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 = 3.615 3.615 3.615 Created orthogonal box = (0 -41.5368 0) to (29.3684 41.5368 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44976 5.66362 5.11238 Created 532 atoms create_atoms CPU = 0.000433922 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44976 5.66362 5.11238 Created 532 atoms create_atoms CPU = 0.000257969 secs 532 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 8 21 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 7.99501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3650.8513 0 -3650.8513 14782.381 56 0 -3694.9129 0 -3694.9129 -3185.7217 Loop time of 0.467904 on 1 procs for 56 steps with 1048 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3650.85134977 -3694.91001601 -3694.91286046 Force two-norm initial, final = 60.2962 0.161142 Force max component initial, final = 13.3074 0.0214177 Final line search alpha, max atom move = 1 0.0214177 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45463 | 0.45463 | 0.45463 | 0.0 | 97.16 Neigh | 0.005656 | 0.005656 | 0.005656 | 0.0 | 1.21 Comm | 0.0047886 | 0.0047886 | 0.0047886 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002834 | | | 0.61 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 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: 184400 ave 184400 max 184400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184400 Ave neighs/atom = 175.954 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3694.9129 0 -3694.9129 -3185.7217 12472.877 60 0 -3694.9622 0 -3694.9622 419.37757 12440.132 Loop time of 0.026252 on 1 procs for 4 steps with 1048 atoms 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3694.91286046 -3694.96217139 -3694.96218222 Force two-norm initial, final = 43.1608 0.209609 Force max component initial, final = 36.5204 0.0516346 Final line search alpha, max atom move = 0.00140654 7.26262e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025195 | 0.025195 | 0.025195 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008066 | | | 3.07 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 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: 184368 ave 184368 max 184368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184368 Ave neighs/atom = 175.924 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3694.9622 0 -3694.9622 419.37757 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 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: 184416 ave 184416 max 184416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184416 Ave neighs/atom = 175.969 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) = 5.173 | 5.173 | 5.173 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 -3694.9622 -3694.9622 29.285347 83.073606 5.1134212 419.37757 419.37757 6.2363766 1245.2449 6.6514167 2.3176916 511.88951 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92208 ave 92208 max 92208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184416 ave 184416 max 184416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184416 Ave neighs/atom = 175.969 Neighbor list builds = 0 Dangerous builds = 0 1048 -3694.96197164049 eV 2.31769164521533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00