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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -54.9976 0) to (33.6769 54.9976 8.55393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43175 5.32201 5.70262 Created 1490 atoms create_atoms CPU = 0.000684977 secs 1490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43175 5.32201 5.70262 Created 1490 atoms create_atoms CPU = 0.000555038 secs 1490 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 28 3 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2952 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.039 | 7.039 | 7.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9754.8803 0 -9754.8803 759.35804 27 0 -9784.9155 0 -9784.9155 -5581.2079 Loop time of 0.435096 on 1 procs for 27 steps with 2952 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9754.88025848 -9784.9069712 -9784.9155067 Force two-norm initial, final = 35.2385 0.235787 Force max component initial, final = 6.46338 0.035122 Final line search alpha, max atom move = 1 0.035122 Iterations, force evaluations = 27 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41272 | 0.41272 | 0.41272 | 0.0 | 94.86 Neigh | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.88 Comm | 0.0027876 | 0.0027876 | 0.0027876 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00273 | | | 0.63 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 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: 586898 ave 586898 max 586898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586898 Ave neighs/atom = 198.814 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.039 | 7.039 | 7.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -9784.9155 0 -9784.9155 -5581.2079 31686.247 31 0 -9785.1111 0 -9785.1111 -1504.4622 31559.687 Loop time of 0.0773361 on 1 procs for 4 steps with 2952 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9784.9155067 -9785.10907948 -9785.11106136 Force two-norm initial, final = 129.513 0.257147 Force max component initial, final = 106.174 0.0688678 Final line search alpha, max atom move = 0.000120522 8.30008e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075352 | 0.075352 | 0.075352 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001552 | | | 2.01 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 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: 587606 ave 587606 max 587606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587606 Ave neighs/atom = 199.054 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.177 | 7.177 | 7.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9785.1111 0 -9785.1111 -1504.4622 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 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: 587964 ave 587964 max 587964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587964 Ave neighs/atom = 199.175 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) = 7.177 | 7.177 | 7.177 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 -9785.1111 -9785.1111 33.641595 109.99514 8.5286952 -1504.4622 -1504.4622 -3.0934914 -4506.8073 -3.4858655 2.2332772 868.2439 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293982 ave 293982 max 293982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587964 ave 587964 max 587964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587964 Ave neighs/atom = 199.175 Neighbor list builds = 0 Dangerous builds = 0 2952 -9660.4668993718 eV 2.23327724548054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00