LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -46.2982 0) to (23.1473 46.2982 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08111 5.08111 3.615 Created 330 atoms create_atoms CPU = 0.000168085 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08111 5.08111 3.615 Created 330 atoms create_atoms CPU = 7.29561e-05 secs 330 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 25 1 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 654 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2270.1135 0 -2270.1135 23890.988 81 0 -2308.9276 0 -2308.9276 -457.21861 Loop time of 0.266989 on 1 procs for 81 steps with 654 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2270.11347007 -2308.92562074 -2308.92762313 Force two-norm initial, final = 37.4618 0.145565 Force max component initial, final = 11.4887 0.0415517 Final line search alpha, max atom move = 1 0.0415517 Iterations, force evaluations = 81 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25572 | 0.25572 | 0.25572 | 0.0 | 95.78 Neigh | 0.00401 | 0.00401 | 0.00401 | 0.0 | 1.50 Comm | 0.004781 | 0.004781 | 0.004781 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002482 | | | 0.93 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6228 ave 6228 max 6228 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: 92540 ave 92540 max 92540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92540 Ave neighs/atom = 141.498 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -2308.9276 0 -2308.9276 -457.21861 7748.2334 84 0 -2308.9392 0 -2308.9392 174.37871 7744.664 Loop time of 0.0115919 on 1 procs for 3 steps with 654 atoms 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.92762313 -2308.93860967 -2308.93920712 Force two-norm initial, final = 10.6687 1.99307 Force max component initial, final = 10.4346 1.91281 Final line search alpha, max atom move = 0.000325587 0.000622785 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010916 | 0.010916 | 0.010916 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004795 | | | 4.14 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249 ave 6249 max 6249 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: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 141.058 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2308.9392 0 -2308.9392 174.37871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249 ave 6249 max 6249 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: 92272 ave 92272 max 92272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92272 Ave neighs/atom = 141.089 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) = 4.692 | 4.692 | 4.692 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 -2308.9392 -2308.9392 23.106092 92.596409 3.619778 174.37871 174.37871 111.27985 15.621332 396.23496 2.3059817 156.29989 Loop time of 1.90735e-06 on 1 procs for 0 steps with 654 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249 ave 6249 max 6249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46136 ave 46136 max 46136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92272 ave 92272 max 92272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92272 Ave neighs/atom = 141.089 Neighbor list builds = 0 Dangerous builds = 0 654 -2308.93907572287 eV 2.30598170398739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00