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 = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 -42.770061 0.0000000) to (52.382412 42.770061 8.8542437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9865614 5.4990078 5.9028292 Created 1665 atoms using lattice units in orthogonal box = (0.0000000 -42.770061 0.0000000) to (52.382412 42.770061 8.8542437) create_atoms CPU = 0.003 seconds 1665 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9865614 5.4990078 5.9028292 Created 1689 atoms using lattice units in orthogonal box = (0.0000000 -42.770061 0.0000000) to (52.382412 42.770061 8.8542437) create_atoms CPU = 0.003 seconds 1689 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 20 32 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 3321 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_887933271505_002#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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 20 32 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11620.753 0 -11620.753 5674.1383 21 0 -11707.881 0 -11707.881 -4927.5881 Loop time of 0.651847 on 1 procs for 21 steps with 3321 atoms 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11620.7530434004 -11707.8710761076 -11707.8814842256 Force two-norm initial, final = 74.058345 0.31863109 Force max component initial, final = 9.2670882 0.075260774 Final line search alpha, max atom move = 0.73350704 0.055204308 Iterations, force evaluations = 21 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64251 | 0.64251 | 0.64251 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030824 | 0.0030824 | 0.0030824 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006252 | | | 0.96 Nlocal: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531.00 ave 6531 max 6531 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: 178196.0 ave 178196 max 178196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178196 Ave neighs/atom = 53.657332 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 20 32 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -11707.881 0 -11707.881 -4927.5881 39674.077 25 0 -11708.432 0 -11708.432 -429.17007 39541.217 Loop time of 0.108676 on 1 procs for 4 steps with 3321 atoms 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11707.8814842256 -11708.4207738091 -11708.4317318477 Force two-norm initial, final = 228.84489 20.148792 Force max component initial, final = 190.07558 17.314670 Final line search alpha, max atom move = 4.5684547e-05 0.00079101284 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10547 | 0.10547 | 0.10547 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034978 | 0.00034978 | 0.00034978 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002854 | | | 2.63 Nlocal: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6541.00 ave 6541 max 6541 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: 179568.0 ave 179568 max 179568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179568 Ave neighs/atom = 54.070461 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 20 32 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.306 | 5.306 | 5.306 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 11713.58 0 11713.58 -429.17007 Loop time of 2.394e-06 on 1 procs for 0 steps with 3321 atoms 167.1% 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 | | 2.394e-06 | | |100.00 Nlocal: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6543.00 ave 6543 max 6543 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: 179674.0 ave 179674 max 179674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179674 Ave neighs/atom = 54.102379 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 20 32 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.306 | 5.306 | 5.306 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 11713.58 -11708.432 52.411687 85.252444 8.8494251 -429.17007 -429.17007 -273.96345 -699.21626 -314.33051 2.2768345 1769.7137 Loop time of 2.796e-06 on 1 procs for 0 steps with 3321 atoms 357.7% 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 | | 2.796e-06 | | |100.00 Nlocal: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6543.00 ave 6543 max 6543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89837.0 ave 89837 max 89837 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179674.0 ave 179674 max 179674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179674 Ave neighs/atom = 54.102379 Neighbor list builds = 0 Dangerous builds = 0 3321 11713.5797866064 eV 2.27683452512803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01