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 = 4.05 4.05 4.05 Created orthogonal box = (0 -42.4808 0) to (52.0232 42.4808 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.62113 6.17844 6.61362 Created 1326 atoms create_atoms CPU = 0.000648022 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.62113 6.17844 6.61362 Created 1326 atoms create_atoms CPU = 0.000512838 secs 1326 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 23 3 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 2592 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.01 | 6.01 | 6.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8671.2386 0 -8671.2386 -3511.8193 18 0 -8692.0497 0 -8692.0497 -6555.6018 Loop time of 0.189077 on 1 procs for 18 steps with 2592 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8671.23858356 -8692.04275975 -8692.04966475 Force two-norm initial, final = 12.5191 0.163686 Force max component initial, final = 1.89137 0.0240693 Final line search alpha, max atom move = 1 0.0240693 Iterations, force evaluations = 18 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17525 | 0.17525 | 0.17525 | 0.0 | 92.69 Neigh | 0.010296 | 0.010296 | 0.010296 | 0.0 | 5.45 Comm | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001917 | | | 1.01 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 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: 330192 ave 330192 max 330192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330192 Ave neighs/atom = 127.389 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.01 | 6.01 | 6.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -8692.0497 0 -8692.0497 -6555.6018 43848.065 23 0 -8692.6739 0 -8692.6739 -861.24109 43530.272 Loop time of 0.037128 on 1 procs for 5 steps with 2592 atoms 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8692.04966475 -8692.67017713 -8692.67389971 Force two-norm initial, final = 242.807 7.12565 Force max component initial, final = 186.805 6.69542 Final line search alpha, max atom move = 8.3113e-05 0.000556476 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035541 | 0.035541 | 0.035541 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001303 | | | 3.51 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 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: 330948 ave 330948 max 330948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330948 Ave neighs/atom = 127.681 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.148 | 6.148 | 6.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8692.6739 0 -8692.6739 -861.24109 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 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: 332076 ave 332076 max 332076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332076 Ave neighs/atom = 128.116 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) = 6.148 | 6.148 | 6.148 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 -8692.6739 -8692.6739 51.881847 84.961618 9.8753656 -861.24109 -861.24109 245.76222 -2918.456 88.970484 2.621635 1948.0213 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166038 ave 166038 max 166038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332076 ave 332076 max 332076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332076 Ave neighs/atom = 128.116 Neighbor list builds = 0 Dangerous builds = 0 2592 -8692.6738997063 eV 2.62163503885431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00