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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -36.480772 0.0000000) to (44.675862 36.480772 7.5515990) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1058128 4.6899885 5.0343993 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -36.480772 0.0000000) to (44.675862 36.480772 7.5515990) create_atoms CPU = 0.001 seconds 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1058128 4.6899885 5.0343993 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -36.480772 0.0000000) to (44.675862 36.480772 7.5515990) create_atoms CPU = 0.001 seconds 844 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 14 22 3 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 22 atoms, new total = 1666 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_152208847456_001#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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.251 | 6.251 | 6.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10377.624 0 -10377.624 55566.318 106 0 -10790.753 0 -10790.753 -8245.0599 Loop time of 79.7894 on 1 procs for 106 steps with 1666 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 = -10377.6236049317 -10790.7424726001 -10790.7531061055 Force two-norm initial, final = 420.00280 0.47268451 Force max component initial, final = 75.553843 0.081815419 Final line search alpha, max atom move = 0.81211413 0.066443458 Iterations, force evaluations = 106 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.701 | 79.701 | 79.701 | 0.0 | 99.89 Neigh | 0.068152 | 0.068152 | 0.068152 | 0.0 | 0.09 Comm | 0.008407 | 0.008407 | 0.008407 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01193 | | | 0.01 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5569.00 ave 5569 max 5569 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: 122186.0 ave 122186 max 122186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122186 Ave neighs/atom = 73.340936 Neighbor list builds = 2 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.255 | 6.255 | 6.255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -10790.753 0 -10790.753 -8245.0599 24615.342 111 0 -10791.353 0 -10791.353 3074.5451 24483.432 Loop time of 3.33017 on 1 procs for 5 steps with 1666 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 = -10790.7531061054 -10791.3500371947 -10791.3525338413 Force two-norm initial, final = 287.82982 0.72312166 Force max component initial, final = 245.87693 0.10909288 Final line search alpha, max atom move = 6.3950150e-05 6.9765060e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.328 | 3.328 | 3.328 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032116 | 0.00032116 | 0.00032116 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001807 | | | 0.05 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5555.00 ave 5555 max 5555 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: 122486.0 ave 122486 max 122486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122486 Ave neighs/atom = 73.521008 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.393 | 6.393 | 6.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10791.353 0 -10791.353 3074.5451 Loop time of 1.533e-06 on 1 procs for 0 steps with 1666 atoms 195.7% 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 | | 1.533e-06 | | |100.00 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5567.00 ave 5567 max 5567 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: 124386.0 ave 124386 max 124386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124386 Ave neighs/atom = 74.661465 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.393 | 6.393 | 6.393 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 -10791.353 -10791.353 44.616614 72.961543 7.5211056 3074.5451 3074.5451 -5.9910165 9229.0317 0.59450581 2.4560433 3934.6493 Loop time of 1.47e-06 on 1 procs for 0 steps with 1666 atoms 204.1% 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 | | 1.47e-06 | | |100.00 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5567.00 ave 5567 max 5567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62193.0 ave 62193 max 62193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124386.0 ave 124386 max 124386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124386 Ave neighs/atom = 74.661465 Neighbor list builds = 0 Dangerous builds = 0 1666 -10791.3525338413 eV 2.45604327111866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:25