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 = 4.05 4.05 4.05 Created orthogonal box = (0 -61.1578 0) to (43.2422 61.1578 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.82772 6.97367 5.72757 Created 916 atoms create_atoms CPU = 0.000782967 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82772 6.97367 5.72757 Created 916 atoms create_atoms CPU = 0.000653982 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 30 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1804 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.581 | 5.581 | 5.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6028.2375 0 -6028.2375 -1007.9042 50 0 -6050.3569 0 -6050.3569 -6662.9092 Loop time of 0.471677 on 1 procs for 50 steps with 1804 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6028.23753271 -6050.35145923 -6050.35688851 Force two-norm initial, final = 13.5454 0.179557 Force max component initial, final = 3.00637 0.0224055 Final line search alpha, max atom move = 1 0.0224055 Iterations, force evaluations = 50 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45497 | 0.45497 | 0.45497 | 0.0 | 96.46 Neigh | 0.0073361 | 0.0073361 | 0.0073361 | 0.0 | 1.56 Comm | 0.0055823 | 0.0055823 | 0.0055823 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003787 | | | 0.80 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9516 ave 9516 max 9516 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: 251112 ave 251112 max 251112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251112 Ave neighs/atom = 139.197 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) = 5.581 | 5.581 | 5.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -6050.3569 0 -6050.3569 -6662.9092 30294.249 54 0 -6050.6961 0 -6050.6961 -1701.202 30101.785 Loop time of 0.037627 on 1 procs for 4 steps with 1804 atoms 106.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6050.35688851 -6050.69157055 -6050.69614866 Force two-norm initial, final = 150.238 2.34192 Force max component initial, final = 111.288 1.95283 Final line search alpha, max atom move = 6.86059e-05 0.000133976 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036058 | 0.036058 | 0.036058 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00118 | | | 3.14 Nlocal: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9492 ave 9492 max 9492 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: 251776 ave 251776 max 251776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251776 Ave neighs/atom = 139.565 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.719 | 5.719 | 5.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6050.6961 0 -6050.6961 -1701.202 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9508 ave 9508 max 9508 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: 251840 ave 251840 max 251840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251840 Ave neighs/atom = 139.601 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) = 5.719 | 5.719 | 5.719 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 -6050.6961 -6050.6961 43.093281 122.31556 5.710853 -1701.202 -1701.202 -67.798435 -5139.4441 103.63663 2.6628092 812.3425 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1804 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: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9508 ave 9508 max 9508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125920 ave 125920 max 125920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251840 ave 251840 max 251840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251840 Ave neighs/atom = 139.601 Neighbor list builds = 0 Dangerous builds = 0 1804 -6050.69614884309 eV 2.66280919672007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00