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 -54.179166 0.0000000) to (27.089583 54.179166 3.1491000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3929053 4.3929053 3.1491000 Created 295 atoms using lattice units in orthogonal box = (0.0000000 -54.179166 0.0000000) to (27.089583 54.179166 3.1491000) create_atoms CPU = 0.001 seconds 295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3929053 4.3929053 3.1491000 Created 297 atoms using lattice units in orthogonal box = (0.0000000 -54.179166 0.0000000) to (27.089583 54.179166 3.1491000) create_atoms CPU = 0.000 seconds 297 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 27 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 = 592 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 27 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) = 7.129 | 7.129 | 7.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4022.0358 0 -4022.0358 6410.1787 27 0 -4053.36 0 -4053.36 10480.87 Loop time of 0.296512 on 1 procs for 27 steps with 592 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 = -4022.03584312262 -4053.35808398154 -4053.3599838115 Force two-norm initial, final = 24.283353 1.4545938 Force max component initial, final = 5.6931397 0.51729173 Final line search alpha, max atom move = 0.0015944716 0.00082480697 Iterations, force evaluations = 27 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29166 | 0.29166 | 0.29166 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029627 | 0.0029627 | 0.0029627 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001887 | | | 0.64 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984.00 ave 5984 max 5984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49265.0 ave 49265 max 49265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49265 Ave neighs/atom = 83.217905 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.130 | 7.130 | 7.130 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -4053.36 0 -4053.36 10480.87 9243.8115 32 0 -4053.6037 0 -4053.6037 -363.46026 9278.2867 Loop time of 0.0381583 on 1 procs for 5 steps with 592 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 = -4053.3599838115 -4053.60273996945 -4053.60368091327 Force two-norm initial, final = 129.35063 4.5888038 Force max component initial, final = 119.69358 3.1401813 Final line search alpha, max atom move = 0.00012154489 0.00038167299 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036311 | 0.036311 | 0.036311 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035144 | 0.00035144 | 0.00035144 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 3.92 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076.00 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48145.0 ave 48145 max 48145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48145 Ave neighs/atom = 81.326014 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 27 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) = 6.762 | 6.762 | 6.762 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4053.6037 0 -4053.6037 -363.46026 Loop time of 2.033e-06 on 1 procs for 0 steps with 592 atoms 147.6% 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 | | 2.033e-06 | | |100.00 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087.00 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47831.0 ave 47831 max 47831 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 = 47831 Ave neighs/atom = 80.795608 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) = 6.762 | 6.762 | 6.762 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 -4053.6037 -4053.6037 27.102561 108.81711 3.1460111 -363.46026 -363.46026 -528.50129 -20.164198 -541.71528 2.4134163 246.09094 Loop time of 1.989e-06 on 1 procs for 0 steps with 592 atoms 201.1% 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 | | 1.989e-06 | | |100.00 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087.00 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47831.0 ave 47831 max 47831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95662.0 ave 95662 max 95662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95662 Ave neighs/atom = 161.59122 Neighbor list builds = 0 Dangerous builds = 0 592 -4053.60368091327 eV 2.41341631317669 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00