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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -52.393493 0.0000000) to (30.247064 52.393493 7.0008348) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4815136 6.2368394 7.0008348 Created 676 atoms create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4815136 6.2368394 7.0008348 Created 676 atoms create_atoms CPU = 0.000 seconds 676 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 = 11 35 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 32 atoms, new total = 1320 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 = 11 35 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) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4422.3914 0 -4422.3914 -2671.1043 30 0 -4431.1587 0 -4431.1587 -8551.9455 Loop time of 0.711496 on 1 procs for 30 steps with 1320 atoms 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4422.39144223013 -4431.15514531959 -4431.1587125875 Force two-norm initial, final = 7.3191837 0.46093751 Force max component initial, final = 1.8833015 0.060439468 Final line search alpha, max atom move = 0.062500000 0.0037774668 Iterations, force evaluations = 30 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70426 | 0.70426 | 0.70426 | 0.0 | 98.98 Neigh | 0.0031101 | 0.0031101 | 0.0031101 | 0.0 | 0.44 Comm | 0.0021483 | 0.0021483 | 0.0021483 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001981 | | | 0.28 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782.00 ave 4782 max 4782 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: 70696.0 ave 70696 max 70696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70696 Ave neighs/atom = 53.557576 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4431.1587 0 -4431.1587 -8551.9455 22189.136 35 0 -4431.4891 0 -4431.4891 -2305.9461 22034.79 Loop time of 0.0734383 on 1 procs for 5 steps with 1320 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4431.15871258751 -4431.48866577775 -4431.48907695667 Force two-norm initial, final = 136.16528 2.2678102 Force max component initial, final = 96.880117 1.7237423 Final line search alpha, max atom move = 0.0013513303 0.0023293451 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072328 | 0.072328 | 0.072328 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002112 | 0.0002112 | 0.0002112 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008992 | | | 1.22 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765.00 ave 4765 max 4765 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: 70760.0 ave 70760 max 70760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70760 Ave neighs/atom = 53.606061 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 = 11 35 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) = 4.794 | 4.794 | 4.794 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4431.4891 0 -4431.4891 -2305.9461 Loop time of 2.3999e-06 on 1 procs for 0 steps with 1320 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4777.00 ave 4777 max 4777 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: 70776.0 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 53.618182 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) = 4.794 | 4.794 | 4.794 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 -4431.4891 -4431.4891 30.150685 104.78699 6.9743603 -2305.9461 -2305.9461 -49.722116 -6992.9775 124.86143 2.6238881 852.6625 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1320 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 | | 2.5e-06 | | |100.00 Nlocal: 1320.00 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4777.00 ave 4777 max 4777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35388.0 ave 35388 max 35388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70776.0 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 53.618182 Neighbor list builds = 0 Dangerous builds = 0 1320 -4431.48907695667 eV 2.62388809208126 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00