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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -74.38 0) to (42.9409 74.38 7.29315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60629 6.67475 7.29315 Created 1251 atoms create_atoms CPU = 0.000808001 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60629 6.67475 7.29315 Created 1251 atoms create_atoms CPU = 0.000641108 secs 1251 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 34 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2472 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.516 | 6.516 | 6.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9183.4532 0 -9183.4532 733.3853 53 0 -9204.8051 0 -9204.8051 -2045.7586 Loop time of 1.2261 on 1 procs for 53 steps with 2472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9183.45322113 -9204.7979675 -9204.80507092 Force two-norm initial, final = 27.5761 0.146097 Force max component initial, final = 5.21692 0.0265092 Final line search alpha, max atom move = 1 0.0265092 Iterations, force evaluations = 53 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 96.37 Neigh | 0.033164 | 0.033164 | 0.033164 | 0.0 | 2.70 Comm | 0.0061526 | 0.0061526 | 0.0061526 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005144 | | | 0.42 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10618 ave 10618 max 10618 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: 427786 ave 427786 max 427786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427786 Ave neighs/atom = 173.053 Neighbor list builds = 3 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -9204.8051 0 -9204.8051 -2045.7586 46587.797 56 0 -9204.905 0 -9204.905 -475.13061 46399.338 Loop time of 0.08289 on 1 procs for 3 steps with 2472 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9204.80507092 -9204.90453203 -9204.90504768 Force two-norm initial, final = 69.8483 1.48558 Force max component initial, final = 51.7348 1.36916 Final line search alpha, max atom move = 0.000226528 0.000310153 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081424 | 0.081424 | 0.081424 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001127 | | | 1.36 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10614 ave 10614 max 10614 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: 427890 ave 427890 max 427890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427890 Ave neighs/atom = 173.095 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.654 | 6.654 | 6.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9204.905 0 -9204.905 -475.13061 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10630 ave 10630 max 10630 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: 428544 ave 428544 max 428544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428544 Ave neighs/atom = 173.359 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) = 6.654 | 6.654 | 6.654 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 -9204.905 -9204.905 42.846378 148.76001 7.2796661 -475.13061 -475.13061 -19.122714 -1453.4589 47.189827 2.747013 1651.0373 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10630 ave 10630 max 10630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214272 ave 214272 max 214272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428544 ave 428544 max 428544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428544 Ave neighs/atom = 173.359 Neighbor list builds = 0 Dangerous builds = 0 2472 -9204.90504767989 eV 2.7470129658431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01