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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -60.8865 0) to (43.0504 60.8865 5.70216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79743 6.94273 5.70216 Created 916 atoms create_atoms CPU = 0.000719786 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79743 6.94273 5.70216 Created 916 atoms create_atoms CPU = 0.000631094 secs 916 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 29 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6031.6901 0 -6031.6901 2439.7976 50 0 -6063.8408 0 -6063.8408 -4683.4594 Loop time of 0.621493 on 1 procs for 50 steps with 1808 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6031.69014897 -6063.83536244 -6063.84077021 Force two-norm initial, final = 33.0376 0.195182 Force max component initial, final = 6.71474 0.0250214 Final line search alpha, max atom move = 1 0.0250214 Iterations, force evaluations = 50 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60363 | 0.60363 | 0.60363 | 0.0 | 97.13 Neigh | 0.0086851 | 0.0086851 | 0.0086851 | 0.0 | 1.40 Comm | 0.0054691 | 0.0054691 | 0.0054691 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003704 | | | 0.60 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9752 ave 9752 max 9752 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: 313192 ave 313192 max 313192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313192 Ave neighs/atom = 173.226 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -6063.8408 0 -6063.8408 -4683.4594 29892.864 54 0 -6064.0297 0 -6064.0297 -968.62931 29760.666 Loop time of 0.0546982 on 1 procs for 4 steps with 1808 atoms 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6063.84077021 -6064.02826649 -6064.02971378 Force two-norm initial, final = 114.203 0.236465 Force max component initial, final = 91.919 0.0551596 Final line search alpha, max atom move = 0.000189865 1.04729e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052864 | 0.052864 | 0.052864 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001415 | | | 2.59 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9760 ave 9760 max 9760 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: 313512 ave 313512 max 313512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313512 Ave neighs/atom = 173.403 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6064.0297 0 -6064.0297 -968.62931 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9784 ave 9784 max 9784 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: 313944 ave 313944 max 313944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313944 Ave neighs/atom = 173.642 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) = 6.11 | 6.11 | 6.11 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 -6064.0297 -6064.0297 42.918729 121.77295 5.6943608 -968.62931 -968.62931 0.20637534 -2903.1288 -2.9654769 2.6794395 812.84127 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9784 ave 9784 max 9784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156972 ave 156972 max 156972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313944 ave 313944 max 313944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313944 Ave neighs/atom = 173.642 Neighbor list builds = 0 Dangerous builds = 0 1808 -6064.02971377713 eV 2.67943951745995 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00