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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -49.0437 0) to (24.5198 49.0437 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63889 4.63889 4.03104 Created 298 atoms create_atoms CPU = 0.0002141 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63889 4.63889 4.03104 Created 298 atoms create_atoms CPU = 8.2016e-05 secs 298 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 588 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1954.252 0 -1954.252 8105.7896 28 0 -1969.4437 0 -1969.4437 -1432.1769 Loop time of 0.088906 on 1 procs for 28 steps with 588 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1954.25199926 -1969.44174322 -1969.44366512 Force two-norm initial, final = 22.1805 0.112191 Force max component initial, final = 5.85801 0.0187532 Final line search alpha, max atom move = 1 0.0187532 Iterations, force evaluations = 28 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086657 | 0.086657 | 0.086657 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008245 | | | 0.93 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 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: 77432 ave 77432 max 77432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77432 Ave neighs/atom = 131.687 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1969.4437 0 -1969.4437 -1432.1769 9694.9925 29 0 -1969.4455 0 -1969.4455 -815.85587 9686.9662 Loop time of 0.00567102 on 1 procs for 1 steps with 588 atoms 176.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1969.44366512 -1969.44366512 -1969.4454981 Force two-norm initial, final = 5.76655 1.551 Force max component initial, final = 5.34035 1.43311 Final line search alpha, max atom move = 0.000187254 0.000268354 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005378 | 0.005378 | 0.005378 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002117 | | | 3.73 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 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: 76988 ave 76988 max 76988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76988 Ave neighs/atom = 130.932 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1969.4455 0 -1969.4455 -815.85587 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 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: 77044 ave 77044 max 77044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77044 Ave neighs/atom = 131.027 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) = 4.645 | 4.645 | 4.645 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 -1969.4455 -1969.4455 24.505404 98.087404 4.0300708 -815.85587 -815.85587 -96.203437 -2588.3361 236.97191 2.6229125 268.09012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38522 ave 38522 max 38522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77044 ave 77044 max 77044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77044 Ave neighs/atom = 131.027 Neighbor list builds = 0 Dangerous builds = 0 588 -1969.44549810456 eV 2.62291254098651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00