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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -55.0859 0) to (55.0818 55.0859 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06157 5.06157 4.0497 Created 742 atoms create_atoms CPU = 0.00031209 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06157 5.06157 4.0497 Created 742 atoms create_atoms CPU = 0.000178099 secs 742 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1460 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4891.6128 0 -4891.6128 -381.89183 545 0 -4907.1148 0 -4907.1148 -5328.6539 Loop time of 3.86929 on 1 procs for 545 steps with 1460 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 = -4891.61284033 -4907.11484516 -4907.11484516 Force two-norm initial, final = 27.9154 1.16636e-05 Force max component initial, final = 6.93785 2.12455e-06 Final line search alpha, max atom move = 1 2.12455e-06 Iterations, force evaluations = 545 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7674 | 3.7674 | 3.7674 | 0.0 | 97.37 Neigh | 0.012844 | 0.012844 | 0.012844 | 0.0 | 0.33 Comm | 0.054238 | 0.054238 | 0.054238 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03481 | | | 0.90 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9102 ave 9102 max 9102 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: 171484 ave 171484 max 171484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171484 Ave neighs/atom = 117.455 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 : 545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press Volume 545 0 -4907.1148 0 -4907.1148 -5328.6539 24575.429 1545 0 -4907.3344 0 -4907.3344 -702.58928 24440.703 Loop time of 7.32356 on 1 procs for 1000 steps with 1460 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4907.11484516 -4907.33439376 -4907.33439394 Force two-norm initial, final = 109.416 0.0193478 Force max component initial, final = 79.8773 0.0140523 Final line search alpha, max atom move = 0.0280271 0.000393846 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8924 | 6.8924 | 6.8924 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093704 | 0.093704 | 0.093704 | 0.0 | 1.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3375 | | | 4.61 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9090 ave 9090 max 9090 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: 170848 ave 170848 max 170848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170848 Ave neighs/atom = 117.019 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.231 | 5.231 | 5.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4907.3344 0 -4907.3344 -702.58928 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104 ave 9104 max 9104 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: 178452 ave 178452 max 178452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178452 Ave neighs/atom = 122.227 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) = 5.231 | 5.231 | 5.231 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 -4907.3344 -4907.3344 54.959834 110.17176 4.0364354 -702.58928 -702.58928 0.8346876 -2109.5207 0.91816497 2.5868891 971.52499 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104 ave 9104 max 9104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89226 ave 89226 max 89226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178452 ave 178452 max 178452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178452 Ave neighs/atom = 122.227 Neighbor list builds = 0 Dangerous builds = 0 1460 -4907.33439394335 eV 2.58688906186547 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11