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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -34.840221 0.0000000) to (17.420110 34.840221 2.8638485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2956966 3.2956966 2.8638485 Created 148 atoms using lattice units in orthogonal box = (0.0000000 -34.840221 0.0000000) to (17.420110 34.840221 2.8638485) create_atoms CPU = 0.002 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2956966 3.2956966 2.8638485 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.840221 0.0000000) to (17.420110 34.840221 2.8638485) create_atoms CPU = 0.001 seconds 149 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 3 12 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 297 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_147603128437_004#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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 4.912 | 4.912 | 4.912 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1128.8187 0 -1128.8187 84039.597 57 0 -1233.48 0 -1233.48 13673.821 Loop time of 2.58992 on 1 procs for 57 steps with 297 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1128.81870506769 -1233.47881644862 -1233.47995447907 Force two-norm initial, final = 73.735512 0.14401555 Force max component initial, final = 24.993056 0.038624456 Final line search alpha, max atom move = 1.0000000 0.038624456 Iterations, force evaluations = 57 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5403 | 2.5403 | 2.5403 | 0.0 | 98.08 Neigh | 0.021362 | 0.021362 | 0.021362 | 0.0 | 0.82 Comm | 0.020354 | 0.020354 | 0.020354 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007889 | | | 0.30 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8680.00 ave 8680 max 8680 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: 180502.0 ave 180502 max 180502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180502 Ave neighs/atom = 607.75084 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.912 | 4.912 | 4.912 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1233.48 0 -1233.48 13673.821 3476.2567 117 0 -1235.0718 0 -1235.0718 612.09372 3500.3445 Loop time of 1.74654 on 1 procs for 60 steps with 297 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 = -1233.47995447907 -1235.07125487007 -1235.07182690133 Force two-norm initial, final = 66.683746 2.7762020 Force max component initial, final = 50.110900 1.8048257 Final line search alpha, max atom move = 0.00091486609 0.0016511738 Iterations, force evaluations = 60 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6814 | 1.6814 | 1.6814 | 0.0 | 96.27 Neigh | 0.021576 | 0.021576 | 0.021576 | 0.0 | 1.24 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03154 | | | 1.81 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8618.00 ave 8618 max 8618 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: 180222.0 ave 180222 max 180222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180222 Ave neighs/atom = 606.80808 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1235.0718 0 -1235.0718 612.09372 Loop time of 6.174e-06 on 1 procs for 0 steps with 297 atoms 194.4% 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 | | 6.174e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8434.00 ave 8434 max 8434 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: 178838.0 ave 178838 max 178838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178838 Ave neighs/atom = 602.14815 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.048 | 5.048 | 5.048 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 -1235.0718 -1235.0718 17.931021 71.133767 2.7442898 612.09372 612.09372 556.93062 487.73419 791.61634 2.3361358 212.83603 Loop time of 6.485e-06 on 1 procs for 0 steps with 297 atoms 293.0% 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 | | 6.485e-06 | | |100.00 Nlocal: 297.000 ave 297 max 297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8434.00 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89419.0 ave 89419 max 89419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178838.0 ave 178838 max 178838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178838 Ave neighs/atom = 602.14815 Neighbor list builds = 0 Dangerous builds = 0 297 -1235.07182690133 eV 2.33613576529634 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04