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 = 2.8599998 2.8599998 2.8599998 Created orthogonal box = (0.0000000 -29.721990 0.0000000) to (7.0055402 29.721990 4.0446505) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6703601 4.9536650 4.0446505 Created 72 atoms using lattice units in orthogonal box = (0.0000000 -29.721990 0.0000000) to (7.0055402 29.721990 4.0446505) create_atoms CPU = 0.001 seconds 72 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6703601 4.9536650 4.0446505 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.721990 0.0000000) to (7.0055402 29.721990 4.0446505) create_atoms CPU = 0.000 seconds 74 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 22 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 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 144 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_857282754307_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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 4.375 | 4.375 | 4.375 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -198.69914 0 -198.69914 44326.452 14 0 -217.01771 0 -217.01771 12795.38 Loop time of 0.0072883 on 1 procs for 14 steps with 144 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.699139243325 -217.017663485772 -217.017706003559 Force two-norm initial, final = 60.276776 0.012529359 Force max component initial, final = 21.302464 0.0022349915 Final line search alpha, max atom move = 1.0000000 0.0022349915 Iterations, force evaluations = 14 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068002 | 0.0068002 | 0.0068002 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027029 | 0.00027029 | 0.00027029 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002179 | | | 2.99 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357.00 ave 1357 max 1357 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: 8312.00 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.722222 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.375 | 4.375 | 4.375 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -217.01771 0 -217.01771 12795.38 1684.3429 22 0 -217.09936 0 -217.09936 -168.57505 1700.4838 Loop time of 0.0035703 on 1 procs for 8 steps with 144 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 = -217.017706003559 -217.099318065653 -217.099357497913 Force two-norm initial, final = 25.127303 0.43226480 Force max component initial, final = 21.134727 0.28772993 Final line search alpha, max atom move = 0.0049113844 0.0014131523 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029878 | 0.0029878 | 0.0029878 | 0.0 | 83.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011805 | 0.00011805 | 0.00011805 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004644 | | | 13.01 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357.00 ave 1357 max 1357 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: 8312.00 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.722222 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -217.09936 0 -217.09936 -168.57505 Loop time of 1.607e-06 on 1 procs for 0 steps with 144 atoms 62.2% 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 | | 1.607e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357.00 ave 1357 max 1357 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: 8312.00 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.722222 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 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) = 4.513 | 4.513 | 4.513 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 -217.09936 -217.09936 7.0163007 59.829687 4.0508631 -168.57505 -168.57505 -116.43512 -272.8549 -116.43512 2.3307947 122.54523 Loop time of 1.326e-06 on 1 procs for 0 steps with 144 atoms 150.8% 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 | | 1.326e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357.00 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4156.00 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8312.00 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8312 Ave neighs/atom = 57.722222 Neighbor list builds = 0 Dangerous builds = 0 144 -217.099357497913 eV 2.33079472304078 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00