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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -71.2248 0) to (41.1193 71.2248 6.98377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32605 6.39161 6.98377 Created 1251 atoms create_atoms CPU = 0.000547171 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32605 6.39161 6.98377 Created 1251 atoms create_atoms CPU = 0.000482082 secs 1251 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 38 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2480 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.103 | 6.103 | 6.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8285.6511 0 -8285.6511 1907.1634 44 0 -8315.0734 0 -8315.0734 -2106.3587 Loop time of 0.429038 on 1 procs for 44 steps with 2480 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8285.65110995 -8315.06709012 -8315.0733763 Force two-norm initial, final = 34.6499 0.211368 Force max component initial, final = 5.96959 0.0939234 Final line search alpha, max atom move = 1 0.0939234 Iterations, force evaluations = 44 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4122 | 0.4122 | 0.4122 | 0.0 | 96.08 Neigh | 0.0081871 | 0.0081871 | 0.0081871 | 0.0 | 1.91 Comm | 0.0042024 | 0.0042024 | 0.0042024 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004449 | | | 1.04 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8812 ave 8812 max 8812 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: 309998 ave 309998 max 309998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309998 Ave neighs/atom = 124.999 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.103 | 6.103 | 6.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -8315.0734 0 -8315.0734 -2106.3587 40906.965 47 0 -8315.1633 0 -8315.1633 -42.897114 40802.223 Loop time of 0.036896 on 1 procs for 3 steps with 2480 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8315.0733763 -8315.16107953 -8315.16329534 Force two-norm initial, final = 88.3143 0.221975 Force max component initial, final = 75.6163 0.0919505 Final line search alpha, max atom move = 0.000121553 1.11768e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03527 | 0.03527 | 0.03527 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001288 | | | 3.49 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800 ave 8800 max 8800 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: 310354 ave 310354 max 310354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310354 Ave neighs/atom = 125.143 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.241 | 6.241 | 6.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8315.1633 0 -8315.1633 -42.897114 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800 ave 8800 max 8800 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: 315842 ave 315842 max 315842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315842 Ave neighs/atom = 127.356 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) = 6.241 | 6.241 | 6.241 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 -8315.1633 -8315.1633 41.099441 142.4496 6.9692601 -42.897114 -42.897114 -1.3054131 -127.87359 0.48765633 2.5987119 1325.0123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800 ave 8800 max 8800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157921 ave 157921 max 157921 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315842 ave 315842 max 315842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315842 Ave neighs/atom = 127.356 Neighbor list builds = 0 Dangerous builds = 0 2480 -8315.16329533927 eV 2.59871190843162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00