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 -34.062725 0.0000000) to (11.354242 34.062725 3.1491000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3670160 4.3670160 3.1491000 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -34.062725 0.0000000) to (11.354242 34.062725 3.1491000) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3670160 4.3670160 3.1491000 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -34.062725 0.0000000) to (11.354242 34.062725 3.1491000) create_atoms CPU = 0.000 seconds 79 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 = 3 17 1 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 = 157 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 = 3 17 1 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) = 6.944 | 6.944 | 6.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1054.8464 0 -1054.8464 11873.027 36 0 -1071.2359 0 -1071.2359 36530.771 Loop time of 0.112736 on 1 procs for 36 steps with 157 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 = -1054.84642373239 -1071.23569619551 -1071.23594790568 Force two-norm initial, final = 11.009251 1.0333194 Force max component initial, final = 3.2327467 0.55847607 Final line search alpha, max atom move = 0.25140036 0.14040109 Iterations, force evaluations = 36 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10945 | 0.10945 | 0.10945 | 0.0 | 97.09 Neigh | 0.00070711 | 0.00070711 | 0.00070711 | 0.0 | 0.63 Comm | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008719 | | | 0.77 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711.00 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12678.0 ave 12678 max 12678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12678 Ave neighs/atom = 80.751592 Neighbor list builds = 1 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.944 | 6.944 | 6.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -1071.2359 0 -1071.2359 36530.771 2435.8693 52 0 -1071.9133 0 -1071.9133 -1531.2228 2466.9888 Loop time of 0.0319975 on 1 procs for 16 steps with 157 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 = -1071.23594790568 -1071.91236508388 -1071.91330141067 Force two-norm initial, final = 111.97623 5.5275464 Force max component initial, final = 101.50070 5.2472344 Final line search alpha, max atom move = 0.00090918116 0.0047706867 Iterations, force evaluations = 16 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028857 | 0.028857 | 0.028857 | 0.0 | 90.19 Neigh | 0.00077777 | 0.00077777 | 0.00077777 | 0.0 | 2.43 Comm | 0.00050413 | 0.00050413 | 0.00050413 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001858 | | | 5.81 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744.00 ave 2744 max 2744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12356.0 ave 12356 max 12356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12356 Ave neighs/atom = 78.700637 Neighbor list builds = 1 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 = 3 17 1 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) = 6.576 | 6.576 | 6.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1071.9133 0 -1071.9133 -1531.2228 Loop time of 1.762e-06 on 1 procs for 0 steps with 157 atoms 113.5% 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 | | 1.762e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744.00 ave 2744 max 2744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12324.0 ave 12324 max 12324 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 = 12324 Ave neighs/atom = 78.496815 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) = 6.576 | 6.576 | 6.576 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 -1071.9133 -1071.9133 11.358848 69.116627 3.1423196 -1531.2228 -1531.2228 -889.54442 -3457.3774 -246.7467 2.4049328 104.86662 Loop time of 1.818e-06 on 1 procs for 0 steps with 157 atoms 165.0% 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 | | 1.818e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744.00 ave 2744 max 2744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12324.0 ave 12324 max 12324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24648.0 ave 24648 max 24648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24648 Ave neighs/atom = 156.99363 Neighbor list builds = 0 Dangerous builds = 0 157 -1071.91330141067 eV 2.40493282640981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00