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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -69.993 0) to (40.4084 69.993 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96189 5.35438 6.33654 Created 1466 atoms create_atoms CPU = 0.000488997 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96189 5.35438 6.33654 Created 1466 atoms create_atoms CPU = 0.000488997 secs 1466 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2900 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.212 | 6.212 | 6.212 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11216.199 0 -11216.199 -1336.5221 897 0 -11438.464 0 -11438.464 -72702.5 Loop time of 16.3673 on 1 procs for 897 steps with 2900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11216.1988096 -11438.4531231 -11438.4635002 Force two-norm initial, final = 29.3528 0.444788 Force max component initial, final = 6.0353 0.0630826 Final line search alpha, max atom move = 1 0.0630826 Iterations, force evaluations = 897 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 97.40 Neigh | 0.1671 | 0.1671 | 0.1671 | 0.0 | 1.02 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1079 | | | 0.66 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11462 ave 11462 max 11462 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: 390194 ave 390194 max 390194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390194 Ave neighs/atom = 134.55 Neighbor list builds = 16 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 : 897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.594 | 6.594 | 6.594 Mbytes Step Temp E_pair E_mol TotEng Press Volume 897 0 -11438.464 0 -11438.464 -72702.5 35843.353 928 0 -11470.229 0 -11470.229 -18870.641 34506.499 Loop time of 0.35406 on 1 procs for 31 steps with 2900 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11438.4635002 -11470.2224078 -11470.2289295 Force two-norm initial, final = 2081.16 5.87904 Force max component initial, final = 1786.05 1.99871 Final line search alpha, max atom move = 7.09918e-05 0.000141892 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33079 | 0.33079 | 0.33079 | 0.0 | 93.43 Neigh | 0.010307 | 0.010307 | 0.010307 | 0.0 | 2.91 Comm | 0.0027452 | 0.0027452 | 0.0027452 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01022 | | | 2.89 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 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: 407024 ave 407024 max 407024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407024 Ave neighs/atom = 140.353 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.731 | 6.731 | 6.731 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11470.229 0 -11470.229 -18870.641 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2900 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 | | 2.146e-06 | | |100.00 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11653 ave 11653 max 11653 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: 406520 ave 406520 max 406520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406520 Ave neighs/atom = 140.179 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) = 6.731 | 6.731 | 6.731 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 -11470.229 -11470.229 39.1812 139.98608 6.2912697 -18870.641 -18870.641 7.5752955 -56527.359 -92.139172 2.2715072 8291.9106 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11653 ave 11653 max 11653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203260 ave 203260 max 203260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406520 ave 406520 max 406520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406520 Ave neighs/atom = 140.179 Neighbor list builds = 0 Dangerous builds = 0 2900 -11470.2289295115 eV 2.27150724197598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17