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 = 3.61115 3.61115 3.61115 Created orthogonal box = (0 -45.9661 0) to (10.8335 45.9661 5.10694) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.01859 5.10694 5.10694 Created 218 atoms create_atoms CPU = 0.000272036 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.01859 5.10694 5.10694 Created 218 atoms create_atoms CPU = 0.000135899 secs 218 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 35 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 6 atoms, new total = 430 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.848 | 4.848 | 4.848 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1798.4372 0 -1798.4372 14343.469 55 0 -1819.9387 0 -1819.9387 -1766.4212 Loop time of 1.15094 on 1 procs for 55 steps with 430 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1798.43722224 -1819.93699329 -1819.93869863 Force two-norm initial, final = 38.5939 0.1489 Force max component initial, final = 14.2791 0.0196727 Final line search alpha, max atom move = 1 0.0196727 Iterations, force evaluations = 55 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001423 | | | 0.12 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 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: 23068 ave 23068 max 23068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23068 Ave neighs/atom = 53.6465 Neighbor list builds = 0 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.848 | 4.848 | 4.848 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1819.9387 0 -1819.9387 -1766.4212 5086.2231 56 0 -1819.9399 0 -1819.9399 -2028.3072 5087.0376 Loop time of 0.035466 on 1 procs for 1 steps with 430 atoms 112.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1819.93869863 -1819.93869863 -1819.9398784 Force two-norm initial, final = 3.91889 0.686739 Force max component initial, final = 3.24081 0.549744 Final line search alpha, max atom move = 0.000308565 0.000169632 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035247 | 0.035247 | 0.035247 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001655 | | | 0.47 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2680 ave 2680 max 2680 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: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 53.6651 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1819.9399 0 -1819.9399 -2028.3072 Loop time of 1.19209e-06 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2680 ave 2680 max 2680 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: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 53.6651 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) = 4.986 | 4.986 | 4.986 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 -1819.9399 -1819.9399 10.838857 91.932161 5.1052147 -2028.3072 -2028.3072 -120.62953 -5791.207 -173.08499 2.351528 134.87093 Loop time of 1.19209e-06 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2680 ave 2680 max 2680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11538 ave 11538 max 11538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23076 ave 23076 max 23076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23076 Ave neighs/atom = 53.6651 Neighbor list builds = 0 Dangerous builds = 0 430 -1819.93987839806 eV 2.35152804582485 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01