LAMMPS (24 Dec 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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -46.128991 0.0000000) to (10.871853 46.128991 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0399185 5.1250408 5.1250408 Created 218 atoms create_atoms CPU = 0.001 seconds 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0399185 5.1250408 5.1250408 Created 218 atoms create_atoms CPU = 0.001 seconds 218 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 27 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 426 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1768.903 0 -1768.903 -3534.0289 412 0 -1800.3746 0 -1800.3746 -25144.71 Loop time of 14.0772 on 1 procs for 412 steps with 426 atoms 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1768.90296460629 -1800.37315005825 -1800.3746009564 Force two-norm initial, final = 13.267816 0.11878840 Force max component initial, final = 3.4447597 0.033768806 Final line search alpha, max atom move = 1.0000000 0.033768806 Iterations, force evaluations = 412 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 99.68 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 0.09 Comm | 0.020601 | 0.020601 | 0.020601 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01189 | | | 0.08 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740.00 ave 3740 max 3740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51214.0 ave 51214 max 51214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51214 Ave neighs/atom = 120.22066 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.500 | 4.500 | 4.500 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412 0 -1800.3746 0 -1800.3746 -25144.71 5140.494 439 0 -1803.4493 0 -1803.4493 11443.721 5019.9598 Loop time of 0.723845 on 1 procs for 27 steps with 426 atoms 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1800.3746009564 -1803.44927809371 -1803.44931241665 Force two-norm initial, final = 239.01123 0.57042532 Force max component initial, final = 233.87031 0.25534786 Final line search alpha, max atom move = 0.0023191266 0.00059218402 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72099 | 0.72099 | 0.72099 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006371 | 0.0006371 | 0.0006371 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002218 | | | 0.31 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3742.00 ave 3742 max 3742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51256.0 ave 51256 max 51256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51256 Ave neighs/atom = 120.31925 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1803.4493 0 -1803.4493 11443.721 Loop time of 2.30002e-06 on 1 procs for 0 steps with 426 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52224.0 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 122.59155 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) = 4.639 | 4.639 | 4.639 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 -1803.4493 -1803.4493 10.899403 92.257982 4.9922185 11443.721 11443.721 -81.703649 34488.123 -75.256789 2.2833881 1719.3831 Loop time of 2.40002e-06 on 1 procs for 0 steps with 426 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 426.000 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26112.0 ave 26112 max 26112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52224.0 ave 52224 max 52224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52224 Ave neighs/atom = 122.59155 Neighbor list builds = 0 Dangerous builds = 0 426 -1803.44931241665 eV 2.28338812547834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15