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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -48.7239 0) to (48.7198 48.7239 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33916 5.33916 4.03208 Created 586 atoms create_atoms CPU = 0.000309944 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33916 5.33916 4.03208 Created 586 atoms create_atoms CPU = 0.000145912 secs 586 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 26 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1150 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3832.4337 0 -3832.4337 589.60479 278 0 -3849.0861 0 -3849.0861 -5945.9412 Loop time of 1.42843 on 1 procs for 278 steps with 1150 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3832.43365015 -3849.08605796 -3849.08605796 Force two-norm initial, final = 24.4055 1.26349e-05 Force max component initial, final = 5.17308 3.17179e-06 Final line search alpha, max atom move = 1 3.17179e-06 Iterations, force evaluations = 278 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 97.49 Neigh | 0.0026979 | 0.0026979 | 0.0026979 | 0.0 | 0.19 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01263 | | | 0.88 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545 ave 7545 max 7545 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: 127844 ave 127844 max 127844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127844 Ave neighs/atom = 111.169 Neighbor list builds = 1 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -3849.0861 0 -3849.0861 -5945.9412 19142.874 1278 0 -3849.2744 0 -3849.2744 -1298.45 19029.6 Loop time of 6.18288 on 1 procs for 1000 steps with 1150 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3849.08605796 -3849.27437095 -3849.27437098 Force two-norm initial, final = 89.1024 0.0255669 Force max component initial, final = 66.5482 0.0243721 Final line search alpha, max atom move = 0.245972 0.00599487 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8356 | 5.8356 | 5.8356 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076401 | 0.076401 | 0.076401 | 0.0 | 1.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2709 | | | 4.38 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545 ave 7545 max 7545 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: 126684 ave 126684 max 126684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126684 Ave neighs/atom = 110.16 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3849.2744 0 -3849.2744 -1298.45 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 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: 133920 ave 133920 max 133920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133920 Ave neighs/atom = 116.452 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) = 5.162 | 5.162 | 5.162 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 -3849.2744 -3849.2744 48.556135 97.44775 4.0217377 -1298.45 -1298.45 0.19444081 -3897.5911 2.0467208 2.5136124 1043.8327 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66960 ave 66960 max 66960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133920 ave 133920 max 133920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133920 Ave neighs/atom = 116.452 Neighbor list builds = 0 Dangerous builds = 0 1150 -3849.27437098267 eV 2.51361244851199 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07