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 -36.669718 0.0000000) to (12.223239 36.669718 3.3901167) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7012459 4.7012459 3.3901167 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -36.669718 0.0000000) to (12.223239 36.669718 3.3901167) create_atoms CPU = 0.000 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7012459 4.7012459 3.3901167 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -36.669718 0.0000000) to (12.223239 36.669718 3.3901167) create_atoms CPU = 0.000 seconds 79 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 = 2 8 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 2 atoms, new total = 155 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 = 2 8 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) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 74034.453 0 74034.453 1.6947697e+08 134 0 -5515.8681 0 -5515.8681 -42370.409 Loop time of 0.938469 on 1 procs for 134 steps with 155 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 = 74034.4526459467 -5515.86337119464 -5515.86808506293 Force two-norm initial, final = 667703.37 1.0680392 Force max component initial, final = 326663.60 0.24840694 Final line search alpha, max atom move = 0.16174415 0.040178370 Iterations, force evaluations = 134 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86941 | 0.86941 | 0.86941 | 0.0 | 92.64 Neigh | 0.033461 | 0.033461 | 0.033461 | 0.0 | 3.57 Comm | 0.027482 | 0.027482 | 0.027482 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008112 | | | 0.86 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13534.0 ave 13534 max 13534 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: 286872.0 ave 286872 max 286872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286872 Ave neighs/atom = 1850.7871 Neighbor list builds = 3 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 = 2 8 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 : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134 0 -5515.8681 0 -5515.8681 -42370.409 3039.0548 423 0 -5696.3153 0 -5696.3153 1256.2997 2973.8469 Loop time of 1.42217 on 1 procs for 289 steps with 155 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 = -5515.86808506293 -5696.3099704958 -5696.31529294722 Force two-norm initial, final = 1367.6552 17.563279 Force max component initial, final = 1188.9801 8.8719768 Final line search alpha, max atom move = 3.7113218e-05 0.00032926761 Iterations, force evaluations = 289 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 85.10 Neigh | 0.046965 | 0.046965 | 0.046965 | 0.0 | 3.30 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1305 | | | 9.17 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14905.0 ave 14905 max 14905 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: 291656.0 ave 291656 max 291656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291656 Ave neighs/atom = 1881.6516 Neighbor list builds = 4 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 = 2 8 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5696.3153 0 -5696.3153 1256.2997 Loop time of 1.824e-06 on 1 procs for 0 steps with 155 atoms 164.5% 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 | | 1.824e-06 | | |100.00 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14935.0 ave 14935 max 14935 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: 291694.0 ave 291694 max 291694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291694 Ave neighs/atom = 1881.8968 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 = 2 8 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) = 5.542 | 5.542 | 5.542 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 -5696.3153 -5696.3153 12.711172 77.450098 3.0207239 1256.2997 1256.2997 -2304.051 1813.9414 4259.0089 2.8658787 831.86649 Loop time of 2.167e-06 on 1 procs for 0 steps with 155 atoms 230.7% 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 | | 2.167e-06 | | |100.00 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14935.0 ave 14935 max 14935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145847.0 ave 145847 max 145847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 291694.0 ave 291694 max 291694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291694 Ave neighs/atom = 1881.8968 Neighbor list builds = 0 Dangerous builds = 0 155 -5696.31529294722 eV 2.86587874704245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02