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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -55.4305 0) to (33.942 55.4305 8.62127) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47451 5.3639 5.74751 Created 1492 atoms create_atoms CPU = 0.000756979 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47451 5.3639 5.74751 Created 1492 atoms create_atoms CPU = 0.000617981 secs 1492 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 30 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 6.936 | 6.936 | 6.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13042.72 0 -13042.72 5118.5157 61 0 -13100.002 0 -13100.002 -6617.6387 Loop time of 1.10935 on 1 procs for 61 steps with 2952 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13042.720308 -13099.9897116 -13100.0018012 Force two-norm initial, final = 56.7759 0.41016 Force max component initial, final = 8.81096 0.082951 Final line search alpha, max atom move = 1 0.082951 Iterations, force evaluations = 61 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 97.44 Neigh | 0.01382 | 0.01382 | 0.01382 | 0.0 | 1.25 Comm | 0.0073371 | 0.0073371 | 0.0073371 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007272 | | | 0.66 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10345 ave 10345 max 10345 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: 511246 ave 511246 max 511246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511246 Ave neighs/atom = 173.186 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.936 | 6.936 | 6.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -13100.002 0 -13100.002 -6617.6387 32440.478 64 0 -13100.17 0 -13100.17 -1977.5265 32354.66 Loop time of 0.0609081 on 1 procs for 3 steps with 2952 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13100.0018012 -13100.1700503 -13100.1704561 Force two-norm initial, final = 157.92 0.423609 Force max component initial, final = 128.487 0.0820821 Final line search alpha, max atom move = 0.000160108 1.3142e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05903 | 0.05903 | 0.05903 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001514 | | | 2.49 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10402 ave 10402 max 10402 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: 511868 ave 511868 max 511868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511868 Ave neighs/atom = 173.397 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 7.074 | 7.074 | 7.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13100.17 0 -13100.17 -1977.5265 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10402 ave 10402 max 10402 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: 512220 ave 512220 max 512220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512220 Ave neighs/atom = 173.516 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) = 7.074 | 7.074 | 7.074 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 -13100.17 -13100.17 33.910983 110.86105 8.6063198 -1977.5265 -1977.5265 -2.548264 -5928.3955 -1.635672 2.2397881 886.87678 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10402 ave 10402 max 10402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256110 ave 256110 max 256110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512220 ave 512220 max 512220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512220 Ave neighs/atom = 173.516 Neighbor list builds = 0 Dangerous builds = 0 2952 -13100.171159923 eV 2.23978811088514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01