LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -67.4055 0) to (67.4015 67.4055 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59651 5.59651 4.04976 Created 1109 atoms create_atoms CPU = 0.000309944 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59651 5.59651 4.04976 Created 1109 atoms create_atoms CPU = 0.000191927 secs 1109 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 32 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2192 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.064 | 6.064 | 6.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7241.6547 0 -7241.6547 10.443222 106 0 -7259.1285 0 -7259.1285 -5136.4623 Loop time of 1.84249 on 1 procs for 106 steps with 2192 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7241.65474328 -7259.12852308 -7259.12852308 Force two-norm initial, final = 18.6256 0.0195718 Force max component initial, final = 3.47591 0.00570544 Final line search alpha, max atom move = 3.05176e-05 1.74116e-07 Iterations, force evaluations = 106 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7925 | 1.7925 | 1.7925 | 0.0 | 97.29 Neigh | 0.024 | 0.024 | 0.024 | 0.0 | 1.30 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009471 | | | 0.51 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13324 ave 13324 max 13324 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: 378430 ave 378430 max 378430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378430 Ave neighs/atom = 172.641 Neighbor list builds = 3 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.064 | 6.064 | 6.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -7259.1285 0 -7259.1285 -5136.4623 36798.054 178 0 -7259.417 0 -7259.417 -978.32964 36594.802 Loop time of 1.44819 on 1 procs for 72 steps with 2192 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7259.12852308 -7259.41701369 -7259.41701369 Force two-norm initial, final = 145.471 0.500836 Force max component initial, final = 104.632 0.383993 Final line search alpha, max atom move = 2.58849e-08 9.93963e-09 Iterations, force evaluations = 72 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011694 | 0.011694 | 0.011694 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03986 | | | 2.75 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13323 ave 13323 max 13323 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: 378904 ave 378904 max 378904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378904 Ave neighs/atom = 172.858 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7259.417 0 -7259.417 -978.32964 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2192 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 | | 1.192e-06 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13323 ave 13323 max 13323 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: 379554 ave 379554 max 379554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379554 Ave neighs/atom = 173.154 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.202 | 6.202 | 6.202 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 -7259.417 -7259.417 67.299492 134.8111 4.0334991 -978.32964 -978.32964 13.939019 -2932.1836 -16.744295 2.5282069 953.05121 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2192 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 | | 1.192e-06 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13323 ave 13323 max 13323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189777 ave 189777 max 189777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379554 ave 379554 max 379554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379554 Ave neighs/atom = 173.154 Neighbor list builds = 0 Dangerous builds = 0 2192 -7259.41701368567 eV 2.52820685742224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03