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 -80.847 0) to (46.6747 80.847 6.98377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26974 6.43526 6.98377 Created 1609 atoms create_atoms CPU = 0.000683069 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26974 6.43526 6.98377 Created 1609 atoms create_atoms CPU = 0.000897169 secs 1609 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 = 13 43 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 26 atoms, new total = 3192 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 = 13 43 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) = 6.625 | 6.625 | 6.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10676.926 0 -10676.926 488.56633 35 0 -10704.606 0 -10704.606 -3201.9959 Loop time of 0.385375 on 1 procs for 35 steps with 3192 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10676.9260562 -10704.5951329 -10704.6055241 Force two-norm initial, final = 30.3733 0.254242 Force max component initial, final = 7.86123 0.0507458 Final line search alpha, max atom move = 0.874774 0.0443911 Iterations, force evaluations = 35 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3599 | 0.3599 | 0.3599 | 0.0 | 93.39 Neigh | 0.017624 | 0.017624 | 0.017624 | 0.0 | 4.57 Comm | 0.0039053 | 0.0039053 | 0.0039053 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003949 | | | 1.02 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 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: 388248 ave 388248 max 388248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388248 Ave neighs/atom = 121.632 Neighbor list builds = 2 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.625 | 6.625 | 6.625 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -10704.606 0 -10704.606 -3201.9959 52706.695 38 0 -10704.79 0 -10704.79 -402.5722 52523.365 Loop time of 0.0412948 on 1 procs for 3 steps with 3192 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10704.6055241 -10704.7877982 -10704.7903865 Force two-norm initial, final = 146.808 4.90929 Force max component initial, final = 119.531 4.38061 Final line search alpha, max atom move = 9.38059e-05 0.000410927 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039428 | 0.039428 | 0.039428 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001484 | | | 3.59 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 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: 387230 ave 387230 max 387230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387230 Ave neighs/atom = 121.313 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 = 13 43 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) = 6.763 | 6.763 | 6.763 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10704.79 0 -10704.79 -402.5722 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 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: 398162 ave 398162 max 398162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398162 Ave neighs/atom = 124.737 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) = 6.763 | 6.763 | 6.763 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 -10704.79 -10704.79 46.62348 161.69405 6.9671285 -402.5722 -402.5722 133.47984 -1408.131 66.934607 2.5921333 1487.4791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199081 ave 199081 max 199081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398162 ave 398162 max 398162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398162 Ave neighs/atom = 124.737 Neighbor list builds = 0 Dangerous builds = 0 3192 -10704.7903865303 eV 2.59213328206895 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00