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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -35.6429 0) to (15.4325 35.6429 5.4562) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14415 4.45497 5.4562 Created 204 atoms create_atoms CPU = 0.000236034 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14415 4.45497 5.4562 Created 204 atoms create_atoms CPU = 9.70364e-05 secs 204 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 18 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 384 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2606.8394 0 -2606.8394 2537.5846 8 0 -2608.3492 0 -2608.3492 5526.5975 Loop time of 0.0217671 on 1 procs for 8 steps with 384 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.83941439 -2608.34693984 -2608.34915406 Force two-norm initial, final = 5.99231 0.127157 Force max component initial, final = 0.824772 0.0115878 Final line search alpha, max atom move = 1 0.0115878 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021231 | 0.021231 | 0.021231 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001919 | | | 0.88 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 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: 52448 ave 52448 max 52448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52448 Ave neighs/atom = 136.583 Neighbor list builds = 0 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 : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8 0 -2608.3492 0 -2608.3492 5526.5975 6002.4488 10 0 -2608.3568 0 -2608.3568 2505.3874 6009.4042 Loop time of 0.00690293 on 1 procs for 2 steps with 384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2608.34915406 -2608.35680279 -2608.3568416 Force two-norm initial, final = 18.5431 0.133914 Force max component initial, final = 14.2415 0.0340765 Final line search alpha, max atom move = 0.00169156 5.76425e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0065272 | 0.0065272 | 0.0065272 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000278 | | | 4.03 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 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: 52448 ave 52448 max 52448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52448 Ave neighs/atom = 136.583 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2608.3568 0 -2608.3568 2505.3874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 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: 52448 ave 52448 max 52448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52448 Ave neighs/atom = 136.583 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) = 4.62 | 4.62 | 4.62 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 -2608.3568 -2608.3568 15.443248 71.285793 5.458707 2505.3874 2505.3874 -9.0915306 7526.6933 -1.4394921 2.649935 148.35849 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26224 ave 26224 max 26224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52448 ave 52448 max 52448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52448 Ave neighs/atom = 136.583 Neighbor list builds = 0 Dangerous builds = 0 384 -2608.3568416012 eV 2.64993500899794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00