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 -38.3136 0) to (19.1552 38.3136 3.1491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.62396 3.62396 3.1491 Created 149 atoms create_atoms CPU = 0.000180006 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.62396 3.62396 3.1491 Created 149 atoms create_atoms CPU = 4.19617e-05 secs 149 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 = 5 19 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 = 294 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 = 5 19 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) = 7.002 | 7.002 | 7.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1996.518 0 -1996.518 3456.0447 22 0 -2010.0016 0 -2010.0016 -4004.1671 Loop time of 0.065285 on 1 procs for 22 steps with 294 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1996.51797201 -2010.00079126 -2010.00159441 Force two-norm initial, final = 19.9141 0.743102 Force max component initial, final = 5.90272 0.421008 Final line search alpha, max atom move = 0.021769 0.00916491 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063798 | 0.063798 | 0.063798 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004525 | | | 0.69 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24212 ave 24212 max 24212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24212 Ave neighs/atom = 82.3537 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.002 | 7.002 | 7.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2010.0016 0 -2010.0016 -4004.1671 4622.2857 24 0 -2010.0121 0 -2010.0121 -582.82218 4616.9561 Loop time of 0.00770712 on 1 procs for 2 steps with 294 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 = -2010.00159441 -2010.01138196 -2010.01212921 Force two-norm initial, final = 19.053 0.725518 Force max component initial, final = 18.1367 0.393656 Final line search alpha, max atom move = 0.000279276 0.000109939 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0072768 | 0.0072768 | 0.0072768 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003147 | | | 4.08 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23572 ave 23572 max 23572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23572 Ave neighs/atom = 80.1769 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 = 5 19 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) = 6.633 | 6.633 | 6.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2010.0121 0 -2010.0121 -582.82218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23630 ave 23630 max 23630 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 = 23630 Ave neighs/atom = 80.3741 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) = 6.633 | 6.633 | 6.633 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 -2010.0121 -2010.0121 19.15531 76.627209 3.1454554 -582.82218 -582.82218 -32.341308 -1734.4355 18.310229 2.4526676 126.69011 Loop time of 1.90735e-06 on 1 procs for 0 steps with 294 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 | | 1.907e-06 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23630 ave 23630 max 23630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47260 ave 47260 max 47260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47260 Ave neighs/atom = 160.748 Neighbor list builds = 0 Dangerous builds = 0 294 -2010.01212921197 eV 2.45266755989332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00