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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -47.910247 0.0000000) to (16.937554 47.910247 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1591104 5.4439359 5.1068646 Created 358 atoms create_atoms CPU = 0.001 seconds 358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1591104 5.4439359 5.1068646 Created 358 atoms create_atoms CPU = 0.000 seconds 358 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 = 6 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 686 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 = 6 32 2 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2883.5217 0 -2883.5217 -11860.596 278 0 -2906.7014 0 -2906.7014 -34739.02 Loop time of 8.82236 on 1 procs for 278 steps with 686 atoms 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2883.52174198964 -2906.69854259454 -2906.70138679282 Force two-norm initial, final = 4.0673584 0.17718413 Force max component initial, final = 0.64968910 0.064898605 Final line search alpha, max atom move = 1.0000000 0.064898605 Iterations, force evaluations = 278 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7834 | 8.7834 | 8.7834 | 0.0 | 99.56 Neigh | 0.012781 | 0.012781 | 0.012781 | 0.0 | 0.14 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01137 | | | 0.13 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738.00 ave 3738 max 3738 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: 46186.0 ave 46186 max 46186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46186 Ave neighs/atom = 67.326531 Neighbor list builds = 7 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -2906.7014 0 -2906.7014 -34739.02 8288.2612 298 0 -2912.2132 0 -2912.2132 19802.634 8012.8016 Loop time of 0.328186 on 1 procs for 20 steps with 686 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2906.70138679282 -2912.21292528463 -2912.21317598576 Force two-norm initial, final = 449.77584 0.87356716 Force max component initial, final = 337.83243 0.29473311 Final line search alpha, max atom move = 0.00056437490 0.00016633997 Iterations, force evaluations = 20 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32559 | 0.32559 | 0.32559 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005253 | 0.0005253 | 0.0005253 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002072 | | | 0.63 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3741.00 ave 3741 max 3741 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: 46014.0 ave 46014 max 46014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46014 Ave neighs/atom = 67.075802 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 = 6 32 2 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) = 4.676 | 4.676 | 4.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2912.2132 0 -2912.2132 19802.634 Loop time of 2.20002e-06 on 1 procs for 0 steps with 686 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812.00 ave 3812 max 3812 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: 47180.0 ave 47180 max 47180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47180 Ave neighs/atom = 68.775510 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) = 4.676 | 4.676 | 4.676 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 -2912.2132 -2912.2132 16.621711 95.820494 5.030953 19802.634 19802.634 30.566342 59435.391 -58.056496 2.2794968 1502.4906 Loop time of 2.10002e-06 on 1 procs for 0 steps with 686 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812.00 ave 3812 max 3812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23590.0 ave 23590 max 23590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47180.0 ave 47180 max 47180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47180 Ave neighs/atom = 68.775510 Neighbor list builds = 0 Dangerous builds = 0 686 -2912.21317598576 eV 2.279496835923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09