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 -36.598898 0.0000000) to (25.876839 36.598898 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7504086 4.7438451 4.9800000 Created 439 atoms create_atoms CPU = 0.000 seconds 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7504086 4.7438451 4.9800000 Created 439 atoms create_atoms CPU = 0.000 seconds 439 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 25 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 856 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 25 2 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3743.0426 0 -3743.0426 20790.193 53 0 -3788.7437 0 -3788.7437 -5761.5699 Loop time of 1.3201 on 1 procs for 53 steps with 856 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3743.04259297333 -3788.74030599209 -3788.74368068837 Force two-norm initial, final = 55.399126 0.19498623 Force max component initial, final = 8.8378926 0.028985822 Final line search alpha, max atom move = 1.0000000 0.028985822 Iterations, force evaluations = 53 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.313 | 1.313 | 1.313 | 0.0 | 99.46 Neigh | 0.0024359 | 0.0024359 | 0.0024359 | 0.0 | 0.18 Comm | 0.0026068 | 0.0026068 | 0.0026068 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002076 | | | 0.16 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857.00 ave 3857 max 3857 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: 66644.0 ave 66644 max 66644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66644 Ave neighs/atom = 77.855140 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -3788.7437 0 -3788.7437 -5761.5699 9432.7553 55 0 -3788.7651 0 -3788.7651 -2331.9975 9415.156 Loop time of 0.0700697 on 1 procs for 2 steps with 856 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3788.74368068836 -3788.76511802823 -3788.76513082399 Force two-norm initial, final = 32.413246 0.21236962 Force max component initial, final = 23.451326 0.054948176 Final line search alpha, max atom move = 0.0025176739 0.00013834159 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069566 | 0.069566 | 0.069566 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000111 | 0.000111 | 0.000111 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003925 | | | 0.56 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843.00 ave 3843 max 3843 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: 66672.0 ave 66672 max 66672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66672 Ave neighs/atom = 77.887850 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 25 2 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) = 4.694 | 4.694 | 4.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3788.7651 0 -3788.7651 -2331.9975 Loop time of 2.20002e-06 on 1 procs for 0 steps with 856 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843.00 ave 3843 max 3843 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: 66686.0 ave 66686 max 66686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66686 Ave neighs/atom = 77.904206 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) = 4.694 | 4.694 | 4.694 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 -3788.7651 -3788.7651 25.853998 73.197796 4.9750999 -2331.9975 -2331.9975 -9.342274 -6994.3727 7.7224584 2.361643 412.31824 Loop time of 2.50002e-06 on 1 procs for 0 steps with 856 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843.00 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33343.0 ave 33343 max 33343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66686.0 ave 66686 max 66686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66686 Ave neighs/atom = 77.904206 Neighbor list builds = 0 Dangerous builds = 0 856 -3788.76513082399 eV 2.36164300417368 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01