LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -71.4988 0) to (43.7817 71.4988 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06319 5.1068 5.89682 Created 2357 atoms create_atoms CPU = 0.0030272 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06319 5.1068 5.89682 Created 2357 atoms create_atoms CPU = 0.00235295 secs 2357 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 28 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 4674 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 16.43 | 16.43 | 16.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19190.419 0 -19190.419 5050.5925 65 0 -19336.561 0 -19336.561 -4814.5256 Loop time of 6.97117 on 1 procs for 65 steps with 4674 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19190.4186441 -19336.5440725 -19336.5605303 Force two-norm initial, final = 102.011 0.588065 Force max component initial, final = 16.6141 0.10354 Final line search alpha, max atom move = 1 0.10354 Iterations, force evaluations = 65 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8233 | 6.8233 | 6.8233 | 0.0 | 97.88 Neigh | 0.10247 | 0.10247 | 0.10247 | 0.0 | 1.47 Comm | 0.026591 | 0.026591 | 0.026591 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01884 | | | 0.27 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21190 ave 21190 max 21190 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: 1.7694e+06 ave 1.7694e+06 max 1.7694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1769400 Ave neighs/atom = 378.562 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.43 | 16.43 | 16.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -19336.561 0 -19336.561 -4814.5256 55377.085 67 0 -19336.781 0 -19336.781 -499.21284 55236.731 Loop time of 0.224952 on 1 procs for 2 steps with 4674 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19336.5605303 -19336.7682463 -19336.7812953 Force two-norm initial, final = 246.22 5.84215 Force max component initial, final = 181.114 4.33258 Final line search alpha, max atom move = 2.1973e-05 9.51998e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22173 | 0.22173 | 0.22173 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002467 | | | 1.10 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21479 ave 21479 max 21479 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: 1.7709e+06 ave 1.7709e+06 max 1.7709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1770904 Ave neighs/atom = 378.884 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 15.95 | 15.95 | 15.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19336.781 0 -19336.781 -499.21284 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4674 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21481 ave 21481 max 21481 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: 1.77135e+06 ave 1.77135e+06 max 1.77135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1771346 Ave neighs/atom = 378.979 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) = 15.95 | 15.95 | 15.95 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 -19336.781 -19336.781 43.726737 142.99754 8.8338969 -499.21284 -499.21284 -112.10887 -1511.0378 125.50817 2.263869 1730.1434 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4674 atoms 157.3% 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: 4674 ave 4674 max 4674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21481 ave 21481 max 21481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 885673 ave 885673 max 885673 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.77135e+06 ave 1.77135e+06 max 1.77135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1771346 Ave neighs/atom = 378.979 Neighbor list builds = 0 Dangerous builds = 0 4674 -19336.7812953023 eV 2.26386895576238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08