LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -44.3149 0) to (10.4444 44.3149 4.4535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74745 5.37112 4.4535 Created 134 atoms create_atoms CPU = 0.00028801 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74745 5.37112 4.4535 Created 134 atoms create_atoms CPU = 0.000130892 secs 134 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 3 22 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 4 atoms, new total = 264 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1796.2974 0 -1796.2974 15666.122 15 0 -1807.4542 0 -1807.4542 15213.821 Loop time of 0.050576 on 1 procs for 15 steps with 264 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1796.29736167 -1807.4533199 -1807.45420278 Force two-norm initial, final = 20.0172 0.186959 Force max component initial, final = 5.50601 0.0668576 Final line search alpha, max atom move = 0.213675 0.0142858 Iterations, force evaluations = 15 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049403 | 0.049403 | 0.049403 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003564 | | | 0.70 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21904 ave 21904 max 21904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21904 Ave neighs/atom = 82.9697 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -1807.4542 0 -1807.4542 15213.821 4122.5332 17 0 -1807.4874 0 -1807.4874 4733.8437 4131.8144 Loop time of 0.00948715 on 1 procs for 2 steps with 264 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1807.45420278 -1807.48558649 -1807.4873566 Force two-norm initial, final = 41.6101 2.42393 Force max component initial, final = 34.2013 1.68557 Final line search alpha, max atom move = 3.55399e-05 5.99049e-05 Iterations, force evaluations = 2 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0089042 | 0.0089042 | 0.0089042 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004029 | | | 4.25 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21636 ave 21636 max 21636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21636 Ave neighs/atom = 81.9545 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton 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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.656 | 6.656 | 6.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1807.4874 0 -1807.4874 4733.8437 Loop time of 1.19209e-06 on 1 procs for 0 steps with 264 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 81.697 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) = 6.656 | 6.656 | 6.656 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 -1807.4874 -1807.4874 10.454837 88.629829 4.4590634 4733.8437 4733.8437 394.96483 14460.989 -654.42277 2.5390212 209.99482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43136 ave 43136 max 43136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43136 Ave neighs/atom = 163.394 Neighbor list builds = 0 Dangerous builds = 0 264 -1807.48735659789 eV 2.53902119896612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00