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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -48.720763 0.0000000) to (24.358956 48.720763 2.8510002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6705276 3.6705276 2.8510002 Created 293 atoms create_atoms CPU = 0.000 seconds 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6705276 3.6705276 2.8510002 Created 293 atoms create_atoms CPU = 0.000 seconds 293 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 ghost atom cutoff = 6 binsize = 3, bins = 9 33 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 578 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 ghost atom cutoff = 6 binsize = 3, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2449.5806 0 -2449.5806 3221.9578 51 0 -2469.2298 0 -2469.2298 -10696.16 Loop time of 0.907367 on 1 procs for 51 steps with 578 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2449.58055591607 -2469.22763247152 -2469.22983672825 Force two-norm initial, final = 46.133630 0.13907498 Force max component initial, final = 17.537994 0.045955074 Final line search alpha, max atom move = 1.0000000 0.045955074 Iterations, force evaluations = 51 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88177 | 0.88177 | 0.88177 | 0.0 | 97.18 Neigh | 0.0014525 | 0.0014525 | 0.0014525 | 0.0 | 0.16 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001549 | | | 0.17 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 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: 37144.0 ave 37144 max 37144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37144 Ave neighs/atom = 64.262976 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -2469.2298 0 -2469.2298 -10696.16 6767.0594 58 0 -2469.4163 0 -2469.4163 -205.34819 6723.5499 Loop time of 0.096741 on 1 procs for 7 steps with 578 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 = -2469.22983672825 -2469.41580185033 -2469.41631847574 Force two-norm initial, final = 70.539391 0.20336364 Force max component initial, final = 59.342372 0.045722340 Final line search alpha, max atom move = 0.00023822754 1.0892320e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09559 | 0.09559 | 0.09559 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002709 | 0.0002709 | 0.0002709 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008801 | | | 0.91 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257.00 ave 4257 max 4257 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: 37096.0 ave 37096 max 37096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37096 Ave neighs/atom = 64.179931 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 ghost atom cutoff = 6 binsize = 3, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2469.4163 0 -2469.4163 -205.34819 Loop time of 2.1e-06 on 1 procs for 0 steps with 578 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257.00 ave 4257 max 4257 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: 37132.0 ave 37132 max 37132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37132 Ave neighs/atom = 64.242215 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) = 4.635 | 4.635 | 4.635 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 -2469.4163 -2469.4163 24.346126 97.441526 2.8341621 -205.34819 -205.34819 -2.3272392 -615.05102 1.3336985 2.2704786 289.06356 Loop time of 2.3e-06 on 1 procs for 0 steps with 578 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 578.000 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257.00 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18566.0 ave 18566 max 18566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37132.0 ave 37132 max 37132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37132 Ave neighs/atom = 64.242215 Neighbor list builds = 0 Dangerous builds = 0 578 -2469.41631847574 eV 2.27047860388572 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01