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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -56.4826 0) to (32.6086 56.4826 4.87911) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38026 4.4959 4.87911 Created 806 atoms create_atoms CPU = 0.00316882 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38026 4.4959 4.87911 Created 806 atoms create_atoms CPU = 0.000921965 secs 806 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 = 9 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1592 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 = 9 29 2 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) = 5.561 | 5.561 | 5.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6233.9178 0 -6233.9178 10476.338 206 0 -6385.3245 0 -6385.3245 65955.083 Loop time of 4.06226 on 1 procs for 206 steps with 1592 atoms 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6233.91777626 -6385.31848442 -6385.32446565 Force two-norm initial, final = 150.321 0.334213 Force max component initial, final = 37.7186 0.0850963 Final line search alpha, max atom move = 0.369783 0.0314672 Iterations, force evaluations = 206 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9681 | 3.9681 | 3.9681 | 0.0 | 97.68 Neigh | 0.040461 | 0.040461 | 0.040461 | 0.0 | 1.00 Comm | 0.026317 | 0.026317 | 0.026317 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02736 | | | 0.67 Nlocal: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9996 ave 9996 max 9996 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: 292896 ave 292896 max 292896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292896 Ave neighs/atom = 183.98 Neighbor list builds = 4 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206 0 -6385.3245 0 -6385.3245 65955.083 17972.88 232 0 -6398.0755 0 -6398.0755 9729.253 18417.187 Loop time of 0.306254 on 1 procs for 26 steps with 1592 atoms 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6385.32446565 -6398.06932429 -6398.0754804 Force two-norm initial, final = 1080.14 7.79043 Force max component initial, final = 1002.08 2.79748 Final line search alpha, max atom move = 6.97974e-05 0.000195257 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28566 | 0.28566 | 0.28566 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005888 | | | 1.92 Nlocal: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9980 ave 9980 max 9980 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: 293240 ave 293240 max 293240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293240 Ave neighs/atom = 184.196 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 = 9 29 2 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) = 5.704 | 5.704 | 5.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6398.0755 0 -6398.0755 9729.253 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1592 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887 ave 9887 max 9887 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: 287624 ave 287624 max 287624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287624 Ave neighs/atom = 180.668 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) = 5.704 | 5.704 | 5.704 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 -6398.0755 -6398.0755 33.442201 112.9652 4.8751026 9729.253 9729.253 -249.58405 29323.044 114.29963 2.2743507 9085.0873 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1592 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: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887 ave 9887 max 9887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143812 ave 143812 max 143812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287624 ave 287624 max 287624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287624 Ave neighs/atom = 180.668 Neighbor list builds = 0 Dangerous builds = 0 1592 -6398.07548040244 eV 2.27435074595275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04