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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -63.3874 0) to (38.8142 63.3874 9.85882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26036 6.13387 6.57254 Created 1491 atoms create_atoms CPU = 0.000452042 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26036 6.13387 6.57254 Created 1491 atoms create_atoms CPU = 0.000357866 secs 1491 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 10 31 3 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.569 | 6.569 | 6.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7758.7316 0 -7758.7316 313.83071 69 0 -7794.2046 0 -7794.2046 -3010.0227 Loop time of 1.1469 on 1 procs for 69 steps with 2952 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7758.73163111 -7794.19852554 -7794.20461892 Force two-norm initial, final = 25.2328 0.210547 Force max component initial, final = 3.31035 0.0361445 Final line search alpha, max atom move = 1 0.0361445 Iterations, force evaluations = 69 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 96.45 Neigh | 0.024564 | 0.024564 | 0.024564 | 0.0 | 2.14 Comm | 0.0080895 | 0.0080895 | 0.0080895 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008075 | | | 0.70 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10159 ave 10159 max 10159 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: 413252 ave 413252 max 413252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413252 Ave neighs/atom = 139.991 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.569 | 6.569 | 6.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -7794.2046 0 -7794.2046 -3010.0227 48511.881 72 0 -7794.3765 0 -7794.3765 -156.03532 48336.109 Loop time of 0.045428 on 1 procs for 3 steps with 2952 atoms 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7794.20461892 -7794.37162888 -7794.37654262 Force two-norm initial, final = 131.699 8.90385 Force max component initial, final = 108.351 8.50941 Final line search alpha, max atom move = 6.53725e-05 0.000556281 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043992 | 0.043992 | 0.043992 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001145 | | | 2.52 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 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: 413326 ave 413326 max 413326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413326 Ave neighs/atom = 140.016 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.707 | 6.707 | 6.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7794.3765 0 -7794.3765 -156.03532 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 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: 413464 ave 413464 max 413464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413464 Ave neighs/atom = 140.062 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) = 6.707 | 6.707 | 6.707 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 -7794.3765 -7794.3765 38.773736 126.77471 9.8333485 -156.03532 -156.03532 281.76359 -836.1943 86.324758 2.576706 1325.058 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206732 ave 206732 max 206732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413464 ave 413464 max 413464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413464 Ave neighs/atom = 140.062 Neighbor list builds = 0 Dangerous builds = 0 2952 -7703.64899793176 eV 2.57670600198739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01