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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -39.2047 0) to (13.0672 39.2047 3.16926) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84329 3.84329 3.16926 Created 103 atoms create_atoms CPU = 0.000132799 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84329 3.84329 3.16926 Created 103 atoms create_atoms CPU = 2.7895e-05 secs 103 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 24 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 203 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.401 | 4.401 | 4.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2173.0399 0 -2173.0399 13810.629 36 0 -2192.5804 0 -2192.5804 -951.03529 Loop time of 2.47508 on 1 procs for 36 steps with 203 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2173.0398708 -2192.57841166 -2192.58039338 Force two-norm initial, final = 45.311 0.14925 Force max component initial, final = 16.2329 0.0425022 Final line search alpha, max atom move = 1 0.0425022 Iterations, force evaluations = 36 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4737 | 2.4737 | 2.4737 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005028 | | | 0.02 Nlocal: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 13114 ave 13114 max 13114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13114 Ave neighs/atom = 64.601 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.401 | 4.401 | 4.401 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2192.5804 0 -2192.5804 -951.03529 3247.1942 38 0 -2192.5878 0 -2192.5878 3048.1229 3242.2052 Loop time of 0.214839 on 1 procs for 2 steps with 203 atoms 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2192.58039338 -2192.58780862 -2192.58783356 Force two-norm initial, final = 13.5101 0.159025 Force max component initial, final = 10.3643 0.0398181 Final line search alpha, max atom move = 0.00278626 0.000110943 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21459 | 0.21459 | 0.21459 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001881 | | | 0.09 Nlocal: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 13044 ave 13044 max 13044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13044 Ave neighs/atom = 64.2562 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2192.5878 0 -2192.5878 3048.1229 Loop time of 1.19209e-06 on 1 procs for 0 steps with 203 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: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 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: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13046 Ave neighs/atom = 64.266 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) = 4.539 | 4.539 | 4.539 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 -2192.5878 -2192.5878 13.058914 78.409463 3.1663938 3048.1229 3048.1229 -19.664165 9150.6464 13.386352 2.462364 121.55468 Loop time of 1.19209e-06 on 1 procs for 0 steps with 203 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: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2177 ave 2177 max 2177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6523 ave 6523 max 6523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13046 Ave neighs/atom = 64.266 Neighbor list builds = 0 Dangerous builds = 0 203 -1105.60287776869 eV 2.46236396984465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02