LAMMPS (24 Jan 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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -79.988 0) to (48.98 79.988 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66435 5.71314 6.59696 Created 2357 atoms create_atoms CPU = 0.00188994 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66435 5.71314 6.59696 Created 2357 atoms create_atoms CPU = 0.00160813 secs 2357 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 28 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 4674 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 17.21 | 17.21 | 17.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13342.437 0 -13342.437 1838.5396 64 0 -13436.936 0 -13436.936 -2403.4317 Loop time of 5.72002 on 1 procs for 64 steps with 4674 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 = -13342.4367099 -13436.923602 -13436.9364681 Force two-norm initial, final = 54.8435 0.383889 Force max component initial, final = 8.71241 0.0313923 Final line search alpha, max atom move = 1 0.0313923 Iterations, force evaluations = 64 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5474 | 5.5474 | 5.5474 | 0.0 | 96.98 Neigh | 0.1347 | 0.1347 | 0.1347 | 0.0 | 2.35 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01569 | | | 0.27 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22400 ave 22400 max 22400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85977e+06 ave 1.85977e+06 max 1.85977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1859768 Ave neighs/atom = 397.896 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -13436.936 0 -13436.936 -2403.4317 77536.885 66 0 -13437.099 0 -13437.099 -310.5939 77321.746 Loop time of 0.219703 on 1 procs for 2 steps with 4674 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 = -13436.9364681 -13437.0861257 -13437.0991393 Force two-norm initial, final = 165.932 5.94058 Force max component initial, final = 117.561 4.71147 Final line search alpha, max atom move = 2.67208e-05 0.000125894 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21671 | 0.21671 | 0.21671 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002298 | | | 1.05 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22388 ave 22388 max 22388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.85573e+06 ave 1.85573e+06 max 1.85573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1855726 Ave neighs/atom = 397.032 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 16.34 | 16.34 | 16.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13437.099 0 -13437.099 -310.5939 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4674 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22399 ave 22399 max 22399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.90857e+06 ave 1.90857e+06 max 1.90857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908566 Ave neighs/atom = 408.337 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) = 16.34 | 16.34 | 16.34 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 -13437.099 -13437.099 48.90916 159.97594 9.8822717 -310.5939 -310.5939 -74.409221 -954.86842 97.49593 2.5239767 2193.7428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4674 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22399 ave 22399 max 22399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 954283 ave 954283 max 954283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.90857e+06 ave 1.90857e+06 max 1.90857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908566 Ave neighs/atom = 408.337 Neighbor list builds = 0 Dangerous builds = 0 4674 -13437.0991393041 eV 2.52397665033164 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06