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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -38.5744 0) to (38.5707 38.5744 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12001 5.12001 3.62843 Created 453 atoms create_atoms CPU = 0.00026083 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12001 5.12001 3.62843 Created 453 atoms create_atoms CPU = 0.000182152 secs 453 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 21 1 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 903 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3696.9348 0 -3696.9348 35606.944 151 0 -3785.5074 0 -3785.5074 -5980.8655 Loop time of 0.783318 on 1 procs for 151 steps with 903 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3696.93476301 -3785.5036392 -3785.50736496 Force two-norm initial, final = 75.0914 0.215265 Force max component initial, final = 18.2315 0.0828543 Final line search alpha, max atom move = 1 0.0828543 Iterations, force evaluations = 151 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76093 | 0.76093 | 0.76093 | 0.0 | 97.14 Neigh | 0.0061622 | 0.0061622 | 0.0061622 | 0.0 | 0.79 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005918 | | | 0.76 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6587 ave 6587 max 6587 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: 132824 ave 132824 max 132824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132824 Ave neighs/atom = 147.092 Neighbor list builds = 2 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -3785.5074 0 -3785.5074 -5980.8655 10797.052 201 0 -3795.4005 0 -3795.4005 -20191.865 10910.689 Loop time of 0.148683 on 1 procs for 50 steps with 903 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3785.50736496 -3795.39901541 -3795.40048625 Force two-norm initial, final = 304.95 3.51938 Force max component initial, final = 242.305 2.78332 Final line search alpha, max atom move = 0.000183869 0.000511768 Iterations, force evaluations = 50 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13733 | 0.13733 | 0.13733 | 0.0 | 92.36 Neigh | 0.003479 | 0.003479 | 0.003479 | 0.0 | 2.34 Comm | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006075 | | | 4.09 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6647 ave 6647 max 6647 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: 135222 ave 135222 max 135222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135222 Ave neighs/atom = 149.748 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3795.4005 0 -3795.4005 -20191.865 Loop time of 9.53674e-07 on 1 procs for 0 steps with 903 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: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6662 ave 6662 max 6662 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: 134134 ave 134134 max 134134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134134 Ave neighs/atom = 148.543 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) = 5.102 | 5.102 | 5.102 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 -3795.4005 -3795.4005 37.293913 77.148717 3.7921503 -20191.865 -20191.865 -395.18617 -60163.027 -17.382457 2.3330232 243.99032 Loop time of 2.14577e-06 on 1 procs for 0 steps with 903 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 | | 2.146e-06 | | |100.00 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6662 ave 6662 max 6662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67067 ave 67067 max 67067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134134 ave 134134 max 134134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134134 Ave neighs/atom = 148.543 Neighbor list builds = 0 Dangerous builds = 0 903 -3795.40027096137 eV 2.33302320027745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00