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 = 3.6135806 3.6135806 3.6135806 Created orthogonal box = (0.0000000 -56.906724 0.0000000) to (34.848109 56.906724 8.8514286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6206628 5.5071024 5.9009524 Created 1483 atoms using lattice units in orthogonal box = (0.0000000 -56.906724 0.0000000) to (34.848109 56.906724 8.8514286) create_atoms CPU = 0.009 seconds 1483 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6206628 5.5071024 5.9009524 Created 1489 atoms using lattice units in orthogonal box = (0.0000000 -56.906724 0.0000000) to (34.848109 56.906724 8.8514286) create_atoms CPU = 0.008 seconds 1489 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 10 31 3 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2972 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_426403318662_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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10221.28 0 -10221.28 31240.983 101 0 -10495.447 0 -10495.447 2084.5136 Loop time of 7.15463 on 1 procs for 101 steps with 2972 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 = -10221.2801552608 -10495.4370460022 -10495.446930149 Force two-norm initial, final = 281.84121 0.31718768 Force max component initial, final = 104.69761 0.047423662 Final line search alpha, max atom move = 1.0000000 0.047423662 Iterations, force evaluations = 101 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7353 | 6.7353 | 6.7353 | 0.0 | 94.14 Neigh | 0.32279 | 0.32279 | 0.32279 | 0.0 | 4.51 Comm | 0.042307 | 0.042307 | 0.042307 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05427 | | | 0.76 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9947.00 ave 9947 max 9947 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: 418870.0 ave 418870 max 418870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418870 Ave neighs/atom = 140.93876 Neighbor list builds = 5 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -10495.447 0 -10495.447 2084.5136 35106.39 104 0 -10495.526 0 -10495.526 -0.25616254 35158.833 Loop time of 0.255312 on 1 procs for 3 steps with 2972 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 = -10495.446930149 -10495.5255656946 -10495.5259431291 Force two-norm initial, final = 93.990204 0.33471253 Force max component initial, final = 78.497160 0.057684119 Final line search alpha, max atom move = 0.00013827506 7.9762750e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.248 | 0.248 | 0.248 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014142 | 0.0014142 | 0.0014142 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005897 | | | 2.31 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10243.0 ave 10243 max 10243 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: 418512.0 ave 418512 max 418512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418512 Ave neighs/atom = 140.81830 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.654 | 6.654 | 6.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10495.526 0 -10495.526 -0.25616254 Loop time of 6.334e-06 on 1 procs for 0 steps with 2972 atoms 173.7% 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 | | 6.334e-06 | | |100.00 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10238.0 ave 10238 max 10238 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: 418356.0 ave 418356 max 418356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418356 Ave neighs/atom = 140.76581 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.654 | 6.654 | 6.654 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 -10495.526 -10495.526 34.90544 113.89218 8.8439734 -0.25616254 -0.25616254 -1.9794875 0.59071605 0.62028379 2.3001293 1026.4847 Loop time of 9.903e-06 on 1 procs for 0 steps with 2972 atoms 171.7% 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 | | 9.903e-06 | | |100.00 Nlocal: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10238.0 ave 10238 max 10238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209178.0 ave 209178 max 209178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418356.0 ave 418356 max 418356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418356 Ave neighs/atom = 140.76581 Neighbor list builds = 0 Dangerous builds = 0 2972 -10495.5408031291 eV 2.30012932476363 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08