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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -38.531088 0.0000000) to (22.243850 38.531088 6.2499824) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8536449 5.4073655 6.2499824 Created 458 atoms create_atoms CPU = 0.001 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8536449 5.4073655 6.2499824 Created 458 atoms create_atoms CPU = 0.000 seconds 458 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 = 8 26 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 17 atoms, new total = 899 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 = 8 26 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3772.4601 0 -3772.4601 534.47636 50 0 -3809.781 0 -3809.781 -17913.515 Loop time of 1.3561 on 1 procs for 50 steps with 899 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3772.46014332233 -3809.77745012204 -3809.78097733632 Force two-norm initial, final = 32.558094 0.20348358 Force max component initial, final = 11.556470 0.089343270 Final line search alpha, max atom move = 1.0000000 0.089343270 Iterations, force evaluations = 50 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 99.51 Neigh | 0.0025765 | 0.0025765 | 0.0025765 | 0.0 | 0.19 Comm | 0.0020875 | 0.0020875 | 0.0020875 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001951 | | | 0.14 Nlocal: 899.000 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858.00 ave 3858 max 3858 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: 68910.0 ave 68910 max 68910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68910 Ave neighs/atom = 76.651835 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3809.781 0 -3809.781 -17913.515 10713.467 54 0 -3810.0415 0 -3810.0415 -7349.5476 10644.241 Loop time of 0.0843701 on 1 procs for 4 steps with 899 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 = -3809.78097733632 -3810.03860477488 -3810.04150819087 Force two-norm initial, final = 113.62411 1.9926714 Force max component initial, final = 81.456324 1.6806997 Final line search alpha, max atom move = 9.8896212e-05 0.00016621484 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083774 | 0.083774 | 0.083774 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001211 | 0.0001211 | 0.0001211 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004747 | | | 0.56 Nlocal: 899.000 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3869.00 ave 3869 max 3869 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: 68800.0 ave 68800 max 68800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68800 Ave neighs/atom = 76.529477 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 = 8 26 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) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3810.0415 0 -3810.0415 -7349.5476 Loop time of 2.3e-06 on 1 procs for 0 steps with 899 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: 899.000 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871.00 ave 3871 max 3871 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: 68884.0 ave 68884 max 68884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68884 Ave neighs/atom = 76.622914 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) = 4.711 | 4.711 | 4.711 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 -3810.0415 -3810.0415 22.167801 77.062175 6.2309006 -7349.5476 -7349.5476 -155.80742 -22145.043 252.20739 2.2165069 750.52044 Loop time of 2.2e-06 on 1 procs for 0 steps with 899 atoms 181.8% 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: 899.000 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871.00 ave 3871 max 3871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34442.0 ave 34442 max 34442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68884.0 ave 68884 max 68884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68884 Ave neighs/atom = 76.622914 Neighbor list builds = 0 Dangerous builds = 0 899 -3810.04150819087 eV 2.21650694433319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01