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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -75.021142 0.0000000) to (26.522549 75.021142 5.7200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7848381 6.9783346 5.7200000 Created 690 atoms create_atoms CPU = 0.001 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7848381 6.9783346 5.7200000 Created 690 atoms create_atoms CPU = 0.001 seconds 690 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 38 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4572.5011 0 -4572.5011 1820.3012 79 0 -4589.3825 0 -4589.3825 -2904.7975 Loop time of 7.03017 on 1 procs for 79 steps with 1368 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4572.50107328068 -4589.37870454059 -4589.38249325946 Force two-norm initial, final = 22.844698 0.15229294 Force max component initial, final = 7.2285178 0.017791685 Final line search alpha, max atom move = 1.0000000 0.017791685 Iterations, force evaluations = 79 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0094 | 7.0094 | 7.0094 | 0.0 | 99.71 Neigh | 0.0082287 | 0.0082287 | 0.0082287 | 0.0 | 0.12 Comm | 0.0075884 | 0.0075884 | 0.0075884 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00492 | | | 0.07 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723.00 ave 7723 max 7723 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: 183060.0 ave 183060 max 183060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183060 Ave neighs/atom = 133.81579 Neighbor list builds = 2 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -4589.3825 0 -4589.3825 -2904.7975 22762.762 81 0 -4589.4285 0 -4589.4285 -793.22466 22701.616 Loop time of 0.299981 on 1 procs for 2 steps with 1368 atoms 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4589.38249325947 -4589.42435362414 -4589.42847905855 Force two-norm initial, final = 48.172259 1.4677656 Force max component initial, final = 35.995740 1.1560700 Final line search alpha, max atom move = 8.6183923e-05 9.9634650e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29931 | 0.29931 | 0.29931 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001731 | 0.0001731 | 0.0001731 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004987 | | | 0.17 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723.00 ave 7723 max 7723 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: 183016.0 ave 183016 max 183016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183016 Ave neighs/atom = 133.78363 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.259 | 5.259 | 5.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4589.4285 0 -4589.4285 -793.22466 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1368 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: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723.00 ave 7723 max 7723 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: 183060.0 ave 183060 max 183060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183060 Ave neighs/atom = 133.81579 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) = 5.259 | 5.259 | 5.259 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 -4589.4285 -4589.4285 26.489994 150.04228 5.7116455 -793.22466 -793.22466 81.490001 -2398.3604 -62.803589 2.6274548 477.57397 Loop time of 2.4999e-06 on 1 procs for 0 steps with 1368 atoms 200.0% 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: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723.00 ave 7723 max 7723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91530.0 ave 91530 max 91530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183060.0 ave 183060 max 183060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183060 Ave neighs/atom = 133.81579 Neighbor list builds = 0 Dangerous builds = 0 1368 -4589.42847905855 eV 2.62745475952559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07