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 -67.0519 0) to (23.7051 67.0519 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06411 6.23705 5.11238 Created 690 atoms create_atoms CPU = 0.000690222 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06411 6.23705 5.11238 Created 690 atoms create_atoms CPU = 0.000560999 secs 690 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 35 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4815.0916 0 -4815.0916 2678.5039 83 0 -4835.1843 0 -4835.1843 -5597.7738 Loop time of 0.74938 on 1 procs for 83 steps with 1368 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4815.091603 -4835.18031919 -4835.18431765 Force two-norm initial, final = 29.7249 0.19359 Force max component initial, final = 7.66703 0.0323021 Final line search alpha, max atom move = 1 0.0323021 Iterations, force evaluations = 83 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72765 | 0.72765 | 0.72765 | 0.0 | 97.10 Neigh | 0.006505 | 0.006505 | 0.006505 | 0.0 | 0.87 Comm | 0.0095663 | 0.0095663 | 0.0095663 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005654 | | | 0.75 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8672 ave 8672 max 8672 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: 228992 ave 228992 max 228992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228992 Ave neighs/atom = 167.392 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -4835.1843 0 -4835.1843 -5597.7738 16252 85 0 -4835.2267 0 -4835.2267 -2497.2485 16215.252 Loop time of 0.0197599 on 1 procs for 2 steps with 1368 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4835.18431765 -4835.22602579 -4835.22673939 Force two-norm initial, final = 52.9048 0.201567 Force max component initial, final = 37.964 0.0413316 Final line search alpha, max atom move = 0.000203926 8.42859e-06 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018854 | 0.018854 | 0.018854 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006599 | | | 3.34 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 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: 225160 ave 225160 max 225160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225160 Ave neighs/atom = 164.591 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4835.2267 0 -4835.2267 -2497.2485 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 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: 227572 ave 227572 max 227572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227572 Ave neighs/atom = 166.354 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) = 5.66 | 5.66 | 5.66 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 -4835.2267 -4835.2267 23.677948 134.10376 5.1066805 -2497.2485 -2497.2485 0.79564635 -7488.462 -4.0792847 2.3683679 381.33011 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1368 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 | | 2.146e-06 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113786 ave 113786 max 113786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227572 ave 227572 max 227572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227572 Ave neighs/atom = 166.354 Neighbor list builds = 0 Dangerous builds = 0 1368 -4835.22673939379 eV 2.36836794362245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00