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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -52.115360 0.0000000) to (42.549138 52.115360 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2457842 4.9970257 5.7504086 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2457842 4.9970257 5.7504086 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 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 = 14 33 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 46 atoms, new total = 3470 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 = 14 33 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) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15281.152 0 -15281.152 7173.2924 66 0 -15370.761 0 -15370.761 -6564.2428 Loop time of 6.54618 on 1 procs for 66 steps with 3470 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 = -15281.1523665449 -15370.7464849585 -15370.7606053548 Force two-norm initial, final = 78.529390 0.49167751 Force max component initial, final = 11.798972 0.082156864 Final line search alpha, max atom move = 1.0000000 0.082156864 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5247 | 6.5247 | 6.5247 | 0.0 | 99.67 Neigh | 0.0083417 | 0.0083417 | 0.0083417 | 0.0 | 0.13 Comm | 0.0059027 | 0.0059027 | 0.0059027 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007255 | | | 0.11 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9439.00 ave 9439 max 9439 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: 302048.0 ave 302048 max 302048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302048 Ave neighs/atom = 87.045533 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -15370.761 0 -15370.761 -6564.2428 38253.967 69 0 -15371.01 0 -15371.01 -874.44541 38135.56 Loop time of 0.363524 on 1 procs for 3 steps with 3470 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 = -15370.7606053549 -15371.0087757358 -15371.0101049614 Force two-norm initial, final = 224.46480 0.53050046 Force max component initial, final = 168.83696 0.095769957 Final line search alpha, max atom move = 0.00011643785 1.1151248e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36201 | 0.36201 | 0.36201 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000279 | 0.000279 | 0.000279 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001236 | | | 0.34 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225.00 ave 9225 max 9225 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: 301736.0 ave 301736 max 301736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301736 Ave neighs/atom = 86.955620 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 = 14 33 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) = 6.307 | 6.307 | 6.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15371.01 0 -15371.01 -874.44541 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3470 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225.00 ave 9225 max 9225 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: 302098.0 ave 302098 max 302098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302098 Ave neighs/atom = 87.059942 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) = 6.307 | 6.307 | 6.307 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 -15371.01 -15371.01 42.468987 104.23072 8.6151429 -874.44541 -874.44541 -2.3866934 -2618.1159 -2.8335763 2.2329278 1675.396 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3470 atoms 217.4% 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: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9225.00 ave 9225 max 9225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151049.0 ave 151049 max 151049 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302098.0 ave 302098 max 302098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302098 Ave neighs/atom = 87.059942 Neighbor list builds = 0 Dangerous builds = 0 3470 -15371.0101049614 eV 2.23292783350096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07