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 = 3.52401 3.52401 3.52401 Created orthogonal box = (0 -61.0412 0) to (24.9185 61.0412 8.63203) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98044 5.28993 5.75469 Created 1202 atoms create_atoms CPU = 0.000604868 secs 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98044 5.28993 5.75469 Created 1202 atoms create_atoms CPU = 0.000504017 secs 1202 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 7 32 3 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2384 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 7 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.495 | 6.495 | 6.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10733.529 0 -10733.529 3534.7349 22 0 -10768.992 0 -10768.992 -4774.3255 Loop time of 0.269594 on 1 procs for 22 steps with 2384 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10733.5293621 -10768.983163 -10768.9916586 Force two-norm initial, final = 33.0419 0.28633 Force max component initial, final = 4.59781 0.0150105 Final line search alpha, max atom move = 1 0.0150105 Iterations, force evaluations = 22 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25709 | 0.25709 | 0.25709 | 0.0 | 95.36 Neigh | 0.0084388 | 0.0084388 | 0.0084388 | 0.0 | 3.13 Comm | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001959 | | | 0.73 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459 ave 9459 max 9459 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: 415720 ave 415720 max 415720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415720 Ave neighs/atom = 174.379 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.495 | 6.495 | 6.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -10768.992 0 -10768.992 -4774.3255 26259.588 24 0 -10769.069 0 -10769.069 -996.68915 26204.949 Loop time of 0.0384099 on 1 procs for 2 steps with 2384 atoms 104.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10768.9916586 -10769.0649297 -10769.0690727 Force two-norm initial, final = 102.476 5.8636 Force max component initial, final = 85.7521 5.78173 Final line search alpha, max atom move = 4.59006e-05 0.000265384 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037396 | 0.037396 | 0.037396 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007956 | | | 2.07 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 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: 415852 ave 415852 max 415852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415852 Ave neighs/atom = 174.435 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 7 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.633 | 6.633 | 6.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10769.069 0 -10769.069 -996.68915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 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: 415912 ave 415912 max 415912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415912 Ave neighs/atom = 174.46 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) = 6.633 | 6.633 | 6.633 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 -10769.069 -10769.069 24.900796 122.08235 8.6201969 -996.68915 -996.68915 353.24467 -3286.4222 -56.889891 2.3372847 651.84522 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207956 ave 207956 max 207956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415912 ave 415912 max 415912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415912 Ave neighs/atom = 174.46 Neighbor list builds = 0 Dangerous builds = 0 2384 -10769.0690727394 eV 2.3372847213755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00