LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -40.883613 0.0000000) to (17.701559 40.883613 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9005197 5.1100000 6.2584463 Created 396 atoms create_atoms CPU = 0.000 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9005197 5.1100000 6.2584463 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 7 29 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 764 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 7 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2600.344 0 -2600.344 40044.084 84 0 -2691.6402 0 -2691.6402 -316.18256 Loop time of 0.939821 on 1 procs for 84 steps with 764 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.34395337683 -2691.63778313805 -2691.64018430894 Force two-norm initial, final = 98.935303 0.14284375 Force max component initial, final = 18.410912 0.019954229 Final line search alpha, max atom move = 1.0000000 0.019954229 Iterations, force evaluations = 84 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93257 | 0.93257 | 0.93257 | 0.0 | 99.23 Neigh | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.14 Comm | 0.0029276 | 0.0029276 | 0.0029276 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002992 | | | 0.32 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3038.00 ave 3038 max 3038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44672.0 ave 44672 max 44672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44672 Ave neighs/atom = 58.471204 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -2691.6402 0 -2691.6402 -316.18256 9058.5214 87 0 -2691.6617 0 -2691.6617 -620.43155 9060.4303 Loop time of 0.040706 on 1 procs for 3 steps with 764 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 = -2691.64018430894 -2691.66169419009 -2691.66170948329 Force two-norm initial, final = 19.832115 0.16266122 Force max component initial, final = 16.576978 0.028567308 Final line search alpha, max atom move = 0.0016646132 4.7553519e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040137 | 0.040137 | 0.040137 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001202 | 0.0001202 | 0.0001202 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004485 | | | 1.10 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058.00 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45584.0 ave 45584 max 45584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45584 Ave neighs/atom = 59.664921 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 7 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2691.6617 0 -2691.6617 -620.43155 Loop time of 2.10013e-06 on 1 procs for 0 steps with 764 atoms 142.8% 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 | | 2.1e-06 | | |100.00 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058.00 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45640.0 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 59.738220 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) = 4.644 | 4.644 | 4.644 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 -2691.6617 -2691.6617 17.676123 81.767226 6.268773 -620.43155 -620.43155 -5.0443631 -1851.4907 -4.7596404 2.3866205 432.01435 Loop time of 2.4999e-06 on 1 procs for 0 steps with 764 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058.00 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22820.0 ave 22820 max 22820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45640.0 ave 45640 max 45640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45640 Ave neighs/atom = 59.738220 Neighbor list builds = 0 Dangerous builds = 0 764 -2691.66170948329 eV 2.38662046274934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01