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 = 3.5483741 3.5483741 3.5483741 Created orthogonal box = (0.0000000 -55.427375 0.0000000) to (27.713687 55.427375 3.5483741) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9975502 4.9975502 3.5483741 Created 488 atoms using lattice units in orthogonal box = (0.0000000 -55.427375 0.0000000) to (27.713687 55.427375 3.5483741) create_atoms CPU = 0.003 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9975502 4.9975502 3.5483741 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -55.427375 0.0000000) to (27.713687 55.427375 3.5483741) create_atoms CPU = 0.002 seconds 490 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 ghost atom cutoff = 8 binsize = 4, 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 976 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_922363340570_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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3257.6455 0 -3257.6455 159270.92 78 0 -3942.1445 0 -3942.1445 19063.747 Loop time of 3.21085 on 1 procs for 78 steps with 976 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 = -3257.64547795829 -3942.14054508169 -3942.14445046952 Force two-norm initial, final = 1449.3554 0.25369926 Force max component initial, final = 431.46745 0.041782231 Final line search alpha, max atom move = 1.0000000 0.041782231 Iterations, force evaluations = 78 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1364 | 3.1364 | 3.1364 | 0.0 | 97.68 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 0.78 Comm | 0.029728 | 0.029728 | 0.029728 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01957 | | | 0.61 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699.00 ave 8699 max 8699 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: 191424.0 ave 191424 max 191424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191424 Ave neighs/atom = 196.13115 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3942.1445 0 -3942.1445 19063.747 10901.293 87 0 -3942.9207 0 -3942.9207 -229.91613 10986.731 Loop time of 0.245556 on 1 procs for 9 steps with 976 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 = -3942.14445046952 -3942.92014376621 -3942.92070997792 Force two-norm initial, final = 239.37688 4.1126272 Force max component initial, final = 192.66157 3.9785583 Final line search alpha, max atom move = 0.00022182942 0.00088256129 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23689 | 0.23689 | 0.23689 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020614 | 0.0020614 | 0.0020614 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006606 | | | 2.69 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9066.00 ave 9066 max 9066 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: 191840.0 ave 191840 max 191840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191840 Ave neighs/atom = 196.55738 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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.183 | 5.183 | 5.183 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3942.9207 0 -3942.9207 -229.91613 Loop time of 6.224e-06 on 1 procs for 0 steps with 976 atoms 176.7% 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 | | 6.224e-06 | | |100.00 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9536.00 ave 9536 max 9536 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: 190440.0 ave 190440 max 190440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190440 Ave neighs/atom = 195.12295 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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.183 | 5.183 | 5.183 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 -3942.9207 -3942.9207 27.813694 111.64732 3.5380299 -229.91613 -229.91613 -24.890149 -86.363146 -578.4951 2.3066014 196.78428 Loop time of 2.9569e-05 on 1 procs for 0 steps with 976 atoms 138.7% 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 | | 2.957e-05 | | |100.00 Nlocal: 976.000 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9536.00 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95220.0 ave 95220 max 95220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190440.0 ave 190440 max 190440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190440 Ave neighs/atom = 195.12295 Neighbor list builds = 0 Dangerous builds = 0 976 -3942.92070997792 eV 2.30660144542227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04