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 = 3.8693370 3.8693370 3.8693370 Created orthogonal box = (0.0000000 -45.782613 0.0000000) to (56.072020 45.782613 9.4779013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4082309 5.8863359 6.3186009 Created 1668 atoms using lattice units in orthogonal box = (0.0000000 -45.782613 0.0000000) to (56.072020 45.782613 9.4779013) create_atoms CPU = 0.003 seconds 1668 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4082309 5.8863359 6.3186009 Created 1692 atoms using lattice units in orthogonal box = (0.0000000 -45.782613 0.0000000) to (56.072020 45.782613 9.4779013) create_atoms CPU = 0.003 seconds 1692 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 14 23 3 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 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3360 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_042691367780_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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 6.611 | 6.611 | 6.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9840.8513 0 -9840.8513 62063.465 167 0 -10726.173 0 -10726.173 7227.0488 Loop time of 8.52965 on 1 procs for 167 steps with 3360 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9840.85132534609 -10726.1641255911 -10726.1731089455 Force two-norm initial, final = 650.65615 0.30578163 Force max component initial, final = 142.49702 0.073083995 Final line search alpha, max atom move = 0.53634788 0.039198446 Iterations, force evaluations = 167 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0389 | 8.0389 | 8.0389 | 0.0 | 94.25 Neigh | 0.39687 | 0.39687 | 0.39687 | 0.0 | 4.65 Comm | 0.037798 | 0.037798 | 0.037798 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05607 | | | 0.66 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10286.0 ave 10286 max 10286 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: 524506.0 ave 524506 max 524506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524506 Ave neighs/atom = 156.10298 Neighbor list builds = 11 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.990 | 6.990 | 6.990 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -10726.173 0 -10726.173 7227.0488 48661.888 176 0 -10727.525 0 -10727.525 -2.0134811 48894.997 Loop time of 0.351495 on 1 procs for 9 steps with 3360 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10726.1731089455 -10727.5247795808 -10727.5252922943 Force two-norm initial, final = 440.30866 0.79663658 Force max component initial, final = 397.67744 0.17969869 Final line search alpha, max atom move = 9.1467940e-05 1.6436669e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34204 | 0.34204 | 0.34204 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008297 | | | 2.36 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10285.0 ave 10285 max 10285 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: 524246.0 ave 524246 max 524246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524246 Ave neighs/atom = 156.02560 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 7.128 | 7.128 | 7.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10727.525 0 -10727.525 -2.0134811 Loop time of 2.073e-06 on 1 procs for 0 steps with 3360 atoms 193.0% 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 | | 2.073e-06 | | |100.00 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10291.0 ave 10291 max 10291 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: 510210.0 ave 510210 max 510210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510210 Ave neighs/atom = 151.84821 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 7.128 | 7.128 | 7.128 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 -10727.525 -10727.525 56.048923 92.279124 9.453523 -2.0134811 -2.0134811 0.067456388 -3.1383431 -2.9695567 2.4752435 1941.5051 Loop time of 3.077e-06 on 1 procs for 0 steps with 3360 atoms 227.5% 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 | | 3.077e-06 | | |100.00 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10291.0 ave 10291 max 10291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255105.0 ave 255105 max 255105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510210.0 ave 510210 max 510210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510210 Ave neighs/atom = 151.84821 Neighbor list builds = 0 Dangerous builds = 0 3360 -10727.5252922943 eV 2.47524350568514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09