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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -57.975723 0.0000000) to (47.333781 57.975723 9.5955615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8356716 5.5589402 6.3970410 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8356716 5.5589402 6.3970410 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 36 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 43 atoms, new total = 3467 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19790.725 0 -19790.725 4573.9165 52 0 -19907.666 0 -19907.666 -6250.4947 Loop time of 1.83661 on 1 procs for 52 steps with 3467 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 = -19790.7254780252 -19907.6482947171 -19907.6659126397 Force two-norm initial, final = 86.444205 0.55123341 Force max component initial, final = 15.884981 0.19496605 Final line search alpha, max atom move = 1.0000000 0.19496605 Iterations, force evaluations = 52 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8271 | 1.8271 | 1.8271 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040241 | 0.0040241 | 0.0040241 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00549 | | | 0.30 Nlocal: 3467.00 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8400.00 ave 8400 max 8400 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: 267306.0 ave 267306 max 267306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267306 Ave neighs/atom = 77.100087 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -19907.666 0 -19907.666 -6250.4947 52664.474 55 0 -19908 0 -19908 -857.85147 52500.184 Loop time of 0.118294 on 1 procs for 3 steps with 3467 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 = -19907.6659126397 -19907.9964345023 -19907.9997332973 Force two-norm initial, final = 293.08489 0.62565997 Force max component initial, final = 229.16258 0.20418477 Final line search alpha, max atom move = 6.1951355e-05 1.2649523e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11706 | 0.11706 | 0.11706 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002374 | 0.0002374 | 0.0002374 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000998 | | | 0.84 Nlocal: 3467.00 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 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: 267828.0 ave 267828 max 267828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267828 Ave neighs/atom = 77.250649 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.823 | 5.823 | 5.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19908 0 -19908 -857.85147 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3467 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: 3467.00 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 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: 267844.0 ave 267844 max 267844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267844 Ave neighs/atom = 77.255264 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) = 5.823 | 5.823 | 5.823 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 -19908 -19908 47.23649 115.95145 9.5853293 -857.85147 -857.85147 -0.86012897 -2571.6672 -1.0270578 2.4805872 2162.2778 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3467 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: 3467.00 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133922.0 ave 133922 max 133922 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267844.0 ave 267844 max 267844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267844 Ave neighs/atom = 77.255264 Neighbor list builds = 0 Dangerous builds = 0 3467 -19907.9997332973 eV 2.48058716113243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02