LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -54.5889 0) to (38.5976 54.5889 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09436 5.267 5.11238 Created 916 atoms create_atoms CPU = 0.000623941 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09436 5.267 5.11238 Created 916 atoms create_atoms CPU = 0.000492096 secs 916 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 13 34 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 13 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6321.1134 0 -6321.1134 -385.08224 44 0 -6343.2577 0 -6343.2577 -5464.8588 Loop time of 0.245192 on 1 procs for 44 steps with 1808 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6321.11336292 -6343.25221171 -6343.25767873 Force two-norm initial, final = 13.8372 0.17739 Force max component initial, final = 2.28562 0.0117345 Final line search alpha, max atom move = 1 0.0117345 Iterations, force evaluations = 44 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23786 | 0.23786 | 0.23786 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040658 | 0.0040658 | 0.0040658 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003264 | | | 1.33 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251 ave 8251 max 8251 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: 154896 ave 154896 max 154896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154896 Ave neighs/atom = 85.6726 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -6343.2577 0 -6343.2577 -5464.8588 21543.618 48 0 -6343.4676 0 -6343.4676 40.524315 21460.499 Loop time of 0.022053 on 1 procs for 4 steps with 1808 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6343.25767873 -6343.46198847 -6343.46760657 Force two-norm initial, final = 122.593 0.889228 Force max component initial, final = 113.089 0.690613 Final line search alpha, max atom move = 8.14685e-05 5.62632e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020639 | 0.020639 | 0.020639 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001131 | | | 5.13 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271 ave 8271 max 8271 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: 154880 ave 154880 max 154880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154880 Ave neighs/atom = 85.6637 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 13 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6343.4676 0 -6343.4676 40.524315 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271 ave 8271 max 8271 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: 154912 ave 154912 max 154912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154912 Ave neighs/atom = 85.6814 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) = 5.308 | 5.308 | 5.308 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 -6343.4676 -6343.4676 38.585433 109.17785 5.0942694 40.524315 40.524315 51.542812 31.253663 38.776471 2.3822119 580.60228 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271 ave 8271 max 8271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77456 ave 77456 max 77456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154912 ave 154912 max 154912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154912 Ave neighs/atom = 85.6814 Neighbor list builds = 0 Dangerous builds = 0 1808 -6343.46760657366 eV 2.38221185015731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00