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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -34.238500 0.0000000) to (24.210276 34.238500 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2724016 5.3707451 4.7943490 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -34.238500 0.0000000) to (24.210276 34.238500 4.7943490) create_atoms CPU = 0.001 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2724016 5.3707451 4.7943490 Created 206 atoms using lattice units in orthogonal box = (0.0000000 -34.238500 0.0000000) to (24.210276 34.238500 4.7943490) create_atoms CPU = 0.000 seconds 206 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 410 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.29 | 11.29 | 11.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 140285.4 0 140285.4 1.2749726e+08 131 0 -15036.581 0 -15036.581 -77725.323 Loop time of 2.24887 on 1 procs for 131 steps with 410 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 140285.395131766 -15036.5683940318 -15036.5811902099 Force two-norm initial, final = 459562.49 1.8298736 Force max component initial, final = 216156.68 0.20450906 Final line search alpha, max atom move = 0.23467272 0.047992698 Iterations, force evaluations = 131 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9977 | 1.9977 | 1.9977 | 0.0 | 88.83 Neigh | 0.20138 | 0.20138 | 0.20138 | 0.0 | 8.95 Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01178 | | | 0.52 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17170.0 ave 17170 max 17170 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: 760028.0 ave 760028 max 760028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760028 Ave neighs/atom = 1853.7268 Neighbor list builds = 6 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -15036.581 0 -15036.581 -77725.323 7948.2972 152 0 -15105.355 0 -15105.355 -696.68221 7901.5909 Loop time of 0.254779 on 1 procs for 21 steps with 410 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 = -15036.5811902099 -15105.3526973598 -15105.3553950436 Force two-norm initial, final = 4916.4826 14.543741 Force max component initial, final = 3582.0120 7.7037609 Final line search alpha, max atom move = 4.9228183e-05 0.00037924215 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20773 | 0.20773 | 0.20773 | 0.0 | 81.54 Neigh | 0.031499 | 0.031499 | 0.031499 | 0.0 | 12.36 Comm | 0.0033548 | 0.0033548 | 0.0033548 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01219 | | | 4.79 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15556.0 ave 15556 max 15556 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: 766596.0 ave 766596 max 766596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766596 Ave neighs/atom = 1869.7463 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.79 | 10.79 | 10.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15105.355 0 -15105.355 -696.68221 Loop time of 2.1e-06 on 1 procs for 0 steps with 410 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15556.0 ave 15556 max 15556 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: 766344.0 ave 766344 max 766344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766344 Ave neighs/atom = 1869.1317 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.79 | 10.79 | 10.79 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 -15105.355 -15105.355 23.948559 67.460331 4.8908765 -696.68221 -696.68221 -316.1213 -180.41213 -1593.5132 2.9134792 3075.2632 Loop time of 2.548e-06 on 1 procs for 0 steps with 410 atoms 274.7% 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 | | 2.548e-06 | | |100.00 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15556.0 ave 15556 max 15556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 383172.0 ave 383172 max 383172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 766344.0 ave 766344 max 766344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766344 Ave neighs/atom = 1869.1317 Neighbor list builds = 0 Dangerous builds = 0 410 -15105.3553950436 eV 2.91347920962248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02