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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -50.951563 0.0000000) to (36.028196 50.951563 5.0449565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6514817 4.4957262 5.0449565 Created 815 atoms using lattice units in orthogonal box = (0.0000000 -50.951563 0.0000000) to (36.028196 50.951563 5.0449565) create_atoms CPU = 0.002 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6514817 4.4957262 5.0449565 Created 823 atoms using lattice units in orthogonal box = (0.0000000 -50.951563 0.0000000) to (36.028196 50.951563 5.0449565) create_atoms CPU = 0.001 seconds 823 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 37 2 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1638 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_196726067688_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.725 | 4.725 | 4.725 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6571.7984 0 -6571.7984 59187.44 70 0 -6904.2618 0 -6904.2618 51347.432 Loop time of 5.99748 on 1 procs for 70 steps with 1638 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6571.79835613052 -6904.25680436899 -6904.2617537884 Force two-norm initial, final = 271.77340 0.31886915 Force max component initial, final = 70.121005 0.060744570 Final line search alpha, max atom move = 0.78140698 0.047466231 Iterations, force evaluations = 70 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9579 | 5.9579 | 5.9579 | 0.0 | 99.34 Neigh | 0.015846 | 0.015846 | 0.015846 | 0.0 | 0.26 Comm | 0.010744 | 0.010744 | 0.010744 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.013 | | | 0.22 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042.00 ave 6042 max 6042 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: 98658.0 ave 98658 max 98658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98658 Ave neighs/atom = 60.230769 Neighbor list builds = 2 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -6904.2618 0 -6904.2618 51347.432 18521.982 121 0 -6917.9044 0 -6917.9044 128.39286 19165.031 Loop time of 2.53976 on 1 procs for 51 steps with 1638 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 = -6904.26175378841 -6917.90278171149 -6917.90442745388 Force two-norm initial, final = 1052.7317 4.0396925 Force max component initial, final = 778.15101 2.4243123 Final line search alpha, max atom move = 0.00015910098 0.00038571045 Iterations, force evaluations = 51 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4822 | 2.4822 | 2.4822 | 0.0 | 97.73 Neigh | 0.03308 | 0.03308 | 0.03308 | 0.0 | 1.30 Comm | 0.0040735 | 0.0040735 | 0.0040735 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02037 | | | 0.80 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056.00 ave 6056 max 6056 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: 93182.0 ave 93182 max 93182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93182 Ave neighs/atom = 56.887668 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.864 | 4.864 | 4.864 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6917.9044 0 -6917.9044 128.39286 Loop time of 2.301e-06 on 1 procs for 0 steps with 1638 atoms 173.8% 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 | | 2.301e-06 | | |100.00 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063.00 ave 6063 max 6063 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: 94064.0 ave 94064 max 94064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94064 Ave neighs/atom = 57.426129 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.864 | 4.864 | 4.864 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 -6917.9044 -6917.9044 35.805149 106.71686 5.0156935 128.39286 128.39286 104.78345 78.900737 201.49438 2.3590203 943.49692 Loop time of 2.716e-06 on 1 procs for 0 steps with 1638 atoms 184.1% 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 | | 2.716e-06 | | |100.00 Nlocal: 1638.00 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063.00 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47032.0 ave 47032 max 47032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94064.0 ave 94064 max 94064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94064 Ave neighs/atom = 57.426129 Neighbor list builds = 0 Dangerous builds = 0 1638 -6917.90442745388 eV 2.35902029956375 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08