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 = 3.14741 3.14741 3.14741 Created orthogonal box = (0 -37.7721 0) to (13.3533 37.7721 4.45112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45112 5.24569 4.45112 Created 146 atoms create_atoms CPU = 0.000224829 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45112 5.24569 4.45112 Created 146 atoms create_atoms CPU = 9.98974e-05 secs 146 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 4 19 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 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 286 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1954.2665 0 -1954.2665 8074.569 26 0 -1967.4969 0 -1967.4969 -2508.6082 Loop time of 0.046319 on 1 procs for 26 steps with 286 atoms 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1954.26645408 -1967.49528404 -1967.49687833 Force two-norm initial, final = 24.8227 0.126153 Force max component initial, final = 11.152 0.0294042 Final line search alpha, max atom move = 1 0.0294042 Iterations, force evaluations = 26 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043756 | 0.043756 | 0.043756 | 0.0 | 94.47 Neigh | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 2.63 Comm | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004392 | | | 0.95 Nlocal: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3659 ave 3659 max 3659 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: 45892 ave 45892 max 45892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45892 Ave neighs/atom = 160.462 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) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -1967.4969 0 -1967.4969 -2508.6082 4490.1465 28 0 -1967.5077 0 -1967.5077 -1290.6012 4488.4728 Loop time of 0.00462699 on 1 procs for 2 steps with 286 atoms 216.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.49687833 -1967.50622143 -1967.50771704 Force two-norm initial, final = 15.3669 2.80478 Force max component initial, final = 14.8875 2.74557 Final line search alpha, max atom move = 0.000163042 0.000447643 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043249 | 0.0043249 | 0.0043249 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002208 | | | 4.77 Nlocal: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 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: 46312 ave 46312 max 46312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46312 Ave neighs/atom = 161.93 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.583 | 4.583 | 4.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1967.5077 0 -1967.5077 -1290.6012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 286 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: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3669 ave 3669 max 3669 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: 46336 ave 46336 max 46336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46336 Ave neighs/atom = 162.014 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) = 4.583 | 4.583 | 4.583 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 -1967.5077 -1967.5077 13.338723 75.544243 4.454336 -1290.6012 -1290.6012 -978.96828 -2693.3302 -199.50518 2.3663803 264.68167 Loop time of 1.19209e-06 on 1 procs for 0 steps with 286 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: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3669 ave 3669 max 3669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23168 ave 23168 max 23168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46336 ave 46336 max 46336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46336 Ave neighs/atom = 162.014 Neighbor list builds = 0 Dangerous builds = 0 286 -1958.30941935606 eV 2.36638025540708 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00