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 -44.606 0) to (18.2093 44.606 6.30788) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37023 3.86563 4.20525 Created 1207 atoms create_atoms CPU = 0.000448942 secs 1207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37023 3.86563 4.20525 Created 1207 atoms create_atoms CPU = 0.000329018 secs 1207 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 31 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2368 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 31 3 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) = 6.545 | 6.545 | 6.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -460081.6 0 -460081.6 -7789073.2 385 0 -1.0932789e+10 0 -1.0932789e+10 -8.1074953e+10 Loop time of 540.06 on 1 procs for 385 steps with 2368 atoms 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -460081.597239 -10932780803.5 -10932788578.2 Force two-norm initial, final = 2917.35 3.4011e+08 Force max component initial, final = 315.587 1.81619e+08 Final line search alpha, max atom move = 6.72108e-14 1.22068e-05 Iterations, force evaluations = 385 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.67 | 539.67 | 539.67 | 0.0 | 99.93 Neigh | 0.29208 | 0.29208 | 0.29208 | 0.0 | 0.05 Comm | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03391 | | | 0.01 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10474 ave 10474 max 10474 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: 455702 ave 455702 max 455702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455702 Ave neighs/atom = 192.442 Neighbor list builds = 18 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 : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.546 | 6.546 | 6.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 385 0 -1.0932789e+10 0 -1.0932789e+10 -8.1074953e+10 10247.081 387 0 -1.0932805e+10 0 -1.0932805e+10 -8.0913397e+10 10246.999 Loop time of 17.0076 on 1 procs for 2 steps with 2368 atoms 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10932788578.2 -10932803653.6 -10932804595.1 Force two-norm initial, final = 1.89836e+09 1.89533e+09 Force max component initial, final = 1.86617e+09 1.86308e+09 Final line search alpha, max atom move = 2.62057e-16 4.88234e-07 Iterations, force evaluations = 2 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.002 | 17.002 | 17.002 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0041 | | | 0.02 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10474 ave 10474 max 10474 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: 455686 ave 455686 max 455686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455686 Ave neighs/atom = 192.435 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 31 3 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) = 6.684 | 6.684 | 6.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.0932805e+10 0 -1.0932805e+10 -8.0913397e+10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10474 ave 10474 max 10474 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: 455702 ave 455702 max 455702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455702 Ave neighs/atom = 192.442 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) = 6.684 | 6.684 | 6.684 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 -1.0932805e+10 -1.0932805e+10 18.209293 89.212076 6.3078298 -8.0913397e+10 -8.0913397e+10 1.1603974e+10 3.6957289e+10 -2.9130145e+11 1.5993765e-11 1417.8874 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10474 ave 10474 max 10474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227851 ave 227851 max 227851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455702 ave 455702 max 455702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455702 Ave neighs/atom = 192.442 Neighbor list builds = 0 Dangerous builds = 0 2368 -10932804648.8653 eV 1.59937649681652e-11 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:09:20