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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -37.993418 0.0000000) to (23.264369 37.993418 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2298852 4.3171085 4.6763140 Created 531 atoms create_atoms CPU = 0.000 seconds 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2298852 4.3171085 4.6763140 Created 531 atoms create_atoms CPU = 0.000 seconds 531 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 24 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1050 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4354.7585 0 -4354.7585 31490.175 67 0 -4482.0353 0 -4482.0353 -605.6957 Loop time of 4.09481 on 1 procs for 67 steps with 1050 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4354.75845429706 -4482.03120853502 -4482.03529965998 Force two-norm initial, final = 167.54442 0.20834226 Force max component initial, final = 31.802452 0.072473937 Final line search alpha, max atom move = 1.0000000 0.072473937 Iterations, force evaluations = 67 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0783 | 4.0783 | 4.0783 | 0.0 | 99.60 Neigh | 0.010634 | 0.010634 | 0.010634 | 0.0 | 0.26 Comm | 0.0031133 | 0.0031133 | 0.0031133 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0028 | | | 0.07 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4648.00 ave 4648 max 4648 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: 114544.0 ave 114544 max 114544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114544 Ave neighs/atom = 109.08952 Neighbor list builds = 3 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4482.0353 0 -4482.0353 -605.6957 12400.082 69 0 -4482.0641 0 -4482.0641 2709.7015 12376.067 Loop time of 0.172996 on 1 procs for 2 steps with 1050 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4482.03529965998 -4482.06405078392 -4482.06407644981 Force two-norm initial, final = 41.917779 0.22294007 Force max component initial, final = 29.918608 0.072563093 Final line search alpha, max atom move = 0.0016746933 0.00012152092 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17252 | 0.17252 | 0.17252 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001159 | 0.0001159 | 0.0001159 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000356 | | | 0.21 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4629.00 ave 4629 max 4629 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: 114490.0 ave 114490 max 114490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114490 Ave neighs/atom = 109.03810 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4482.0641 0 -4482.0641 2709.7015 Loop time of 1.9e-06 on 1 procs for 0 steps with 1050 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4653.00 ave 4653 max 4653 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: 114518.0 ave 114518 max 114518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114518 Ave neighs/atom = 109.06476 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) = 5.143 | 5.143 | 5.143 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 -4482.0641 -4482.0641 23.24067 75.986837 7.0080253 2709.7015 2709.7015 4.727804 8129.8604 -5.4837346 2.2828406 823.56897 Loop time of 2.1e-06 on 1 procs for 0 steps with 1050 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4653.00 ave 4653 max 4653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57259.0 ave 57259 max 57259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114518.0 ave 114518 max 114518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114518 Ave neighs/atom = 109.06476 Neighbor list builds = 0 Dangerous builds = 0 1050 -4482.06407644981 eV 2.28284061674668 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04