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 -40.817002 0.0000000) to (23.565707 40.817002 5.4544013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0497943 4.8591668 5.4544013 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -40.817002 0.0000000) to (23.565707 40.817002 5.4544013) create_atoms CPU = 0.001 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0497943 4.8591668 5.4544013 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -40.817002 0.0000000) to (23.565707 40.817002 5.4544013) create_atoms CPU = 0.001 seconds 340 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 = 6 20 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 4 atoms, new total = 672 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 = 6 20 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) = 7.169 | 7.169 | 7.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4556.346 0 -4556.346 14338.798 17 0 -4592.9557 0 -4592.9557 13956.406 Loop time of 0.227103 on 1 procs for 17 steps with 672 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 = -4556.34596354584 -4592.95226859446 -4592.95573468336 Force two-norm initial, final = 41.976224 3.7790021 Force max component initial, final = 13.326821 1.0787309 Final line search alpha, max atom move = 0.91542209 0.98749405 Iterations, force evaluations = 17 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2243 | 0.2243 | 0.2243 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001628 | 0.001628 | 0.001628 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001177 | | | 0.52 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848.00 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55732.0 ave 55732 max 55732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55732 Ave neighs/atom = 82.934524 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.169 | 7.169 | 7.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -4592.9557 0 -4592.9557 13956.406 10492.975 21 0 -4593.1901 0 -4593.1901 -216.90028 10540.737 Loop time of 0.037805 on 1 procs for 4 steps with 672 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 = -4592.95573468336 -4593.18894487321 -4593.19012995032 Force two-norm initial, final = 163.08024 5.3107563 Force max component initial, final = 119.68827 2.5774830 Final line search alpha, max atom move = 0.00013690792 0.00035287784 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036532 | 0.036532 | 0.036532 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024767 | 0.00024767 | 0.00024767 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001025 | | | 2.71 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848.00 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54652.0 ave 54652 max 54652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54652 Ave neighs/atom = 81.327381 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 = 6 20 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) = 6.800 | 6.800 | 6.800 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4593.1901 0 -4593.1901 -216.90028 Loop time of 1.704e-06 on 1 procs for 0 steps with 672 atoms 176.1% 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 | | 1.704e-06 | | |100.00 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848.00 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236.0 ave 54236 max 54236 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 = 54236 Ave neighs/atom = 80.708333 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) = 6.800 | 6.800 | 6.800 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 -4593.1901 -4593.1901 23.576648 81.868582 5.4609937 -216.90028 -216.90028 -6.5648031 -392.89938 -251.23665 2.4686927 443.43287 Loop time of 1.468e-06 on 1 procs for 0 steps with 672 atoms 136.2% 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 | | 1.468e-06 | | |100.00 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4848.00 ave 4848 max 4848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54236.0 ave 54236 max 54236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108472.0 ave 108472 max 108472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108472 Ave neighs/atom = 161.41667 Neighbor list builds = 0 Dangerous builds = 0 672 -4593.19012995032 eV 2.46869265082141 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00