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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -55.239744 0.0000000) to (39.057811 55.239744 5.1733334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1670228 6.2988519 5.1733334 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.239744 0.0000000) to (39.057811 55.239744 5.1733334) create_atoms CPU = 0.002 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1670228 6.2988519 5.1733334 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -55.239744 0.0000000) to (39.057811 55.239744 5.1733334) create_atoms CPU = 0.002 seconds 916 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1822 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_634187028437_000#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.580 | 5.580 | 5.580 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7015.5567 0 -7015.5567 12858.948 460 0 -7149.2641 0 -7149.2641 -61650.536 Loop time of 10.588 on 1 procs for 460 steps with 1822 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 = -7015.5567321278 -7149.25783914159 -7149.26405607096 Force two-norm initial, final = 77.380136 0.25920232 Force max component initial, final = 16.511821 0.027029413 Final line search alpha, max atom move = 1.0000000 0.027029413 Iterations, force evaluations = 460 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 97.55 Neigh | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.14 Comm | 0.073992 | 0.073992 | 0.073992 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0649 | | | 0.61 Nlocal: 1822.00 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9554.00 ave 9554 max 9554 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: 250232.0 ave 250232 max 250232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250232 Ave neighs/atom = 137.33919 Neighbor list builds = 8 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press Volume 460 0 -7149.2641 0 -7149.2641 -61650.536 22323.383 530 0 -7187.0255 0 -7187.0255 -30038.237 22136.864 Loop time of 0.891464 on 1 procs for 70 steps with 1822 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 = -7149.26405607094 -7187.02120883679 -7187.025467433 Force two-norm initial, final = 1352.7858 5.0247123 Force max component initial, final = 1352.7838 2.2732708 Final line search alpha, max atom move = 0.00016239911 0.00036917715 Iterations, force evaluations = 70 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83078 | 0.83078 | 0.83078 | 0.0 | 93.19 Neigh | 0.028509 | 0.028509 | 0.028509 | 0.0 | 3.20 Comm | 0.0054539 | 0.0054539 | 0.0054539 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02672 | | | 3.00 Nlocal: 1822.00 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 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: 253876.0 ave 253876 max 253876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253876 Ave neighs/atom = 139.33919 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7187.0255 0 -7187.0255 -30038.237 Loop time of 2.023e-06 on 1 procs for 0 steps with 1822 atoms 148.3% 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: 1822.00 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251.00 ave 8251 max 8251 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: 253988.0 ave 253988 max 253988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253988 Ave neighs/atom = 139.40066 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.708 | 5.708 | 5.708 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 -7187.0255 -7187.0255 36.94234 110.47949 5.4238797 -30038.237 -30038.237 86.568636 -90028.782 -172.49838 2.3717169 3104.0877 Loop time of 1.905e-06 on 1 procs for 0 steps with 1822 atoms 210.0% 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 | | 1.905e-06 | | |100.00 Nlocal: 1822.00 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251.00 ave 8251 max 8251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126994.0 ave 126994 max 126994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253988.0 ave 253988 max 253988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253988 Ave neighs/atom = 139.40066 Neighbor list builds = 0 Dangerous builds = 0 1822 -6929.35526866307 eV 2.37171689894923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11