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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -37.5828 0) to (21.6964 37.5828 6.09616) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70957 5.27428 6.09616 Created 458 atoms create_atoms CPU = 0.000354052 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70957 5.27428 6.09616 Created 458 atoms create_atoms CPU = 0.000272989 secs 458 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 6 20 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 4.997 | 4.997 | 4.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3960.088 0 -3960.088 6585.6653 26 0 -3984.5641 0 -3984.5641 -9502.3274 Loop time of 0.151655 on 1 procs for 26 steps with 900 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 = -3960.08804106 -3984.56113961 -3984.56411819 Force two-norm initial, final = 38.9786 0.182104 Force max component initial, final = 10.7231 0.0321538 Final line search alpha, max atom move = 1 0.0321538 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14418 | 0.14418 | 0.14418 | 0.0 | 95.07 Neigh | 0.0046859 | 0.0046859 | 0.0046859 | 0.0 | 3.09 Comm | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001132 | | | 0.75 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5204 ave 5204 max 5204 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: 154888 ave 154888 max 154888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154888 Ave neighs/atom = 172.098 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3984.5641 0 -3984.5641 -9502.3274 9941.7362 29 0 -3984.6216 0 -3984.6216 -4631.0185 9913.4368 Loop time of 0.020807 on 1 procs for 3 steps with 900 atoms 144.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3984.56411819 -3984.62159982 -3984.62162317 Force two-norm initial, final = 51.2193 0.194813 Force max component initial, final = 38.8875 0.0335185 Final line search alpha, max atom move = 0.000596913 2.00076e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019956 | 0.019956 | 0.019956 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000654 | | | 3.14 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5198 ave 5198 max 5198 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: 155140 ave 155140 max 155140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155140 Ave neighs/atom = 172.378 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.136 | 5.136 | 5.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3984.6216 0 -3984.6216 -4631.0185 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 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: 155284 ave 155284 max 155284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155284 Ave neighs/atom = 172.538 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) = 5.136 | 5.136 | 5.136 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 -3984.6216 -3984.6216 21.659363 75.16552 6.0891952 -4631.0185 -4631.0185 -2.699432 -13884.945 -5.4109561 2.2755283 531.96335 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5234 ave 5234 max 5234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77642 ave 77642 max 77642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155284 ave 155284 max 155284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155284 Ave neighs/atom = 172.538 Neighbor list builds = 0 Dangerous builds = 0 900 -3984.62162316731 eV 2.27552826372425 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00