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 = 2.5709721 2.5709721 2.5709721 Created orthogonal box = (0.0000000 -51.547831 0.0000000) to (29.761154 51.547831 4.4530544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9977670 4.1033099 4.4530544 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -51.547831 0.0000000) to (29.761154 51.547831 4.4530544) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9977670 4.1033099 4.4530544 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -51.547831 0.0000000) to (29.761154 51.547831 4.4530544) create_atoms CPU = 0.003 seconds 1610 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 23 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 3210 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_122703700223_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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.55 | 18.55 | 18.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9919.341 0 9919.341 19636398 5 0 9494.818 0 9494.818 19522402 Loop time of 9.07658 on 1 procs for 5 steps with 3210 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9919.3410077092 9494.81795364772 9494.81795364772 Force two-norm initial, final = 823.56907 151.54461 Force max component initial, final = 134.57445 16.947591 Final line search alpha, max atom move = 3.4345684e-13 5.8207661e-12 Iterations, force evaluations = 5 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0501 | 9.0501 | 9.0501 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008842 | | | 0.10 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29377.0 ave 29377 max 29377 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: 2.45415e+06 ave 2.45415e+06 max 2.45415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2454152 Ave neighs/atom = 764.53333 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.55 | 18.55 | 18.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5 0 9494.818 0 9494.818 19522402 13663.066 6 0 9494.818 0 9494.818 19522402 13663.066 Loop time of 7.33492 on 1 procs for 1 steps with 3210 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9494.81795364765 9494.81795364765 9494.81795364765 Force two-norm initial, final = 288357.82 288357.82 Force max component initial, final = 166516.51 166516.51 Final line search alpha, max atom move = 8.7390222e-20 1.4551915e-14 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2803 | 7.2803 | 7.2803 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009744 | 0.009744 | 0.009744 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04492 | | | 0.61 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29377.0 ave 29377 max 29377 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: 2.45434e+06 ave 2.45434e+06 max 2.45434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2454336 Ave neighs/atom = 764.59065 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.06 | 18.06 | 18.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9494.818 0 9494.818 19522402 Loop time of 2.352e-06 on 1 procs for 0 steps with 3210 atoms 212.6% 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 | | 2.352e-06 | | |100.00 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29377.0 ave 29377 max 29377 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: 2.45434e+06 ave 2.45434e+06 max 2.45434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2454336 Ave neighs/atom = 764.59065 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.06 | 18.06 | 18.06 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 9494.818 9494.818 29.761154 103.09566 4.4530544 19522402 19522402 19526280 19517880 19523045 1.4072243 482.81616 Loop time of 2.713e-06 on 1 procs for 0 steps with 3210 atoms 331.7% 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 | | 2.713e-06 | | |100.00 Nlocal: 3210.00 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29377.0 ave 29377 max 29377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22717e+06 ave 1.22717e+06 max 1.22717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.45434e+06 ave 2.45434e+06 max 2.45434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2454336 Ave neighs/atom = 764.59065 Neighbor list builds = 0 Dangerous builds = 0 3210 9494.81795364765 eV 1.40722428316069 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19