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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -60.9392 0) to (24.8769 60.9392 8.6176) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97045 5.28109 5.74507 Created 1206 atoms create_atoms CPU = 0.000597954 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97045 5.28109 5.74507 Created 1206 atoms create_atoms CPU = 0.000463963 secs 1206 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 ghost atom cutoff = 8 binsize = 4, bins = 7 31 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2384 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 ghost atom cutoff = 8 binsize = 4, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.576 | 6.576 | 6.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10396.022 0 -10396.022 3632.4185 22 0 -10428.722 0 -10428.722 -6105.5993 Loop time of 0.379173 on 1 procs for 22 steps with 2384 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10396.0215415 -10428.7131892 -10428.7215858 Force two-norm initial, final = 44.5541 0.270546 Force max component initial, final = 9.68853 0.0361762 Final line search alpha, max atom move = 1 0.0361762 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3612 | 0.3612 | 0.3612 | 0.0 | 95.26 Neigh | 0.012865 | 0.012865 | 0.012865 | 0.0 | 3.39 Comm | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002434 | | | 0.64 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10559 ave 10559 max 10559 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: 473060 ave 473060 max 473060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473060 Ave neighs/atom = 198.431 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.576 | 6.576 | 6.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -10428.722 0 -10428.722 -6105.5993 26128.152 24 0 -10428.785 0 -10428.785 -2725.0033 26076.726 Loop time of 0.0420041 on 1 procs for 2 steps with 2384 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10428.7215858 -10428.7849001 -10428.7852086 Force two-norm initial, final = 91.8691 1.56535 Force max component initial, final = 68.9041 1.49681 Final line search alpha, max atom move = 0.000198247 0.000296738 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040853 | 0.040853 | 0.040853 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008883 | | | 2.11 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10559 ave 10559 max 10559 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: 473158 ave 473158 max 473158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473158 Ave neighs/atom = 198.472 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 ghost atom cutoff = 8 binsize = 4, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.714 | 6.714 | 6.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10428.785 0 -10428.785 -2725.0033 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10559 ave 10559 max 10559 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: 473238 ave 473238 max 473238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473238 Ave neighs/atom = 198.506 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) = 6.714 | 6.714 | 6.714 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 -10428.785 -10428.785 24.855623 121.87833 8.6079932 -2725.0033 -2725.0033 91.886926 -8289.0563 22.159415 2.3021167 641.69347 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10559 ave 10559 max 10559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236619 ave 236619 max 236619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473238 ave 473238 max 473238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473238 Ave neighs/atom = 198.506 Neighbor list builds = 0 Dangerous builds = 0 2384 -10428.7852085742 eV 2.30211674791156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00