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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -41.652722 0.0000000) to (51.009647 41.652722 8.6222040) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8296739 5.3548974 5.7481360 Created 1688 atoms create_atoms CPU = 0.001 seconds 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8296739 5.3548974 5.7481360 Created 1688 atoms create_atoms CPU = 0.001 seconds 1688 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 = 18 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 atoms, new total = 3312 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 = 18 28 3 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) = 5.679 | 5.679 | 5.679 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14549.889 0 -14549.889 8395.1536 49 0 -14674.275 0 -14674.275 -16468.866 Loop time of 4.43403 on 1 procs for 49 steps with 3312 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 = -14549.8892666709 -14674.26342881 -14674.2752332429 Force two-norm initial, final = 103.20280 0.32574219 Force max component initial, final = 8.7620531 0.056633579 Final line search alpha, max atom move = 1.0000000 0.056633579 Iterations, force evaluations = 49 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4139 | 4.4139 | 4.4139 | 0.0 | 99.55 Neigh | 0.010008 | 0.010008 | 0.010008 | 0.0 | 0.23 Comm | 0.0044563 | 0.0044563 | 0.0044563 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005627 | | | 0.13 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7987.00 ave 7987 max 7987 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: 257218.0 ave 257218 max 257218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257218 Ave neighs/atom = 77.662440 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -14674.275 0 -14674.275 -16468.866 36639.032 54 0 -14675.206 0 -14675.206 -5414.6893 36418.901 Loop time of 0.377845 on 1 procs for 5 steps with 3312 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 = -14674.2752332428 -14675.2036816893 -14675.2055998023 Force two-norm initial, final = 423.07002 0.39493604 Force max component initial, final = 336.06474 0.066226045 Final line search alpha, max atom move = 7.6948480e-05 5.0959935e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37587 | 0.37587 | 0.37587 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003568 | 0.0003568 | 0.0003568 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001617 | | | 0.43 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7631.00 ave 7631 max 7631 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: 257738.0 ave 257738 max 257738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257738 Ave neighs/atom = 77.819444 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 = 17 28 3 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) = 5.813 | 5.813 | 5.813 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14675.206 0 -14675.206 -5414.6893 Loop time of 2.1e-06 on 1 procs for 0 steps with 3312 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: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651.00 ave 7651 max 7651 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: 257904.0 ave 257904 max 257904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257904 Ave neighs/atom = 77.869565 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) = 5.813 | 5.813 | 5.813 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 -14675.206 -14675.206 50.900168 83.305444 8.5888347 -5414.6893 -5414.6893 -1.8808126 -16240.86 -1.3270792 2.3401373 1571.2285 Loop time of 2.1e-06 on 1 procs for 0 steps with 3312 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: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651.00 ave 7651 max 7651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128952.0 ave 128952 max 128952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257904.0 ave 257904 max 257904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257904 Ave neighs/atom = 77.869565 Neighbor list builds = 0 Dangerous builds = 0 3312 -14675.2055998023 eV 2.34013725099922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05