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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -54.738052 0.0000000) to (27.369026 54.738052 3.5937292) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7187976 4.7187976 3.5937292 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -54.738052 0.0000000) to (27.369026 54.738052 3.5937292) create_atoms CPU = 0.001 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7187976 4.7187976 3.5937292 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -54.738052 0.0000000) to (27.369026 54.738052 3.5937292) create_atoms CPU = 0.000 seconds 466 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 930 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_262519520678_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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.990 | 4.990 | 4.990 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3457.7842 0 -3457.7842 108512.04 33 0 -3958.1156 0 -3958.1156 10665.684 Loop time of 3.39844 on 1 procs for 33 steps with 930 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3457.78415900999 -3958.11182279292 -3958.1155962799 Force two-norm initial, final = 650.33573 0.22014478 Force max component initial, final = 180.17952 0.039187416 Final line search alpha, max atom move = 1.0000000 0.039187416 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3885 | 3.3885 | 3.3885 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057534 | 0.0057534 | 0.0057534 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004212 | | | 0.12 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975.00 ave 6975 max 6975 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: 124220.0 ave 124220 max 124220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124220 Ave neighs/atom = 133.56989 Neighbor list builds = 0 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.990 | 4.990 | 4.990 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -3958.1156 0 -3958.1156 10665.684 10767.727 40 0 -3958.4791 0 -3958.4791 31.360879 10836.864 Loop time of 0.552126 on 1 procs for 7 steps with 930 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 = -3958.1155962799 -3958.47811109007 -3958.47909142781 Force two-norm initial, final = 133.18123 1.6538420 Force max component initial, final = 100.50650 1.3421471 Final line search alpha, max atom move = 0.00012215811 0.00016395414 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54912 | 0.54912 | 0.54912 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052799 | 0.00052799 | 0.00052799 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002477 | | | 0.45 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995.00 ave 6995 max 6995 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: 123604.0 ave 123604 max 123604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123604 Ave neighs/atom = 132.90753 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3958.4791 0 -3958.4791 31.360879 Loop time of 2.111e-06 on 1 procs for 0 steps with 930 atoms 189.5% 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 | | 2.111e-06 | | |100.00 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000.00 ave 7000 max 7000 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: 123524.0 ave 123524 max 123524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123524 Ave neighs/atom = 132.82151 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.128 | 5.128 | 5.128 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 -3958.4791 -3958.4791 27.303032 110.04567 3.6067812 31.360879 31.360879 24.946758 -130.01456 199.15044 2.2935423 420.54985 Loop time of 2.154e-06 on 1 procs for 0 steps with 930 atoms 185.7% 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 | | 2.154e-06 | | |100.00 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000.00 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61762.0 ave 61762 max 61762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123524.0 ave 123524 max 123524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123524 Ave neighs/atom = 132.82151 Neighbor list builds = 0 Dangerous builds = 0 930 -3958.47909142781 eV 2.29354231127776 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04