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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 -45.161408 0.0000000) to (27.653845 45.161408 7.0240837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4602976 4.3701813 4.6827225 Created 750 atoms using lattice units in orthogonal box = (0.0000000 -45.161408 0.0000000) to (27.653845 45.161408 7.0240837) create_atoms CPU = 0.001 seconds 750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4602976 4.3701813 4.6827225 Created 750 atoms using lattice units in orthogonal box = (0.0000000 -45.161408 0.0000000) to (27.653845 45.161408 7.0240837) create_atoms CPU = 0.001 seconds 750 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 26 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1476 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_427873955970_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6230.0238 0 -6230.0238 7842.2569 63 0 -6293.3929 0 -6293.3929 -8532.0949 Loop time of 16.4115 on 1 procs for 63 steps with 1476 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 = -6230.02376483465 -6293.38717365423 -6293.39293031608 Force two-norm initial, final = 60.301070 0.21833900 Force max component initial, final = 8.5836561 0.022317278 Final line search alpha, max atom move = 1.0000000 0.022317278 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.393 | 16.393 | 16.393 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007642 | 0.007642 | 0.007642 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01034 | | | 0.06 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790.00 ave 5790 max 5790 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: 164772.0 ave 164772 max 164772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164772 Ave neighs/atom = 111.63415 Neighbor list builds = 0 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -6293.3929 0 -6293.3929 -8532.0949 17544.568 66 0 -6293.6192 0 -6293.6192 -902.56232 17463.522 Loop time of 0.676741 on 1 procs for 3 steps with 1476 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 = -6293.39293031608 -6293.61487728445 -6293.61924117535 Force two-norm initial, final = 137.91786 0.45283155 Force max component initial, final = 98.071874 0.29711647 Final line search alpha, max atom move = 7.1846468e-05 2.1346769e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6752 | 0.6752 | 0.6752 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024767 | 0.00024767 | 0.00024767 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001289 | | | 0.19 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6222.00 ave 6222 max 6222 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: 167916.0 ave 167916 max 167916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167916 Ave neighs/atom = 113.76423 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.251 | 5.251 | 5.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6293.6192 0 -6293.6192 -902.56232 Loop time of 2.035e-06 on 1 procs for 0 steps with 1476 atoms 196.6% 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 | | 2.035e-06 | | |100.00 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6222.00 ave 6222 max 6222 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: 168996.0 ave 168996 max 168996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168996 Ave neighs/atom = 114.49593 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.251 | 5.251 | 5.251 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 -6293.6192 -6293.6192 27.589892 90.322816 7.007843 -902.56232 -902.56232 -27.195668 -2702.2355 21.744238 2.2715056 1055.4676 Loop time of 2.117e-06 on 1 procs for 0 steps with 1476 atoms 188.9% 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 | | 2.117e-06 | | |100.00 Nlocal: 1476.00 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6222.00 ave 6222 max 6222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84498.0 ave 84498 max 84498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168996.0 ave 168996 max 168996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168996 Ave neighs/atom = 114.49593 Neighbor list builds = 0 Dangerous builds = 0 1476 -6293.61924117535 eV 2.27150558762759 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18