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 = 3.6583649 3.6583649 3.6583649 Created orthogonal box = (0.0000000 -59.890014 0.0000000) to (42.348635 59.890014 5.1737092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3206918 5.8102252 5.1737092 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -59.890014 0.0000000) to (42.348635 59.890014 5.1737092) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3206918 5.8102252 5.1737092 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.890014 0.0000000) to (42.348635 59.890014 5.1737092) create_atoms CPU = 0.003 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 32 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2136 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_469343973171_005#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.030 | 6.030 | 6.030 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8354.7177 0 -8354.7177 24438.078 1076 0 -8632.0419 0 -8632.0419 -64730.128 Loop time of 37.7128 on 1 procs for 1076 steps with 2136 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8354.7177400938 -8632.03363400296 -8632.04193846303 Force two-norm initial, final = 278.92273 0.31282901 Force max component initial, final = 45.897770 0.047196824 Final line search alpha, max atom move = 0.87174523 0.041143606 Iterations, force evaluations = 1076 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.824 | 36.824 | 36.824 | 0.0 | 97.64 Neigh | 0.38186 | 0.38186 | 0.38186 | 0.0 | 1.01 Comm | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2439 | | | 0.65 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10806.0 ave 10806 max 10806 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: 324568.0 ave 324568 max 324568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324568 Ave neighs/atom = 151.95131 Neighbor list builds = 17 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.040 | 6.040 | 6.040 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1076 0 -8632.0419 0 -8632.0419 -64730.128 26243.747 1111 0 -8666.4602 0 -8666.4602 117.81301 25012.343 Loop time of 0.638194 on 1 procs for 35 steps with 2136 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 = -8632.04193846304 -8666.45864490102 -8666.46024050544 Force two-norm initial, final = 1898.7473 6.3849080 Force max component initial, final = 1375.4004 4.0653636 Final line search alpha, max atom move = 0.00021655871 0.00088038990 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61431 | 0.61431 | 0.61431 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033255 | 0.0033255 | 0.0033255 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02056 | | | 3.22 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10811.0 ave 10811 max 10811 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: 324456.0 ave 324456 max 324456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324456 Ave neighs/atom = 151.89888 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.180 | 6.180 | 6.180 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8666.4602 0 -8666.4602 117.81301 Loop time of 2.023e-06 on 1 procs for 0 steps with 2136 atoms 197.7% 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 | | 2.023e-06 | | |100.00 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11211.0 ave 11211 max 11211 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: 342044.0 ave 342044 max 342044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342044 Ave neighs/atom = 160.13296 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.180 | 6.180 | 6.180 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 -8666.4602 -8666.4602 41.726784 119.90987 4.9990161 117.81301 117.81301 256.58477 -17.596616 114.45089 2.2550206 6134.2331 Loop time of 2.823e-06 on 1 procs for 0 steps with 2136 atoms 212.5% 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 | | 2.823e-06 | | |100.00 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11211.0 ave 11211 max 11211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171022.0 ave 171022 max 171022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342044.0 ave 342044 max 342044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342044 Ave neighs/atom = 160.13296 Neighbor list builds = 0 Dangerous builds = 0 2136 -8666.46024050544 eV 2.25502063001501 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38