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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -45.6264 0) to (16.13 45.6264 5.23328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94265 4.80238 5.23328 Created 306 atoms create_atoms CPU = 0.000200033 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94265 4.80238 5.23328 Created 306 atoms create_atoms CPU = 9.58443e-05 secs 306 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 606 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -878.40407 0 -878.40407 17075.05 39 0 -904.02912 0 -904.02912 1075.6571 Loop time of 0.0302989 on 1 procs for 39 steps with 606 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -878.40407002 -904.028234242 -904.029121864 Force two-norm initial, final = 37.5896 0.0843118 Force max component initial, final = 8.17164 0.0108125 Final line search alpha, max atom move = 1 0.0108125 Iterations, force evaluations = 39 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028067 | 0.028067 | 0.028067 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001236 | 0.001236 | 0.001236 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009961 | | | 3.29 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 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: 32516 ave 32516 max 32516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32516 Ave neighs/atom = 53.6568 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -904.02912 0 -904.02912 1075.6571 7702.9147 41 0 -904.03931 0 -904.03931 -640.8347 7714.9956 Loop time of 0.00182414 on 1 procs for 2 steps with 606 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -904.029121864 -904.038443672 -904.039311649 Force two-norm initial, final = 14.6701 0.798002 Force max component initial, final = 14.2093 0.763907 Final line search alpha, max atom move = 0.000265297 0.000202662 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002074 | | | 11.37 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 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: 32548 ave 32548 max 32548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32548 Ave neighs/atom = 53.7096 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -904.03931 0 -904.03931 -640.8347 Loop time of 9.53674e-07 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 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: 32548 ave 32548 max 32548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32548 Ave neighs/atom = 53.7096 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) = 4.637 | 4.637 | 4.637 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 -904.03931 -904.03931 16.132291 91.25271 5.2407551 -640.8347 -640.8347 -158.66291 -1719.0159 -44.825313 2.3839933 119.55744 Loop time of 1.19209e-06 on 1 procs for 0 steps with 606 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 | | 1.192e-06 | | |100.00 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16274 ave 16274 max 16274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32548 ave 32548 max 32548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32548 Ave neighs/atom = 53.7096 Neighbor list builds = 0 Dangerous builds = 0 606 -904.039311648569 eV 2.38399329596506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00