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 -37.449891 0.0000000) to (17.652698 37.449891 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7163575 4.5987578 4.0498067 Created 230 atoms create_atoms CPU = 0.000 seconds 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7163575 4.5987578 4.0498067 Created 230 atoms create_atoms CPU = 0.000 seconds 230 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 6 24 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 454 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1874.0151 0 -1874.0151 39353.555 78 0 -1936.6063 0 -1936.6063 1702.5176 Loop time of 2.12247 on 1 procs for 78 steps with 454 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1874.01510226618 -1936.60459502798 -1936.6062781359 Force two-norm initial, final = 110.78027 0.14086051 Force max component initial, final = 36.194694 0.032431575 Final line search alpha, max atom move = 1.0000000 0.032431575 Iterations, force evaluations = 78 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1151 | 2.1151 | 2.1151 | 0.0 | 99.65 Neigh | 0.0026518 | 0.0026518 | 0.0026518 | 0.0 | 0.12 Comm | 0.0029776 | 0.0029776 | 0.0029776 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001722 | | | 0.08 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630.00 ave 3630 max 3630 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: 44316.0 ave 44316 max 44316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44316 Ave neighs/atom = 97.612335 Neighbor list builds = 2 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -1936.6063 0 -1936.6063 1702.5176 5354.5866 80 0 -1936.6158 0 -1936.6158 1180.0321 5356.1838 Loop time of 0.0527564 on 1 procs for 2 steps with 454 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 = -1936.6062781359 -1936.6148154909 -1936.61583148098 Force two-norm initial, final = 9.7008307 1.8908434 Force max component initial, final = 7.2052267 1.8106536 Final line search alpha, max atom move = 0.00029461265 0.00053344146 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052501 | 0.052501 | 0.052501 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.75e-05 | 6.75e-05 | 6.75e-05 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001876 | | | 0.36 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626.00 ave 3626 max 3626 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: 44208.0 ave 44208 max 44208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44208 Ave neighs/atom = 97.374449 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1936.6158 0 -1936.6158 1180.0321 Loop time of 1.80001e-06 on 1 procs for 0 steps with 454 atoms 111.1% 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 | | 1.8e-06 | | |100.00 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626.00 ave 3626 max 3626 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: 44280.0 ave 44280 max 44280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44280 Ave neighs/atom = 97.533040 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) = 4.603 | 4.603 | 4.603 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 -1936.6158 -1936.6158 17.678408 74.899783 4.0451234 1180.0321 1180.0321 -156.80639 4237.8909 -540.98814 2.2848353 319.03354 Loop time of 2.00002e-06 on 1 procs for 0 steps with 454 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: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626.00 ave 3626 max 3626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22140.0 ave 22140 max 22140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44280.0 ave 44280 max 44280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44280 Ave neighs/atom = 97.533040 Neighbor list builds = 0 Dangerous builds = 0 454 -1936.61583148098 eV 2.28483529428704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02