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 -35.308260 0.0000000) to (12.482343 35.308260 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5987578 3.7163575 4.0498067 Created 153 atoms create_atoms CPU = 0.000 seconds 153 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5987578 3.7163575 4.0498067 Created 153 atoms create_atoms CPU = 0.000 seconds 153 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 = 4 22 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 = 300 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 = 4 22 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1263.8402 0 -1263.8402 7944.8327 28 0 -1279.012 0 -1279.012 -11861.106 Loop time of 0.638865 on 1 procs for 28 steps with 300 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 = -1263.84024979025 -1279.0110303505 -1279.0120414526 Force two-norm initial, final = 38.409840 0.096409630 Force max component initial, final = 12.275178 0.015876280 Final line search alpha, max atom move = 1.0000000 0.015876280 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63638 | 0.63638 | 0.63638 | 0.0 | 99.61 Neigh | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.16 Comm | 0.0009208 | 0.0009208 | 0.0009208 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005353 | | | 0.08 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2600.00 ave 2600 max 2600 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: 32486.0 ave 32486 max 32486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32486 Ave neighs/atom = 108.28667 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1279.012 0 -1279.012 -11861.106 3569.7411 32 0 -1279.0862 0 -1279.0862 -1863.3538 3548.4782 Loop time of 0.0809325 on 1 procs for 4 steps with 300 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 = -1279.0120414526 -1279.08598348734 -1279.08622237733 Force two-norm initial, final = 34.977111 0.25387383 Force max component initial, final = 25.910438 0.19812088 Final line search alpha, max atom move = 0.00057839447 0.00011459202 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080527 | 0.080527 | 0.080527 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.13e-05 | 9.13e-05 | 9.13e-05 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003146 | | | 0.39 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604.00 ave 2604 max 2604 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: 32644.0 ave 32644 max 32644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32644 Ave neighs/atom = 108.81333 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 = 4 22 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1279.0862 0 -1279.0862 -1863.3538 Loop time of 2.29999e-06 on 1 procs for 0 steps with 300 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604.00 ave 2604 max 2604 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: 32684.0 ave 32684 max 32684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32684 Ave neighs/atom = 108.94667 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) = 4.566 | 4.566 | 4.566 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 -1279.0862 -1279.0862 12.447992 70.616521 4.0367934 -1863.3538 -1863.3538 89.20756 -5632.3792 -46.889727 2.3171403 256.54522 Loop time of 2.19999e-06 on 1 procs for 0 steps with 300 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: 300.000 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2604.00 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16342.0 ave 16342 max 16342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32684.0 ave 32684 max 32684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32684 Ave neighs/atom = 108.94667 Neighbor list builds = 0 Dangerous builds = 0 300 -1279.08622237733 eV 2.31714031349814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00