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 -36.180405 0.0000000) to (25.583410 36.180405 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8762742 4.9336916 4.4535000 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -36.180405 0.0000000) to (25.583410 36.180405 4.4535000) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8762742 4.9336916 4.4535000 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -36.180405 0.0000000) to (25.583410 36.180405 4.4535000) create_atoms CPU = 0.000 seconds 266 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 = 7 18 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 2 atoms, new total = 528 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 = 7 18 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) = 7.091 | 7.091 | 7.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3546.4614 0 -3546.4614 4646.063 55 0 -3606.3616 0 -3606.3616 18404.499 Loop time of 0.447191 on 1 procs for 55 steps with 528 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3546.46141514668 -3606.35903872378 -3606.3615718926 Force two-norm initial, final = 30.761264 1.2095766 Force max component initial, final = 8.3260487 0.52769115 Final line search alpha, max atom move = 0.056565653 0.029849194 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43464 | 0.43464 | 0.43464 | 0.0 | 97.19 Neigh | 0.0061262 | 0.0061262 | 0.0061262 | 0.0 | 1.37 Comm | 0.0036785 | 0.0036785 | 0.0036785 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002748 | | | 0.61 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228.00 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42304.0 ave 42304 max 42304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42304 Ave neighs/atom = 80.121212 Neighbor list builds = 3 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.091 | 7.091 | 7.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -3606.3616 0 -3606.3616 18404.499 8244.4805 61 0 -3606.7436 0 -3606.7436 31.139676 8294.613 Loop time of 0.0399686 on 1 procs for 6 steps with 528 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 = -3606.3615718926 -3606.74297842439 -3606.74362253261 Force two-norm initial, final = 174.00898 0.93803324 Force max component initial, final = 142.08933 0.40624186 Final line search alpha, max atom move = 0.00014028795 5.6990836e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038464 | 0.038464 | 0.038464 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028518 | 0.00028518 | 0.00028518 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00122 | | | 3.05 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228.00 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42465.0 ave 42465 max 42465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42465 Ave neighs/atom = 80.426136 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 = 7 18 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) = 6.722 | 6.722 | 6.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3606.7436 0 -3606.7436 31.139676 Loop time of 1.797e-06 on 1 procs for 0 steps with 528 atoms 111.3% 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 | | 1.797e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228.00 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41735.0 ave 41735 max 41735 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 = 41735 Ave neighs/atom = 79.043561 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) = 6.722 | 6.722 | 6.722 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 -3606.7436 -3606.7436 25.601737 72.713536 4.4556537 31.139676 31.139676 78.525355 36.877631 -21.983957 2.3533084 474.87347 Loop time of 1.632e-06 on 1 procs for 0 steps with 528 atoms 183.8% 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 | | 1.632e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228.00 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41735.0 ave 41735 max 41735 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83470.0 ave 83470 max 83470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83470 Ave neighs/atom = 158.08712 Neighbor list builds = 0 Dangerous builds = 0 528 -3606.74362253261 eV 2.35330836821382 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00