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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -29.762744 0.0000000) to (7.0144710 29.762744 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6763140 4.9599800 4.0498067 Created 74 atoms create_atoms CPU = 0.000 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6763140 4.9599800 4.0498067 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 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 6.5 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -592.98366 0 -592.98366 31970.387 80 0 -609.36355 0 -609.36355 -666.72958 Loop time of 1.1239 on 1 procs for 80 steps with 143 atoms 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -592.983656256769 -609.363022025199 -609.363554614514 Force two-norm initial, final = 60.980751 0.073170676 Force max component initial, final = 34.022541 0.028866054 Final line search alpha, max atom move = 1.0000000 0.028866054 Iterations, force evaluations = 80 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1203 | 1.1203 | 1.1203 | 0.0 | 99.68 Neigh | 0.0004595 | 0.0004595 | 0.0004595 | 0.0 | 0.04 Comm | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001167 | | | 0.10 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1821.00 ave 1821 max 1821 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: 15510.0 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 108.46154 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.390 | 4.390 | 4.390 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -609.36355 0 -609.36355 -666.72958 1690.9555 81 0 -609.36406 0 -609.36406 468.92509 1689.8298 Loop time of 0.0196127 on 1 procs for 1 steps with 143 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 = -609.363554614514 -609.363554614514 -609.364058637014 Force two-norm initial, final = 2.0882044 0.24397309 Force max component initial, final = 1.7457409 0.19328725 Final line search alpha, max atom move = 0.00057282269 0.00011071932 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019479 | 0.019479 | 0.019479 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-05 | | | 0.51 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1933.00 ave 1933 max 1933 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: 15610.0 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 109.16084 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -609.36406 0 -609.36406 468.92509 Loop time of 2.50002e-06 on 1 procs for 0 steps with 143 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: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1933.00 ave 1933 max 1933 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: 15610.0 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 109.16084 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) = 4.527 | 4.527 | 4.527 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 -609.36406 -609.36406 7.0126224 59.525488 4.0481774 468.92509 468.92509 183.21294 1346.6063 -123.04397 2.2678605 126.07566 Loop time of 2.30002e-06 on 1 procs for 0 steps with 143 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1933.00 ave 1933 max 1933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7805.00 ave 7805 max 7805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15610.0 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 109.16084 Neighbor list builds = 0 Dangerous builds = 0 143 -609.364058637014 eV 2.26786048666541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01