LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -59.4202 0) to (29.7086 59.4202 3.1491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.33945 4.33945 3.1491 Created 357 atoms create_atoms CPU = 0.000194073 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.33945 4.33945 3.1491 Created 357 atoms create_atoms CPU = 7.89165e-05 secs 357 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 29 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/newton bin: standard Deleted 4 atoms, new total = 710 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 29 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.176 | 7.176 | 7.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4841.4553 0 -4841.4553 2111.1944 18 0 -4863.1242 0 -4863.1242 3350.3016 Loop time of 0.083524 on 1 procs for 18 steps with 710 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4841.45529279 -4863.12329612 -4863.12415139 Force two-norm initial, final = 23.0111 2.00216 Force max component initial, final = 8.11059 1.13189 Final line search alpha, max atom move = 0.0341613 0.0386667 Iterations, force evaluations = 18 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081746 | 0.081746 | 0.081746 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001152 | 0.001152 | 0.001152 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006261 | | | 0.75 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6796 ave 6796 max 6796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58976 ave 58976 max 58976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58976 Ave neighs/atom = 83.0648 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.176 | 7.176 | 7.176 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -4863.1242 0 -4863.1242 3350.3016 11118.146 19 0 -4863.1289 0 -4863.1289 1994.3335 11122.684 Loop time of 0.00663018 on 1 procs for 1 steps with 710 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4863.12415139 -4863.12415139 -4863.12885181 Force two-norm initial, final = 17.3396 6.25231 Force max component initial, final = 16.7915 5.55661 Final line search alpha, max atom move = 5.95539e-05 0.000330918 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0063441 | 0.0063441 | 0.0063441 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001972 | | | 2.97 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790 ave 6790 max 6790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57931 ave 57931 max 57931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57931 Ave neighs/atom = 81.593 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 8 29 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/newton 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) = 6.807 | 6.807 | 6.807 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4863.1289 0 -4863.1289 1994.3335 Loop time of 1.19209e-06 on 1 procs for 0 steps with 710 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790 ave 6790 max 6790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57853 ave 57853 max 57853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57853 Ave neighs/atom = 81.4831 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) = 6.807 | 6.807 | 6.807 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 -4863.1289 -4863.1289 29.724264 118.8405 3.1487198 1994.3335 1994.3335 -236.57849 7019.8897 -800.31057 2.3519458 269.45185 Loop time of 9.53674e-07 on 1 procs for 0 steps with 710 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6790 ave 6790 max 6790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57853 ave 57853 max 57853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115706 ave 115706 max 115706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115706 Ave neighs/atom = 162.966 Neighbor list builds = 0 Dangerous builds = 0 710 -4863.12885181147 eV 2.35194579908842 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00