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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -40.6079 0) to (20.3024 40.6079 3.1707) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45662 4.45662 3.1707 Created 165 atoms create_atoms CPU = 0.000149012 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45662 4.45662 3.1707 Created 165 atoms create_atoms CPU = 4.19617e-05 secs 165 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 328 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3522.9918 0 -3522.9918 12223.657 33 0 -3546.825 0 -3546.825 2146.6063 Loop time of 2.46851 on 1 procs for 33 steps with 328 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3522.99177842 -3546.82168356 -3546.82501129 Force two-norm initial, final = 24.1617 0.189362 Force max component initial, final = 6.54711 0.0272683 Final line search alpha, max atom move = 1 0.0272683 Iterations, force evaluations = 33 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4664 | 2.4664 | 2.4664 | 0.0 | 99.92 Neigh | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.02 Comm | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000525 | | | 0.02 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2850 ave 2850 max 2850 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: 21178 ave 21178 max 21178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21178 Ave neighs/atom = 64.5671 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -3546.825 0 -3546.825 2146.6063 5228.09 36 0 -3546.8458 0 -3546.8458 540.18341 5231.2545 Loop time of 0.306081 on 1 procs for 3 steps with 328 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3546.82501129 -3546.84578904 -3546.84579919 Force two-norm initial, final = 20.3243 0.211642 Force max component initial, final = 18.5541 0.056208 Final line search alpha, max atom move = 0.00236483 0.000132923 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30569 | 0.30569 | 0.30569 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003009 | | | 0.10 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2860 ave 2860 max 2860 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: 21174 ave 21174 max 21174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21174 Ave neighs/atom = 64.5549 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3546.8458 0 -3546.8458 540.18341 Loop time of 9.53674e-07 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 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: 21172 ave 21172 max 21172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21172 Ave neighs/atom = 64.5488 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) = 4.569 | 4.569 | 4.569 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 -3546.8458 -3546.8458 20.33758 81.215875 3.1671282 540.18341 540.18341 -13.997965 1651.7436 -17.19544 2.4214577 121.15707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10586 ave 10586 max 10586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21172 ave 21172 max 21172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21172 Ave neighs/atom = 64.5488 Neighbor list builds = 0 Dangerous builds = 0 328 -1013.30142188284 eV 2.42145768354678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02