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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -51.313921 0.0000000) to (25.656961 51.313921 3.6284422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1051137 4.1051137 3.6284422 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -51.313921 0.0000000) to (25.656961 51.313921 3.6284422) create_atoms CPU = 0.001 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1051137 4.1051137 3.6284422 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -51.313921 0.0000000) to (25.656961 51.313921 3.6284422) create_atoms CPU = 0.000 seconds 402 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 28 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 802 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2747.6367 0 -2747.6367 172984.94 88 0 -3357.5164 0 -3357.5164 3458.2389 Loop time of 0.895387 on 1 procs for 88 steps with 802 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2747.63672885646 -3357.51393938058 -3357.51641960193 Force two-norm initial, final = 1276.5677 0.22440420 Force max component initial, final = 407.03836 0.096978364 Final line search alpha, max atom move = 1.0000000 0.096978364 Iterations, force evaluations = 88 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.874 | 0.874 | 0.874 | 0.0 | 97.61 Neigh | 0.0069673 | 0.0069673 | 0.0069673 | 0.0 | 0.78 Comm | 0.0080156 | 0.0080156 | 0.0080156 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0064 | | | 0.71 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558.00 ave 6558 max 6558 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: 114744.0 ave 114744 max 114744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114744 Ave neighs/atom = 143.07232 Neighbor list builds = 1 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -3357.5164 0 -3357.5164 3458.2389 9554.1183 438 0 -3393.4284 0 -3393.4284 859.65037 9530.0627 Loop time of 2.62893 on 1 procs for 350 steps with 802 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 = -3357.51641960192 -3393.42553884869 -3393.42843014841 Force two-norm initial, final = 135.39869 10.313687 Force max component initial, final = 127.21301 5.9730153 Final line search alpha, max atom move = 0.00023709761 0.0014161877 Iterations, force evaluations = 350 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3739 | 2.3739 | 2.3739 | 0.0 | 90.30 Neigh | 0.13925 | 0.13925 | 0.13925 | 0.0 | 5.30 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09479 | | | 3.61 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443.00 ave 6443 max 6443 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: 126096.0 ave 126096 max 126096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126096 Ave neighs/atom = 157.22693 Neighbor list builds = 18 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.090 | 5.090 | 5.090 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3393.4284 0 -3393.4284 859.65037 Loop time of 1.78e-06 on 1 procs for 0 steps with 802 atoms 955.1% 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 | | 1.78e-06 | | |100.00 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443.00 ave 6443 max 6443 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: 126396.0 ave 126396 max 126396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126396 Ave neighs/atom = 157.60100 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.090 | 5.090 | 5.090 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 -3393.4284 -3393.4284 28.364602 84.012941 3.9991978 859.65037 859.65037 919.82779 822.03293 837.09038 2.221513 929.28386 Loop time of 2.017e-06 on 1 procs for 0 steps with 802 atoms 247.9% 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 | | 2.017e-06 | | |100.00 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443.00 ave 6443 max 6443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63198.0 ave 63198 max 63198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126396.0 ave 126396 max 126396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126396 Ave neighs/atom = 157.60100 Neighbor list builds = 0 Dangerous builds = 0 802 -3393.42843014841 eV 2.22151298497399 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03