LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -41.6347 0) to (50.9875 41.6347 8.61847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82715 5.35258 5.74565 Created 1681 atoms create_atoms CPU = 0.00138211 secs 1681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82715 5.35258 5.74565 Created 1681 atoms create_atoms CPU = 0.0013082 secs 1681 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 50 atoms, new total = 3312 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.468 | 7.468 | 7.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14215.28 0 -14215.28 -3705.1183 48 0 -14329.361 0 -14329.361 -23618.736 Loop time of 1.39944 on 1 procs for 48 steps with 3312 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14215.2795887 -14329.347874 -14329.3609127 Force two-norm initial, final = 90.3103 0.348679 Force max component initial, final = 7.79179 0.0173036 Final line search alpha, max atom move = 1 0.0173036 Iterations, force evaluations = 48 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3688 | 1.3688 | 1.3688 | 0.0 | 97.81 Neigh | 0.018247 | 0.018247 | 0.018247 | 0.0 | 1.30 Comm | 0.0065591 | 0.0065591 | 0.0065591 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005822 | | | 0.42 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11531 ave 11531 max 11531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 655722 ave 655722 max 655722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655722 Ave neighs/atom = 197.984 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.468 | 7.468 | 7.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -14329.361 0 -14329.361 -23618.736 36591.42 53 0 -14331.176 0 -14331.176 -6288.0522 36295.781 Loop time of 0.107523 on 1 procs for 5 steps with 3312 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14329.3609127 -14331.1752872 -14331.1758291 Force two-norm initial, final = 646.518 1.31449 Force max component initial, final = 461.118 0.950578 Final line search alpha, max atom move = 0.000114922 0.000109242 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10506 | 0.10506 | 0.10506 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001985 | | | 1.85 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11337 ave 11337 max 11337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 655538 ave 655538 max 655538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655538 Ave neighs/atom = 197.928 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.603 | 7.603 | 7.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14331.176 0 -14331.176 -6288.0522 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11343 ave 11343 max 11343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656058 ave 656058 max 656058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656058 Ave neighs/atom = 198.085 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) = 7.603 | 7.603 | 7.603 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 -14331.176 -14331.176 50.780788 83.269344 8.5836415 -6288.0522 -6288.0522 41.790474 -18881.213 -24.734445 2.2918057 1338.724 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11343 ave 11343 max 11343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328029 ave 328029 max 328029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656058 ave 656058 max 656058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656058 Ave neighs/atom = 198.085 Neighbor list builds = 0 Dangerous builds = 0 3312 -14331.1758290963 eV 2.29180574953676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01