LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -42.089690 0.0000000) to (14.879940 42.089690 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8577622 4.6763140 4.0498067 Created 217 atoms create_atoms CPU = 0.000 seconds 217 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8577622 4.6763140 4.0498067 Created 217 atoms create_atoms CPU = 0.000 seconds 217 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 26 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 428 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1808.0333 0 -1808.0333 8975.7516 22 0 -1826.7235 0 -1826.7235 -7352.5362 Loop time of 0.68271 on 1 procs for 22 steps with 428 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 = -1808.03333682142 -1826.72174380881 -1826.7234854453 Force two-norm initial, final = 39.851190 0.13093140 Force max component initial, final = 11.016522 0.023231695 Final line search alpha, max atom move = 1.0000000 0.023231695 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67968 | 0.67968 | 0.67968 | 0.0 | 99.56 Neigh | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.24 Comm | 0.0009004 | 0.0009004 | 0.0009004 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005268 | | | 0.08 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736.00 ave 3736 max 3736 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: 46732.0 ave 46732 max 46732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46732 Ave neighs/atom = 109.18692 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.468 | 4.468 | 4.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -1826.7235 0 -1826.7235 -7352.5362 5072.7236 24 0 -1826.7437 0 -1826.7437 -3053.7297 5059.8534 Loop time of 0.0540124 on 1 procs for 2 steps with 428 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 = -1826.7234854453 -1826.74255144294 -1826.74371380747 Force two-norm initial, final = 22.711703 1.3747667 Force max component initial, final = 16.532880 1.2134138 Final line search alpha, max atom move = 0.00021508616 0.00026098851 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053748 | 0.053748 | 0.053748 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.99e-05 | 6.99e-05 | 6.99e-05 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001949 | | | 0.36 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736.00 ave 3736 max 3736 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: 46736.0 ave 46736 max 46736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46736 Ave neighs/atom = 109.19626 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1826.7437 0 -1826.7437 -3053.7297 Loop time of 2.2e-06 on 1 procs for 0 steps with 428 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736.00 ave 3736 max 3736 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: 46764.0 ave 46764 max 46764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46764 Ave neighs/atom = 109.26168 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.605 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 -1826.7437 -1826.7437 14.859186 84.17938 4.0451737 -3053.7297 -3053.7297 -199.50373 -9345.4671 383.78167 2.2940671 326.44421 Loop time of 2e-06 on 1 procs for 0 steps with 428 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3736.00 ave 3736 max 3736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23382.0 ave 23382 max 23382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46764.0 ave 46764 max 46764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46764 Ave neighs/atom = 109.26168 Neighbor list builds = 0 Dangerous builds = 0 428 -1826.74371380747 eV 2.29406705045704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01