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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -35.676797 0.0000000) to (17.836615 35.676797 3.5673230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9942522 4.9942522 3.5673230 Created 202 atoms create_atoms CPU = 0.000 seconds 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9942522 4.9942522 3.5673230 Created 202 atoms create_atoms CPU = 0.000 seconds 202 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 26 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 392 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1632.8739 0 -1632.8739 -6844.8976 64 0 -1652.0739 0 -1652.0739 7263.0245 Loop time of 0.685985 on 1 procs for 64 steps with 392 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1632.87394753333 -1652.07233543978 -1652.07385681082 Force two-norm initial, final = 23.963823 0.13617052 Force max component initial, final = 6.2680238 0.017043630 Final line search alpha, max atom move = 1.0000000 0.017043630 Iterations, force evaluations = 64 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68193 | 0.68193 | 0.68193 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023075 | 0.0023075 | 0.0023075 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001746 | | | 0.25 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2532.00 ave 2532 max 2532 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: 21000.0 ave 21000 max 21000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21000 Ave neighs/atom = 53.571429 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1652.0739 0 -1652.0739 7263.0245 4540.1555 79 0 -1652.9907 0 -1652.9907 2147.9224 4575.4215 Loop time of 0.102098 on 1 procs for 15 steps with 392 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 = -1652.07385681082 -1652.98968014873 -1652.99067658712 Force two-norm initial, final = 120.70056 1.7122693 Force max component initial, final = 91.947772 0.74052745 Final line search alpha, max atom move = 0.00038129346 0.00028235827 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10075 | 0.10075 | 0.10075 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002823 | 0.0002823 | 0.0002823 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001069 | | | 1.05 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2580.00 ave 2580 max 2580 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: 23008.0 ave 23008 max 23008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23008 Ave neighs/atom = 58.693878 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1652.9907 0 -1652.9907 2147.9224 Loop time of 2.30002e-06 on 1 procs for 0 steps with 392 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: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2556.00 ave 2556 max 2556 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: 22988.0 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 58.642857 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) = 4.573 | 4.573 | 4.573 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 -1652.9907 -1652.9907 18.095906 71.353595 3.5435202 2147.9224 2147.9224 -263.08029 6590.0504 116.79703 2.3224815 174.45646 Loop time of 3.00002e-06 on 1 procs for 0 steps with 392 atoms 200.0% 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 | | 3e-06 | | |100.00 Nlocal: 392.000 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2556.00 ave 2556 max 2556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11494.0 ave 11494 max 11494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22988.0 ave 22988 max 22988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22988 Ave neighs/atom = 58.642857 Neighbor list builds = 0 Dangerous builds = 0 392 -1652.99067658712 eV 2.32248146491396 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00