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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -55.498602 0.0000000) to (39.243438 55.498602 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8572295 5.3841927 4.7943490 Created 536 atoms using lattice units in orthogonal box = (0.0000000 -55.498602 0.0000000) to (39.243438 55.498602 4.7943490) create_atoms CPU = 0.002 seconds 536 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8572295 5.3841927 4.7943490 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -55.498602 0.0000000) to (39.243438 55.498602 4.7943490) create_atoms CPU = 0.001 seconds 538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1070 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_959249795837_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 18941895 0 18941895 5.8313827e+09 360 0 -38548.789 0 -38548.789 -35845.045 Loop time of 18.539 on 1 procs for 360 steps with 1070 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 18941895.3226355 -38548.75385687 -38548.7893228856 Force two-norm initial, final = 1.5955917e+08 3.4609477 Force max component initial, final = 40723114.0 0.79813322 Final line search alpha, max atom move = 0.11408016 0.091051166 Iterations, force evaluations = 360 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 91.77 Neigh | 1.1929 | 1.1929 | 1.1929 | 0.0 | 6.43 Comm | 0.2483 | 0.2483 | 0.2483 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08519 | | | 0.46 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27584.0 ave 27584 max 27584 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: 1.97578e+06 ave 1.97578e+06 max 1.97578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1975784 Ave neighs/atom = 1846.5271 Neighbor list builds = 13 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360 0 -38548.789 0 -38548.789 -35845.045 20883.761 386 0 -38742.888 0 -38742.888 -330.9873 20783.025 Loop time of 0.906916 on 1 procs for 26 steps with 1070 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 = -38548.7893228854 -38742.8632972616 -38742.8884011036 Force two-norm initial, final = 13096.735 55.077151 Force max component initial, final = 9969.3431 12.800330 Final line search alpha, max atom move = 9.6296414e-06 0.00012326259 Iterations, force evaluations = 26 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7768 | 0.7768 | 0.7768 | 0.0 | 85.65 Neigh | 0.09179 | 0.09179 | 0.09179 | 0.0 | 10.12 Comm | 0.0077185 | 0.0077185 | 0.0077185 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0306 | | | 3.37 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27726.0 ave 27726 max 27726 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: 1.98914e+06 ave 1.98914e+06 max 1.98914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989136 Ave neighs/atom = 1859.0056 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 16.06 | 16.06 | 16.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -38742.888 0 -38742.888 -330.9873 Loop time of 2.284e-06 on 1 procs for 0 steps with 1070 atoms 175.1% 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 | | 2.284e-06 | | |100.00 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27886.0 ave 27886 max 27886 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: 1.99964e+06 ave 1.99964e+06 max 1.99964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1999640 Ave neighs/atom = 1868.8224 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 16.06 | 16.06 | 16.06 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 -38742.888 -38742.888 38.939071 109.03778 4.8949266 -330.9873 -330.9873 873.21764 -969.36586 -896.81368 2.7602067 8574.007 Loop time of 2.432e-06 on 1 procs for 0 steps with 1070 atoms 328.9% 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 | | 2.432e-06 | | |100.00 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27886.0 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 999820.0 ave 999820 max 999820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.99964e+06 ave 1.99964e+06 max 1.99964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1999640 Ave neighs/atom = 1868.8224 Neighbor list builds = 0 Dangerous builds = 0 1070 -38742.8884011036 eV 2.76020666061918 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20