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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -49.8781 0) to (23.5109 49.8781 5.70223) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.91496 6.84547 5.70223 Created 412 atoms create_atoms CPU = 0.000262022 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.91496 6.84547 5.70223 Created 412 atoms create_atoms CPU = 0.000166893 secs 412 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 7 27 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 808 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2674.0346 0 -2674.0346 7450.0854 68 0 -2709.2436 0 -2709.2436 -4698.4038 Loop time of 0.271934 on 1 procs for 68 steps with 808 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2674.0345878 -2709.24137515 -2709.24363784 Force two-norm initial, final = 38.7405 0.112438 Force max component initial, final = 11.3215 0.0101594 Final line search alpha, max atom move = 1 0.0101594 Iterations, force evaluations = 68 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26025 | 0.26025 | 0.26025 | 0.0 | 95.70 Neigh | 0.005245 | 0.005245 | 0.005245 | 0.0 | 1.93 Comm | 0.0037086 | 0.0037086 | 0.0037086 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002732 | | | 1.00 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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: 92192 ave 92192 max 92192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92192 Ave neighs/atom = 114.099 Neighbor list builds = 2 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -2709.2436 0 -2709.2436 -4698.4038 13373.759 73 0 -2709.3482 0 -2709.3482 -840.7137 13309.872 Loop time of 0.0130751 on 1 procs for 5 steps with 808 atoms 153.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2709.24363784 -2709.34748873 -2709.34819399 Force two-norm initial, final = 54.4366 0.132856 Force max component initial, final = 46.6625 0.0226541 Final line search alpha, max atom move = 0.000235395 5.33267e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012396 | 0.012396 | 0.012396 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005095 | | | 3.90 Nlocal: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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: 94752 ave 94752 max 94752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94752 Ave neighs/atom = 117.267 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2709.3482 0 -2709.3482 -840.7137 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 121.545 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) = 5.094 | 5.094 | 5.094 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 -2709.3482 -2709.3482 23.417955 99.756275 5.6975046 -840.7137 -840.7137 -1.6517525 -2517.7646 -2.7247331 2.7191505 578.02431 Loop time of 9.53674e-07 on 1 procs for 0 steps with 808 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: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49104 ave 49104 max 49104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98208 ave 98208 max 98208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98208 Ave neighs/atom = 121.545 Neighbor list builds = 0 Dangerous builds = 0 808 -2709.34819399018 eV 2.71915045115038 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00