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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -31.409628 0.0000000) to (3.1409628 31.409628 3.1409628) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1409628 3.1409628 3.1409628 Created 20 atoms using lattice units in orthogonal box = (0.0000000 -31.409628 0.0000000) to (3.1409628 31.409628 3.1409628) create_atoms CPU = 0.000 seconds 20 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1409628 3.1409628 3.1409628 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -31.409628 0.0000000) to (3.1409628 31.409628 3.1409628) create_atoms CPU = 0.000 seconds 21 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 1 11 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 41 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 1 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 4.448 | 4.448 | 4.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -52.572247 0 -52.572247 797240.6 40 0 -275.7959 0 -275.7959 80901.036 Loop time of 0.1489 on 1 procs for 40 steps with 41 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -52.5722467728578 -275.795663627782 -275.795904387597 Force two-norm initial, final = 854.81332 0.076378513 Force max component initial, final = 424.48696 0.023944743 Final line search alpha, max atom move = 1.0000000 0.023944743 Iterations, force evaluations = 40 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14268 | 0.14268 | 0.14268 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046182 | 0.0046182 | 0.0046182 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001601 | | | 1.08 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019.00 ave 4019 max 4019 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: 17304.0 ave 17304 max 17304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17304 Ave neighs/atom = 422.04878 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 1 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.447 | 4.447 | 4.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -275.7959 0 -275.7959 80901.036 619.75263 333 0 -280.28988 0 -280.28988 -1.658829 633.01926 Loop time of 0.727872 on 1 procs for 293 steps with 41 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -275.795904387597 -280.289795139508 -280.289883854247 Force two-norm initial, final = 54.240214 0.018800443 Force max component initial, final = 32.934756 0.0057782508 Final line search alpha, max atom move = 0.0042359573 2.4476424e-05 Iterations, force evaluations = 293 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59177 | 0.59177 | 0.59177 | 0.0 | 81.30 Neigh | 0.031064 | 0.031064 | 0.031064 | 0.0 | 4.27 Comm | 0.023705 | 0.023705 | 0.023705 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08134 | | | 11.17 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456.00 ave 4456 max 4456 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: 16892.0 ave 16892 max 16892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16892 Ave neighs/atom = 412.00000 Neighbor list builds = 18 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -280.28988 0 -280.28988 -1.658829 Loop time of 3.54e-06 on 1 procs for 0 steps with 41 atoms 113.0% 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 | | 3.54e-06 | | |100.00 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475.00 ave 4475 max 4475 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: 16828.0 ave 16828 max 16828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16828 Ave neighs/atom = 410.43902 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 4.615 | 4.615 | 4.615 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 -280.28988 -280.28988 2.7920649 81.201847 2.7920649 -1.658829 -1.658829 -0.53079856 -3.91489 -0.53079861 2.7611666 312.92807 Loop time of 3.807e-06 on 1 procs for 0 steps with 41 atoms 157.6% 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 | | 3.807e-06 | | |100.00 Nlocal: 41.0000 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475.00 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8414.00 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16828.0 ave 16828 max 16828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16828 Ave neighs/atom = 410.43902 Neighbor list builds = 0 Dangerous builds = 0 41 -280.289883854247 eV 2.76116655010541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01