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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -75.2661 0) to (37.631 75.2661 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86989 4.86989 4.08165 Created 681 atoms create_atoms CPU = 0.000231981 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86989 4.86989 4.08165 Created 681 atoms create_atoms CPU = 0.000119925 secs 681 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 25 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1351 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4818.5322 0 -4818.5322 140.28094 476 0 -4828.9324 0 -4828.9324 -2556.4171 Loop time of 15.7084 on 1 procs for 476 steps with 1351 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4818.53223077 -4828.93244984 -4828.93244984 Force two-norm initial, final = 13.5393 2.05641e-06 Force max component initial, final = 3.33678 6.34211e-07 Final line search alpha, max atom move = 1 6.34211e-07 Iterations, force evaluations = 476 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.561 | 15.561 | 15.561 | 0.0 | 99.06 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 0.16 Comm | 0.088437 | 0.088437 | 0.088437 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03361 | | | 0.21 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16618 ave 16618 max 16618 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: 575870 ave 575870 max 575870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575870 Ave neighs/atom = 426.255 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 : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 476 0 -4828.9324 0 -4828.9324 -2556.4171 23121.251 1476 0 -4828.9773 0 -4828.9773 -262.51328 23064.657 Loop time of 31.3664 on 1 procs for 1000 steps with 1351 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4828.93244984 -4828.97728289 -4828.97728291 Force two-norm initial, final = 50.9585 0.0215678 Force max component initial, final = 38.1332 0.0183229 Final line search alpha, max atom move = 0.0938267 0.00171917 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.706 | 30.706 | 30.706 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4926 | | | 1.57 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16611 ave 16611 max 16611 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: 575902 ave 575902 max 575902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575902 Ave neighs/atom = 426.278 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 10.16 | 10.16 | 10.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4828.9773 0 -4828.9773 -262.51328 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16611 ave 16611 max 16611 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: 576106 ave 576106 max 576106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576106 Ave neighs/atom = 426.429 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) = 10.16 | 10.16 | 10.16 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 -4828.9773 -4828.9773 37.597721 150.53216 4.075268 -262.51328 -262.51328 1.2716639 -788.89936 0.087862103 2.4706574 556.00322 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1351 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 | | 1.907e-06 | | |100.00 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16611 ave 16611 max 16611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288053 ave 288053 max 288053 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576106 ave 576106 max 576106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576106 Ave neighs/atom = 426.429 Neighbor list builds = 0 Dangerous builds = 0 1351 -4828.97728291064 eV 2.47065741318885 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:47