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 = 3.63552 3.63552 3.63552 Created orthogonal box = (0 -72.8956 0) to (42.0842 72.8956 6.29691) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6531 5.80235 6.29691 Created 1610 atoms create_atoms CPU = 0.000991821 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6531 5.80235 6.29691 Created 1610 atoms create_atoms CPU = 0.000864983 secs 1610 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 15 50 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 15 50 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.832 | 5.832 | 5.832 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13026.357 0 -13026.357 547.88574 26 0 -13061.674 0 -13061.674 -5427.3509 Loop time of 18.0874 on 1 procs for 26 steps with 3192 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 = -13026.3573913 -13061.6641054 -13061.6736426 Force two-norm initial, final = 43.4624 0.298365 Force max component initial, final = 9.075 0.0554134 Final line search alpha, max atom move = 1 0.0554134 Iterations, force evaluations = 26 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.074 | 18.074 | 18.074 | 0.0 | 99.93 Neigh | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.04 Comm | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002767 | | | 0.02 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10032 ave 10032 max 10032 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: 246100 ave 246100 max 246100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246100 Ave neighs/atom = 77.099 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.832 | 5.832 | 5.832 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -13061.674 0 -13061.674 -5427.3509 38634.735 29 0 -13061.822 0 -13061.822 -1674.3433 38532.1 Loop time of 2.76161 on 1 procs for 3 steps with 3192 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13061.6736426 -13061.8217813 -13061.8224046 Force two-norm initial, final = 152.089 0.318433 Force max component initial, final = 124.137 0.064099 Final line search alpha, max atom move = 0.000179434 1.15016e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.76 | 2.76 | 2.76 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001319 | | | 0.05 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10041 ave 10041 max 10041 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: 246156 ave 246156 max 246156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246156 Ave neighs/atom = 77.1165 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 15 50 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.97 | 5.97 | 5.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13061.822 0 -13061.822 -1674.3433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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 | | 9.537e-07 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10041 ave 10041 max 10041 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: 246196 ave 246196 max 246196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246196 Ave neighs/atom = 77.1291 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) = 5.97 | 5.97 | 5.97 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 -13061.822 -13061.822 42.045793 145.79124 6.2859179 -1674.3433 -1674.3433 -2.6628241 -5019.307 -1.0600528 2.3157049 1075.5754 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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 | | 9.537e-07 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10041 ave 10041 max 10041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123098 ave 123098 max 123098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246196 ave 246196 max 246196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246196 Ave neighs/atom = 77.1291 Neighbor list builds = 0 Dangerous builds = 0 3192 -11221.8534721312 eV 2.31570488681641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22