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_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -45.110191 0.0000000) to (31.897722 45.110191 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4459525 6.0513671 4.9815872 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -45.110191 0.0000000) to (31.897722 45.110191 4.9815872) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4459525 6.0513671 4.9815872 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -45.110191 0.0000000) to (31.897722 45.110191 4.9815872) create_atoms CPU = 0.002 seconds 660 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 23 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 12 atoms, new total = 1304 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_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 23 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) = 7.827 | 7.827 | 7.827 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5294.7766 0 -5294.7766 41984.5 123 0 -5618.8474 0 -5618.8474 -9870.1025 Loop time of 4.20739 on 1 procs for 123 steps with 1304 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 = -5294.77663177394 -5618.84197048259 -5618.84741358083 Force two-norm initial, final = 396.64158 0.25492731 Force max component initial, final = 85.763557 0.033777521 Final line search alpha, max atom move = 1.0000000 0.033777521 Iterations, force evaluations = 123 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1548 | 4.1548 | 4.1548 | 0.0 | 98.75 Neigh | 0.015024 | 0.015024 | 0.015024 | 0.0 | 0.36 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01639 | | | 0.39 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8557.00 ave 8557 max 8557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133552.0 ave 133552 max 133552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133552 Ave neighs/atom = 102.41718 Neighbor list builds = 2 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 : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.831 | 7.831 | 7.831 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -5618.8474 0 -5618.8474 -9870.1025 14336.135 131 0 -5619.5888 0 -5619.5888 -53.441497 14274.73 Loop time of 0.201177 on 1 procs for 8 steps with 1304 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 = -5618.84741358083 -5619.58862400867 -5619.58881633699 Force two-norm initial, final = 202.56369 1.5304018 Force max component initial, final = 152.89871 0.99789650 Final line search alpha, max atom move = 0.00083109519 0.00082934699 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19657 | 0.19657 | 0.19657 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075705 | 0.00075705 | 0.00075705 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003847 | | | 1.91 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8548.00 ave 8548 max 8548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133552.0 ave 133552 max 133552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133552 Ave neighs/atom = 102.41718 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 8 23 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) = 7.461 | 7.461 | 7.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5619.5888 0 -5619.5888 -53.441497 Loop time of 2.047e-06 on 1 procs for 0 steps with 1304 atoms 195.4% 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 | | 2.047e-06 | | |100.00 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8572.00 ave 8572 max 8572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133800.0 ave 133800 max 133800 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 = 133800 Ave neighs/atom = 102.60736 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) = 7.461 | 7.461 | 7.461 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 -5619.5888 -5619.5888 31.74423 90.691259 4.9583558 -53.441497 -53.441497 -2.8801659 -45.964084 -111.48024 2.2760617 5681.3646 Loop time of 2.234e-06 on 1 procs for 0 steps with 1304 atoms 268.6% 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 | | 2.234e-06 | | |100.00 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8572.00 ave 8572 max 8572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133800.0 ave 133800 max 133800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267600.0 ave 267600 max 267600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267600 Ave neighs/atom = 205.21472 Neighbor list builds = 0 Dangerous builds = 0 1304 -5619.58881633699 eV 2.27606170396709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04