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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0.0000000 -40.876739 0.0000000) to (28.901358 40.876739 5.7233217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1002396 6.4114027 5.7233217 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.876739 0.0000000) to (28.901358 40.876739 5.7233217) create_atoms CPU = 0.001 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1002396 6.4114027 5.7233217 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.876739 0.0000000) to (28.901358 40.876739 5.7233217) create_atoms CPU = 0.001 seconds 410 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 24 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 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 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_958395190627_001#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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2667.946 0 -2667.946 3961.1598 46 0 -2691.1811 0 -2691.1811 -6709.723 Loop time of 2.58964 on 1 procs for 46 steps with 804 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2667.94598928493 -2691.17864063461 -2691.18105418469 Force two-norm initial, final = 20.392027 0.14027744 Force max component initial, final = 4.9256306 0.022925704 Final line search alpha, max atom move = 1.0000000 0.022925704 Iterations, force evaluations = 46 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5783 | 2.5783 | 2.5783 | 0.0 | 99.56 Neigh | 0.0046215 | 0.0046215 | 0.0046215 | 0.0 | 0.18 Comm | 0.0034056 | 0.0034056 | 0.0034056 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003348 | | | 0.13 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103.00 ave 4103 max 4103 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: 68328.0 ave 68328 max 68328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68328 Ave neighs/atom = 84.985075 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2691.1811 0 -2691.1811 -6709.723 13522.987 53 0 -2691.3697 0 -2691.3697 -2199.3723 13444.064 Loop time of 0.297341 on 1 procs for 7 steps with 804 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2691.18105418469 -2691.36906913536 -2691.36966359296 Force two-norm initial, final = 66.040815 1.2503362 Force max component initial, final = 60.843470 1.0747756 Final line search alpha, max atom move = 0.00040740189 0.00043786561 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29559 | 0.29559 | 0.29559 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001462 | | | 0.49 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103.00 ave 4103 max 4103 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: 68476.0 ave 68476 max 68476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68476 Ave neighs/atom = 85.169154 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.686 | 4.686 | 4.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2691.3697 0 -2691.3697 -2199.3723 Loop time of 1.898e-06 on 1 procs for 0 steps with 804 atoms 158.1% 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 | | 1.898e-06 | | |100.00 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103.00 ave 4103 max 4103 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: 68548.0 ave 68548 max 68548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68548 Ave neighs/atom = 85.258706 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.686 | 4.686 | 4.686 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 -2691.3697 -2691.3697 28.911847 81.753478 5.6878548 -2199.3723 -2199.3723 -70.419113 -6400.4067 -127.29107 2.536219 505.53872 Loop time of 1.422e-06 on 1 procs for 0 steps with 804 atoms 211.0% 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 | | 1.422e-06 | | |100.00 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103.00 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34274.0 ave 34274 max 34274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68548.0 ave 68548 max 68548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68548 Ave neighs/atom = 85.258706 Neighbor list builds = 0 Dangerous builds = 0 804 -2691.36966359296 eV 2.53621904950771 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03