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 = 3.7004859 3.7004859 3.7004859 Created orthogonal box = (0.0000000 -37.737700 0.0000000) to (32.681807 37.737700 6.4094297) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8659654 5.8058000 6.4094297 Created 624 atoms using lattice units in orthogonal box = (0.0000000 -37.737700 0.0000000) to (32.681807 37.737700 6.4094297) create_atoms CPU = 0.006 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8659654 5.8058000 6.4094297 Created 630 atoms using lattice units in orthogonal box = (0.0000000 -37.737700 0.0000000) to (32.681807 37.737700 6.4094297) create_atoms CPU = 0.005 seconds 630 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 = 13 28 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, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1254 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 = 13 28 3 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) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1396.7464 0 -1396.7464 99057.547 80 0 -1861.7979 0 -1861.7979 3956.6238 Loop time of 0.663124 on 1 procs for 80 steps with 1254 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 = -1396.74637714456 -1861.79605802178 -1861.79789057716 Force two-norm initial, final = 597.16906 0.17556239 Force max component initial, final = 138.81228 0.045015720 Final line search alpha, max atom move = 1.0000000 0.045015720 Iterations, force evaluations = 80 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 91.49 Neigh | 0.023753 | 0.023753 | 0.023753 | 0.0 | 3.58 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02016 | | | 3.04 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830.00 ave 3830 max 3830 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: 67756.0 ave 67756 max 67756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67756 Ave neighs/atom = 54.031898 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 13 28 3 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1861.7979 0 -1861.7979 3956.6238 15809.964 84 0 -1861.9104 0 -1861.9104 77.010418 15864.588 Loop time of 0.0294086 on 1 procs for 4 steps with 1254 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1861.79789057716 -1861.90937660466 -1861.91036039209 Force two-norm initial, final = 76.667697 1.9899221 Force max component initial, final = 67.436630 1.8780358 Final line search alpha, max atom move = 0.00018809398 0.00035324723 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026652 | 0.026652 | 0.026652 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047593 | 0.00047593 | 0.00047593 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002281 | | | 7.76 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865.00 ave 3865 max 3865 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: 67828.0 ave 67828 max 67828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67828 Ave neighs/atom = 54.089314 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 = 13 28 3 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) = 4.714 | 4.714 | 4.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1861.9104 0 -1861.9104 77.010418 Loop time of 6.926e-06 on 1 procs for 0 steps with 1254 atoms 187.7% 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 | | 6.926e-06 | | |100.00 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865.00 ave 3865 max 3865 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: 67808.0 ave 67808 max 67808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67808 Ave neighs/atom = 54.073365 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 = 13 28 3 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) = 4.714 | 4.714 | 4.714 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 -1861.9104 -1861.9104 32.699603 75.70473 6.4086018 77.010418 77.010418 -17.789666 190.24052 58.580403 2.290267 853.33001 Loop time of 6.846e-06 on 1 procs for 0 steps with 1254 atoms 262.9% 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 | | 6.846e-06 | | |100.00 Nlocal: 1254.00 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865.00 ave 3865 max 3865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33904.0 ave 33904 max 33904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67808.0 ave 67808 max 67808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67808 Ave neighs/atom = 54.073365 Neighbor list builds = 0 Dangerous builds = 0 1254 -1861.91036039209 eV 2.29026697793922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01