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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -49.6979 0) to (13.5251 49.6979 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79646 5.52159 5.90283 Created 507 atoms create_atoms CPU = 0.000267982 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79646 5.52159 5.90283 Created 507 atoms create_atoms CPU = 0.000184059 secs 507 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 988 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3469.4014 0 -3469.4014 -4757.1724 34 0 -3488.4432 0 -3488.4432 -20653.334 Loop time of 0.132402 on 1 procs for 34 steps with 988 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3469.40144145 -3488.44312388 -3488.44315664 Force two-norm initial, final = 7.52261 0.614571 Force max component initial, final = 2.13388 0.123162 Final line search alpha, max atom move = 8.38979e-05 1.0333e-05 Iterations, force evaluations = 34 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12766 | 0.12766 | 0.12766 | 0.0 | 96.42 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 1.20 Comm | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001486 | | | 1.12 Nlocal: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3443 ave 3443 max 3443 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: 53478 ave 53478 max 53478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53478 Ave neighs/atom = 54.1275 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3488.4432 0 -3488.4432 -20653.334 11903.089 41 0 -3489.4428 0 -3489.4428 -6755.4425 11778.444 Loop time of 0.0182328 on 1 procs for 7 steps with 988 atoms 109.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3488.44315664 -3489.44264857 -3489.44281777 Force two-norm initial, final = 166.773 1.52105 Force max component initial, final = 120.734 0.983217 Final line search alpha, max atom move = 0.0029852 0.0029351 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017142 | 0.017142 | 0.017142 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008903 | | | 4.88 Nlocal: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 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: 53480 ave 53480 max 53480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53480 Ave neighs/atom = 54.1296 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3450.8221 0 3450.8221 -6755.4425 Loop time of 9.53674e-07 on 1 procs for 0 steps with 988 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: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3469 ave 3469 max 3469 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: 53538 ave 53538 max 53538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53538 Ave neighs/atom = 54.1883 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) = 4.664 | 4.664 | 4.664 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 3450.8221 -3489.4428 13.449669 99.395869 8.8106512 -6755.4425 -6755.4425 117.31436 -20250.557 -133.08472 2.2642725 491.40152 Loop time of 1.90735e-06 on 1 procs for 0 steps with 988 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 | | 1.907e-06 | | |100.00 Nlocal: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26769 ave 26769 max 26769 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53538 ave 53538 max 53538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53538 Ave neighs/atom = 54.1883 Neighbor list builds = 0 Dangerous builds = 0 988 3450.82214455399 eV 2.26427245352002 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00