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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -37.3118 0) to (32.3098 37.3118 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7992 5.73971 6.33647 Created 630 atoms create_atoms CPU = 0.000272989 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7992 5.73971 6.33647 Created 630 atoms create_atoms CPU = 0.000190973 secs 630 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 = 9 21 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 36 atoms, new total = 1224 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 = 9 21 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) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4843.1979 0 -4843.1979 -4112.5761 360 0 -4927.6238 0 -4927.6238 -70590.53 Loop time of 2.51792 on 1 procs for 360 steps with 1224 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 = -4843.197858 -4927.61927301 -4927.62383814 Force two-norm initial, final = 17.945 0.381548 Force max component initial, final = 4.61073 0.108929 Final line search alpha, max atom move = 1 0.108929 Iterations, force evaluations = 360 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4539 | 2.4539 | 2.4539 | 0.0 | 97.46 Neigh | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.77 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01835 | | | 0.73 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5798 ave 5798 max 5798 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: 163992 ave 163992 max 163992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163992 Ave neighs/atom = 133.98 Neighbor list builds = 5 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 : 360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360 0 -4927.6238 0 -4927.6238 -70590.53 15277.708 400 0 -4945.4482 0 -4945.4482 -13263.295 14606.787 Loop time of 0.183511 on 1 procs for 40 steps with 1224 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4927.62383814 -4945.44345703 -4945.44822404 Force two-norm initial, final = 936.641 6.87902 Force max component initial, final = 818.906 3.15725 Final line search alpha, max atom move = 0.000217238 0.000685874 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17085 | 0.17085 | 0.17085 | 0.0 | 93.10 Neigh | 0.004833 | 0.004833 | 0.004833 | 0.0 | 2.63 Comm | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006181 | | | 3.37 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 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: 171210 ave 171210 max 171210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171210 Ave neighs/atom = 139.877 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 = 9 21 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) = 5.193 | 5.193 | 5.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4945.4482 0 -4945.4482 -13263.295 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 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: 171464 ave 171464 max 171464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171464 Ave neighs/atom = 140.085 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) = 5.193 | 5.193 | 5.193 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 -4945.4482 -4945.4482 31.029592 74.623611 6.3081551 -13263.295 -13263.295 332.58746 -39796.581 -325.89125 2.173426 3315.967 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85732 ave 85732 max 85732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171464 ave 171464 max 171464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171464 Ave neighs/atom = 140.085 Neighbor list builds = 0 Dangerous builds = 0 1224 -4945.44822403929 eV 2.17342602312194 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02