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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 -66.7165 0) to (38.5168 66.7165 6.03991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6828 5.10373 6.03991 Created 1466 atoms create_atoms CPU = 0.000895023 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6828 5.10373 6.03991 Created 1466 atoms create_atoms CPU = 0.000808001 secs 1466 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 36 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.997 | 6.997 | 6.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12830.397 0 -12830.397 6019.0366 85 0 -12889.819 0 -12889.819 -7042.8532 Loop time of 5.03078 on 1 procs for 85 steps with 2904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12830.3968306 -12889.8080831 -12889.8189385 Force two-norm initial, final = 83.7804 0.424261 Force max component initial, final = 13.5169 0.10463 Final line search alpha, max atom move = 1 0.10463 Iterations, force evaluations = 85 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9826 | 4.9826 | 4.9826 | 0.0 | 99.04 Neigh | 0.024032 | 0.024032 | 0.024032 | 0.0 | 0.48 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01007 | | | 0.20 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12132 ave 12132 max 12132 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: 508140 ave 508140 max 508140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508140 Ave neighs/atom = 174.979 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.997 | 6.997 | 6.997 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -12889.819 0 -12889.819 -7042.8532 31041.557 87 0 -12889.873 0 -12889.873 -4788.6078 31001.296 Loop time of 0.115174 on 1 procs for 2 steps with 2904 atoms 104.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12889.8189385 -12889.8688702 -12889.8725871 Force two-norm initial, final = 85.22 0.537997 Force max component initial, final = 82.6847 0.221089 Final line search alpha, max atom move = 6.64417e-05 1.46895e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1141 | 0.1141 | 0.1141 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008042 | | | 0.70 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12141 ave 12141 max 12141 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: 508172 ave 508172 max 508172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508172 Ave neighs/atom = 174.99 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 7.135 | 7.135 | 7.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12889.873 0 -12889.873 -4788.6078 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12144 ave 12144 max 12144 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: 508244 ave 508244 max 508244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508244 Ave neighs/atom = 175.015 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) = 7.135 | 7.135 | 7.135 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 -12889.873 -12889.873 38.467092 133.43297 6.0398666 -4788.6078 -4788.6078 -11.411335 -14343.214 -11.198366 2.275984 1001.4993 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12144 ave 12144 max 12144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254122 ave 254122 max 254122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508244 ave 508244 max 508244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508244 Ave neighs/atom = 175.015 Neighbor list builds = 0 Dangerous builds = 0 2904 -12889.8725871025 eV 2.27598401413011 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05