LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 3.1491000 3.1491000 3.1491000 Created orthogonal box = (0.0000000 -41.300060 0.0000000) to (29.203552 41.300060 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4332190 5.2825658 4.4535000 Created 343 atoms using lattice units in orthogonal box = (0.0000000 -41.300060 0.0000000) to (29.203552 41.300060 4.4535000) create_atoms CPU = 0.001 seconds 343 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4332190 5.2825658 4.4535000 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -41.300060 0.0000000) to (29.203552 41.300060 4.4535000) create_atoms CPU = 0.001 seconds 345 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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 8 21 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 bin: standard Deleted 0 atoms, new total = 688 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_682749584055_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 8 21 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4656.5179 0 -4656.5179 10225.509 24 0 -4706.3869 0 -4706.3869 12858.063 Loop time of 0.261132 on 1 procs for 24 steps with 688 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4656.51791033706 -4706.3837583201 -4706.38686666894 Force two-norm initial, final = 30.958929 1.1252454 Force max component initial, final = 6.6795785 0.28622924 Final line search alpha, max atom move = 0.046375995 0.013274166 Iterations, force evaluations = 24 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25727 | 0.25727 | 0.25727 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022126 | 0.0022126 | 0.0022126 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001646 | | | 0.63 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5752.00 ave 5752 max 5752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57032.0 ave 57032 max 57032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57032 Ave neighs/atom = 82.895349 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.159 | 7.159 | 7.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -4706.3869 0 -4706.3869 12858.063 10742.808 28 0 -4706.6011 0 -4706.6011 174.45574 10789.612 Loop time of 0.0400427 on 1 procs for 4 steps with 688 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 = -4706.38686666894 -4706.60062378939 -4706.60110780197 Force two-norm initial, final = 153.88828 2.7755710 Force max component initial, final = 115.40972 2.3921478 Final line search alpha, max atom move = 0.00018272315 0.00043710078 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038523 | 0.038523 | 0.038523 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028806 | 0.00028806 | 0.00028806 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001232 | | | 3.08 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55197.0 ave 55197 max 55197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55197 Ave neighs/atom = 80.228198 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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 8 21 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 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) = 6.790 | 6.790 | 6.790 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4706.6011 0 -4706.6011 174.45574 Loop time of 1.765e-06 on 1 procs for 0 steps with 688 atoms 113.3% 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 | | 1.765e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439.0 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54439 Ave neighs/atom = 79.126453 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) = 6.790 | 6.790 | 6.790 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 -4706.6011 -4706.6011 29.23464 82.829529 4.4557711 174.45574 174.45574 132.9749 356.20258 34.189727 2.4014134 462.29017 Loop time of 1.514e-06 on 1 procs for 0 steps with 688 atoms 198.2% 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 | | 1.514e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5722.00 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54439.0 ave 54439 max 54439 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108878.0 ave 108878 max 108878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108878 Ave neighs/atom = 158.25291 Neighbor list builds = 0 Dangerous builds = 0 688 -4706.60110780197 eV 2.40141342104362 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00