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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -66.022867 0.0000000) to (46.685217 66.022867 5.7035070) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9679429 6.4052035 5.7035070 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -66.022867 0.0000000) to (46.685217 66.022867 5.7035070) create_atoms CPU = 0.002 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9679429 6.4052035 5.7035070 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -66.022867 0.0000000) to (46.685217 66.022867 5.7035070) create_atoms CPU = 0.002 seconds 1080 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 20 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2152 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_140175748626_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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.36 | 14.36 | 14.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5634.8837 0 -5634.8837 32659.892 152 0 -6273.3912 0 -6273.3912 4077.8617 Loop time of 19.1706 on 1 procs for 152 steps with 2152 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5634.88373826455 -6273.38520728459 -6273.39122135159 Force two-norm initial, final = 435.60629 0.23847020 Force max component initial, final = 94.670191 0.012932509 Final line search alpha, max atom move = 1.0000000 0.012932509 Iterations, force evaluations = 152 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 97.77 Neigh | 0.27463 | 0.27463 | 0.27463 | 0.0 | 1.43 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04655 | | | 0.24 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22347.0 ave 22347 max 22347 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: 1.44272e+06 ave 1.44272e+06 max 1.44272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1442720 Ave neighs/atom = 670.40892 Neighbor list builds = 4 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.35 | 14.35 | 14.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152 0 -6273.3912 0 -6273.3912 4077.8617 35159.747 157 0 -6273.8013 0 -6273.8013 89.551777 35343.577 Loop time of 0.501688 on 1 procs for 5 steps with 2152 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6273.39122135167 -6273.79764312335 -6273.8012666971 Force two-norm initial, final = 183.98663 4.2927582 Force max component initial, final = 162.74833 4.0303635 Final line search alpha, max atom move = 7.4430884e-05 0.00029998352 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49443 | 0.49443 | 0.49443 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013524 | 0.0013524 | 0.0013524 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005906 | | | 1.18 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21711.0 ave 21711 max 21711 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: 1.44162e+06 ave 1.44162e+06 max 1.44162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1441616 Ave neighs/atom = 669.89591 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6273.8013 0 -6273.8013 89.551777 Loop time of 2.505e-06 on 1 procs for 0 steps with 2152 atoms 159.7% 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 | | 2.505e-06 | | |100.00 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21630.0 ave 21630 max 21630 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: 1.43845e+06 ave 1.43845e+06 max 1.43845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1438448 Ave neighs/atom = 668.42379 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.87 | 13.87 | 13.87 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 -6273.8013 -6273.8013 46.880175 132.27818 5.6994517 89.551777 89.551777 61.591206 183.02394 24.040188 2.6934228 1522.4432 Loop time of 3.083e-06 on 1 procs for 0 steps with 2152 atoms 259.5% 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 | | 3.083e-06 | | |100.00 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21630.0 ave 21630 max 21630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 719224.0 ave 719224 max 719224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.43845e+06 ave 1.43845e+06 max 1.43845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1438448 Ave neighs/atom = 668.42379 Neighbor list builds = 0 Dangerous builds = 0 2152 -6273.8012666971 eV 2.69342275003666 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20