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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -51.612084 0.0000000) to (36.492699 51.612084 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7243450 4.5536886 5.1100000 Created 818 atoms create_atoms CPU = 0.001 seconds 818 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7243450 4.5536886 5.1100000 Created 818 atoms create_atoms CPU = 0.001 seconds 818 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 ghost atom cutoff = 8 binsize = 4, bins = 10 26 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1618 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.550 | 5.550 | 5.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5663.1608 0 -5663.1608 7859.4345 60 0 -5707.8058 0 -5707.8058 -6313.4662 Loop time of 4.80365 on 1 procs for 60 steps with 1618 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 = -5663.16083934123 -5707.80068129816 -5707.80581537265 Force two-norm initial, final = 48.452114 0.22596071 Force max component initial, final = 8.7092299 0.050050981 Final line search alpha, max atom move = 1.0000000 0.050050981 Iterations, force evaluations = 60 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7931 | 4.7931 | 4.7931 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063006 | 0.0063006 | 0.0063006 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004235 | | | 0.09 Nlocal: 1618.00 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9070.00 ave 9070 max 9070 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: 282772.0 ave 282772 max 282772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282772 Ave neighs/atom = 174.76638 Neighbor list builds = 0 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -5707.8058 0 -5707.8058 -6313.4662 19249.005 63 0 -5707.9184 0 -5707.9184 -1467.329 19182.029 Loop time of 0.235584 on 1 procs for 3 steps with 1618 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 = -5707.80581537266 -5707.91714052984 -5707.91841051963 Force two-norm initial, final = 88.706045 2.4020818 Force max component initial, final = 73.609862 2.3568757 Final line search alpha, max atom move = 0.00012644145 0.00029800678 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23444 | 0.23444 | 0.23444 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000264 | 0.000264 | 0.000264 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008773 | | | 0.37 Nlocal: 1618.00 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190.00 ave 9190 max 9190 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: 285200.0 ave 285200 max 285200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285200 Ave neighs/atom = 176.26700 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 ghost atom cutoff = 8 binsize = 4, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.689 | 5.689 | 5.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5707.9184 0 -5707.9184 -1467.329 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1618 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: 1618.00 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190.00 ave 9190 max 9190 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: 285416.0 ave 285416 max 285416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285416 Ave neighs/atom = 176.40049 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) = 5.689 | 5.689 | 5.689 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 -5707.9184 -5707.9184 36.449906 103.22417 5.0981985 -1467.329 -1467.329 196.62689 -4631.1308 32.516948 2.3768424 744.10102 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1618 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1618.00 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190.00 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142708.0 ave 142708 max 142708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285416.0 ave 285416 max 285416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285416 Ave neighs/atom = 176.40049 Neighbor list builds = 0 Dangerous builds = 0 1618 -5707.91841051963 eV 2.37684241506048 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05