LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -54.724085 0.0000000) to (38.693209 54.724085 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1094541 6.2400526 5.1250408 Created 915 atoms create_atoms CPU = 0.001 seconds 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1094541 6.2400526 5.1250408 Created 915 atoms create_atoms CPU = 0.001 seconds 915 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1806 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.565 | 5.565 | 5.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7523.8775 0 -7523.8775 -2990.2665 642 0 -7647.547 0 -7647.547 -19882.124 Loop time of 58.3705 on 1 procs for 642 steps with 1806 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 = -7523.87752695069 -7647.5401631309 -7647.546956471 Force two-norm initial, final = 16.507538 0.29710022 Force max component initial, final = 3.3628694 0.094386998 Final line search alpha, max atom move = 0.61385174 0.057939623 Iterations, force evaluations = 642 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.14 | 58.14 | 58.14 | 0.0 | 99.61 Neigh | 0.11706 | 0.11706 | 0.11706 | 0.0 | 0.20 Comm | 0.065442 | 0.065442 | 0.065442 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04748 | | | 0.08 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8549.00 ave 8549 max 8549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218688.0 ave 218688 max 218688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218688 Ave neighs/atom = 121.08970 Neighbor list builds = 21 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 642 0 -7647.547 0 -7647.547 -19882.124 21704.04 670 0 -7660.6178 0 -7660.6178 5509.7704 21343.144 Loop time of 1.69767 on 1 procs for 28 steps with 1806 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 = -7647.54695647102 -7660.61776599847 -7660.61784172796 Force two-norm initial, final = 929.82106 2.4504536 Force max component initial, final = 926.89495 1.7314464 Final line search alpha, max atom move = 0.0016776762 0.0029048064 Iterations, force evaluations = 28 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6914 | 1.6914 | 1.6914 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013636 | 0.0013636 | 0.0013636 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004931 | | | 0.29 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8535.00 ave 8535 max 8535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218672.0 ave 218672 max 218672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218672 Ave neighs/atom = 121.08084 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7660.6178 0 -7660.6178 5509.7704 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1806 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8756.00 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220276.0 ave 220276 max 220276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220276 Ave neighs/atom = 121.96899 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) = 5.706 | 5.706 | 5.706 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 -7660.6178 -7660.6178 39.086216 109.44817 4.9891466 5509.7704 5509.7704 91.84651 16310.936 126.52896 2.2782108 7659.4041 Loop time of 2.3999e-06 on 1 procs for 0 steps with 1806 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8756.00 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110138.0 ave 110138 max 110138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220276.0 ave 220276 max 220276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220276 Ave neighs/atom = 121.96899 Neighbor list builds = 0 Dangerous builds = 0 1806 -7660.61784172796 eV 2.27821079167327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00