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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -29.762863 0.0000000) to (7.0144992 29.762863 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6763328 4.9600000 4.0498230 Created 74 atoms create_atoms CPU = 0.000 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6763328 4.9600000 4.0498230 Created 74 atoms create_atoms CPU = 0.000 seconds 74 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 20 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -592.91136 0 -592.91136 30649.398 78 0 -609.33424 0 -609.33424 -730.30812 Loop time of 0.283075 on 1 procs for 78 steps with 143 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -592.911360051532 -609.333756911108 -609.334239810053 Force two-norm initial, final = 60.990822 0.064663781 Force max component initial, final = 34.021931 0.014242178 Final line search alpha, max atom move = 1.0000000 0.014242178 Iterations, force evaluations = 78 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27994 | 0.27994 | 0.27994 | 0.0 | 98.89 Neigh | 0.0003637 | 0.0003637 | 0.0003637 | 0.0 | 0.13 Comm | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001297 | | | 0.46 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1785.00 ave 1785 max 1785 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: 9206.00 ave 9206 max 9206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9206 Ave neighs/atom = 64.377622 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -609.33424 0 -609.33424 -730.30812 1690.9759 79 0 -609.33471 0 -609.33471 371.48615 1689.8827 Loop time of 0.0073132 on 1 procs for 1 steps with 143 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -609.334239810053 -609.334239810053 -609.334711154134 Force two-norm initial, final = 2.0294407 0.18329965 Force max component initial, final = 1.6414952 0.13716434 Final line search alpha, max atom move = 0.00060920067 8.3560610e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007182 | 0.007182 | 0.007182 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001012 | | | 1.38 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1705.00 ave 1705 max 1705 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: 9214.00 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9214 Ave neighs/atom = 64.433566 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -609.33471 0 -609.33471 371.48615 Loop time of 2e-06 on 1 procs for 0 steps with 143 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1705.00 ave 1705 max 1705 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: 9214.00 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9214 Ave neighs/atom = 64.433566 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) = 4.526 | 4.526 | 4.526 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 -609.33471 -609.33471 7.0125916 59.525727 4.0483058 371.48615 371.48615 130.01004 1082.3883 -97.93987 2.2666624 126.0506 Loop time of 2e-06 on 1 procs for 0 steps with 143 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1705.00 ave 1705 max 1705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4607.00 ave 4607 max 4607 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9214.00 ave 9214 max 9214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9214 Ave neighs/atom = 64.433566 Neighbor list builds = 0 Dangerous builds = 0 143 -609.334711154134 eV 2.26666242620251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00