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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -46.5671 0) to (32.9253 46.5671 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09728 6.32342 5.17371 Created 650 atoms create_atoms CPU = 0.000368118 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09728 6.32342 5.17371 Created 650 atoms create_atoms CPU = 0.000252962 secs 650 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1292 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5123.7606 0 -5123.7606 6338.038 463 0 -5203.4753 0 -5203.4753 -62645.412 Loop time of 3.50129 on 1 procs for 463 steps with 1292 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5123.76056294 -5203.47027589 -5203.47531487 Force two-norm initial, final = 43.0133 0.270555 Force max component initial, final = 13.0713 0.0362047 Final line search alpha, max atom move = 1 0.0362047 Iterations, force evaluations = 463 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.398 | 3.398 | 3.398 | 0.0 | 97.05 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 1.00 Comm | 0.041478 | 0.041478 | 0.041478 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02687 | | | 0.77 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302 ave 7302 max 7302 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: 175436 ave 175436 max 175436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175436 Ave neighs/atom = 135.786 Neighbor list builds = 7 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 : 463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press Volume 463 0 -5203.4753 0 -5203.4753 -62645.412 15865.024 545 0 -5237.204 0 -5237.204 -26084.268 15673.559 Loop time of 0.261736 on 1 procs for 82 steps with 1292 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5203.47531487 -5237.19948094 -5237.20397807 Force two-norm initial, final = 1088.27 7.30952 Force max component initial, final = 1087.67 4.97293 Final line search alpha, max atom move = 0.00040743 0.00202612 Iterations, force evaluations = 82 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24086 | 0.24086 | 0.24086 | 0.0 | 92.02 Neigh | 0.00754 | 0.00754 | 0.00754 | 0.0 | 2.88 Comm | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01025 | | | 3.91 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6429 ave 6429 max 6429 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: 181312 ave 181312 max 181312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181312 Ave neighs/atom = 140.334 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.201 | 5.201 | 5.201 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5237.204 0 -5237.204 -26084.268 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6422 ave 6422 max 6422 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: 181092 ave 181092 max 181092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181092 Ave neighs/atom = 140.164 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) = 5.201 | 5.201 | 5.201 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 -5237.204 -5237.204 30.956705 93.134121 5.4363084 -26084.268 -26084.268 -326.67853 -78460.268 534.1426 2.2652521 2118.7805 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6422 ave 6422 max 6422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90546 ave 90546 max 90546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181092 ave 181092 max 181092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181092 Ave neighs/atom = 140.164 Neighbor list builds = 0 Dangerous builds = 0 1292 -5237.2039780667 eV 2.26525211692361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03