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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -41.223841 0.0000000) to (35.697393 41.223841 7.0008348) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4072245 6.3415076 7.0008348 Created 628 atoms create_atoms CPU = 0.001 seconds 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4072245 6.3415076 7.0008348 Created 629 atoms create_atoms CPU = 0.001 seconds 629 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 ghost atom cutoff = 6 binsize = 3, bins = 12 28 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1231 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 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4113.2088 0 -4113.2088 874.42087 23 0 -4128.3151 0 -4128.3151 -2767.9686 Loop time of 0.813039 on 1 procs for 23 steps with 1231 atoms 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4113.20877681327 -4128.31432644808 -4128.31506568948 Force two-norm initial, final = 21.304529 1.4221076 Force max component initial, final = 5.2546852 0.25428477 Final line search alpha, max atom move = 0.098142147 0.024956053 Iterations, force evaluations = 23 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8105 | 0.8105 | 0.8105 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 0.17 Nlocal: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782.00 ave 3782 max 3782 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: 65604.0 ave 65604 max 65604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65604 Ave neighs/atom = 53.293258 Neighbor list builds = 0 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -4128.3151 0 -4128.3151 -2767.9686 20604.629 25 0 -4128.3608 0 -4128.3608 -373.78881 20552.123 Loop time of 0.0378815 on 1 procs for 2 steps with 1231 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 = -4128.31506568947 -4128.35796284978 -4128.36079778595 Force two-norm initial, final = 49.794891 1.6013899 Force max component initial, final = 36.361354 0.26010680 Final line search alpha, max atom move = 0.00010735479 2.7923709e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037324 | 0.037324 | 0.037324 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001305 | 0.0001305 | 0.0001305 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004268 | | | 1.13 Nlocal: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782.00 ave 3782 max 3782 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: 65824.0 ave 65824 max 65824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65824 Ave neighs/atom = 53.471974 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 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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/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) = 4.740 | 4.740 | 4.740 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4128.3608 0 -4128.3608 -373.78881 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1231 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: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782.00 ave 3782 max 3782 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: 65824.0 ave 65824 max 65824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65824 Ave neighs/atom = 53.471974 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) = 4.740 | 4.740 | 4.740 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 -4128.3608 -4128.3608 35.650073 82.447683 6.9922641 -373.78881 -373.78881 -19.85649 -1106.8051 5.2951773 2.5456973 1030.4788 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1231 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: 1231.00 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782.00 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32912.0 ave 32912 max 32912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65824.0 ave 65824 max 65824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65824 Ave neighs/atom = 53.471974 Neighbor list builds = 0 Dangerous builds = 0 1231 -4128.36079778595 eV 2.54569734497446 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01