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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -48.2222 0) to (24.1095 48.2222 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.09406 4.09406 3.31169 Created 426 atoms create_atoms CPU = 0.000164032 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.09406 4.09406 3.31169 Created 426 atoms create_atoms CPU = 0.00011301 secs 426 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 26 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 838 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3210.3332 0 -3210.3332 22580.57 160 0 -3248.9608 0 -3248.9608 92501.474 Loop time of 1.39418 on 1 procs for 160 steps with 838 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 = -3210.33316281 -3248.95779364 -3248.9608336 Force two-norm initial, final = 85.6643 0.312776 Force max component initial, final = 26.6716 0.0304616 Final line search alpha, max atom move = 0.963333 0.0293447 Iterations, force evaluations = 160 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 98.04 Neigh | 0.0042529 | 0.0042529 | 0.0042529 | 0.0 | 0.31 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007251 | | | 0.52 Nlocal: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7718 ave 7718 max 7718 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: 163352 ave 163352 max 163352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163352 Ave neighs/atom = 194.931 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 : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160 0 -3248.9608 0 -3248.9608 92501.474 7700.4091 540 0 -3322.9659 0 -3322.9659 -12573.358 9836.4565 Loop time of 1.5777 on 1 procs for 380 steps with 838 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3248.9608336 -3322.96278819 -3322.96586159 Force two-norm initial, final = 540.383 5.37063 Force max component initial, final = 420.341 4.11525 Final line search alpha, max atom move = 0.000788874 0.00324641 Iterations, force evaluations = 380 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 94.87 Neigh | 0.010029 | 0.010029 | 0.010029 | 0.0 | 0.64 Comm | 0.016282 | 0.016282 | 0.016282 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05457 | | | 3.46 Nlocal: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6622 ave 6622 max 6622 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: 125344 ave 125344 max 125344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125344 Ave neighs/atom = 149.575 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.124 | 5.124 | 5.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3322.9659 0 -3322.9659 -12573.358 Loop time of 1.19209e-06 on 1 procs for 0 steps with 838 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: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6629 ave 6629 max 6629 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: 124832 ave 124832 max 124832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124832 Ave neighs/atom = 148.964 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) = 5.124 | 5.124 | 5.124 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 -3322.9659 -3322.9659 27.042951 96.444424 3.7714424 -12573.358 -12573.358 751.85549 -38039.889 -432.03901 2.2898554 446.4601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 838 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: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6629 ave 6629 max 6629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62416 ave 62416 max 62416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124832 ave 124832 max 124832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124832 Ave neighs/atom = 148.964 Neighbor list builds = 0 Dangerous builds = 0 838 -3322.96586159422 eV 2.28985540088309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03