.90007 548.88779 989.34279 318.46962 2.2117026 404.86399 Loop time of 7.057e-06 on 1 procs for 0 steps with 465 atoms 212.6% 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 | | 7.057e-06 | | |100.00 Nlocal: 465.000 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425.00 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32785.0 ave 32785 max 32785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65570.0 ave 65570 max 65570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65570 Ave neighs/atom = 141.01075 Neighbor list builds = 0 Dangerous builds = 0 465 -1863.28037022024 eV 2.21170257222934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04