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 = 3.615 3.615 3.615 Created orthogonal box = (0 -36.8695 0) to (31.9268 36.8695 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 630 atoms create_atoms CPU = 0.000447989 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 630 atoms create_atoms CPU = 0.000339985 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 10 22 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1234 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 10 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4300.4222 0 -4300.4222 10857.931 78 0 -4345.9548 0 -4345.9548 -6669.1976 Loop time of 0.440492 on 1 procs for 78 steps with 1234 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 = -4300.42216207 -4345.95089509 -4345.9547664 Force two-norm initial, final = 57.8699 0.191677 Force max component initial, final = 10.9102 0.0412205 Final line search alpha, max atom move = 1 0.0412205 Iterations, force evaluations = 78 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42888 | 0.42888 | 0.42888 | 0.0 | 97.36 Neigh | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 0.69 Comm | 0.0045216 | 0.0045216 | 0.0045216 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004053 | | | 0.92 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079 ave 5079 max 5079 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: 161448 ave 161448 max 161448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161448 Ave neighs/atom = 130.833 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4345.9548 0 -4345.9548 -6669.1976 14740.835 82 0 -4346.0975 0 -4346.0975 -760.16102 14676.531 Loop time of 0.0226822 on 1 procs for 4 steps with 1234 atoms 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4345.9547664 -4346.09666886 -4346.09746786 Force two-norm initial, final = 88.8397 0.24129 Force max component initial, final = 70.5703 0.0478608 Final line search alpha, max atom move = 0.000245541 1.17518e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021606 | 0.021606 | 0.021606 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008502 | | | 3.75 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 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: 161512 ave 161512 max 161512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161512 Ave neighs/atom = 130.885 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 10 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4346.0975 0 -4346.0975 -760.16102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 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: 161624 ave 161624 max 161624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161624 Ave neighs/atom = 130.976 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) = 5.186 | 5.186 | 5.186 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 -4346.0975 -4346.0975 31.83353 73.739052 6.2523181 -760.16102 -760.16102 -1.7307645 -2275.8244 -2.9278835 2.3162158 995.6934 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80812 ave 80812 max 80812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161624 ave 161624 max 161624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161624 Ave neighs/atom = 130.976 Neighbor list builds = 0 Dangerous builds = 0 1234 -4346.09746786071 eV 2.31621577372279 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00