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 = 2.57518 2.57518 2.57518 Created orthogonal box = (0 -33.3808 0) to (19.2709 33.3808 4.46035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.12948 3.97359 4.46035 Created 676 atoms create_atoms CPU = 0.000472069 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.12948 3.97359 4.46035 Created 676 atoms create_atoms CPU = 0.000317097 secs 676 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 24 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1320 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 5.504 | 5.504 | 5.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -249600.2 0 -249600.2 -7931917.3 244 0 -9.5928618e+08 0 -9.5928618e+08 -2.8795028e+11 Loop time of 240.97 on 1 procs for 244 steps with 1320 atoms 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -249600.199964 -959286181.758 -959286181.758 Force two-norm initial, final = 2370.96 1.40449e+07 Force max component initial, final = 391.443 1.98709e+06 Final line search alpha, max atom move = 4.23423e-23 8.41382e-17 Iterations, force evaluations = 244 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.75 | 240.75 | 240.75 | 0.0 | 99.91 Neigh | 0.15869 | 0.15869 | 0.15869 | 0.0 | 0.07 Comm | 0.043346 | 0.043346 | 0.043346 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01421 | | | 0.01 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 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: 259568 ave 259568 max 259568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259568 Ave neighs/atom = 196.642 Neighbor list builds = 13 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.506 | 5.506 | 5.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -9.5928618e+08 0 -9.5928618e+08 -2.8795028e+11 5738.4767 800 0 -3.9339907e+10 0 -3.9339907e+10 -4.5379201e+13 2891.2947 Loop time of 430.61 on 1 procs for 556 steps with 1320 atoms 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -959286181.758 -39339873813 -39339906917.4 Force two-norm initial, final = 3.29299e+09 5.42248e+11 Force max component initial, final = 3.29135e+09 5.42113e+11 Final line search alpha, max atom move = 1.12587e-19 6.10351e-08 Iterations, force evaluations = 556 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.33 | 430.33 | 430.33 | 0.0 | 99.94 Neigh | 0.063075 | 0.063075 | 0.063075 | 0.0 | 0.01 Comm | 0.034959 | 0.034959 | 0.034959 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.18 | | | 0.04 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12256 ave 12256 max 12256 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: 402600 ave 402600 max 402600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402600 Ave neighs/atom = 305 Neighbor list builds = 3 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 8 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 6.884 | 6.884 | 6.884 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3.9339907e+10 0 -3.9339907e+10 -4.5379201e+13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 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: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14436 ave 14436 max 14436 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: 510080 ave 510080 max 510080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510080 Ave neighs/atom = 386.424 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) = 6.884 | 6.884 | 6.884 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 -3.9339907e+10 -3.9339907e+10 21.208923 66.761501 2.041962 -4.5379201e+13 -4.5379201e+13 1.1759773e+12 2.1304799e+11 -1.3752663e+14 1.0203445e-11 693.48189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 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: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14436 ave 14436 max 14436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 255040 ave 255040 max 255040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510080 ave 510080 max 510080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510080 Ave neighs/atom = 386.424 Neighbor list builds = 0 Dangerous builds = 0 1320 -39339906947.3713 eV 1.02034451762301e-11 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:11:14