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_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -49.5343 0) to (11.6745 49.5343 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3066 6.00373 4.97803 Created 266 atoms create_atoms CPU = 0.000267982 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3066 6.00373 4.97803 Created 266 atoms create_atoms CPU = 0.000163078 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXl5HEpM/Ni.adp with DATE: 2011-06-20 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 4 28 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/newton bin: standard Deleted 6 atoms, new total = 526 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 4 28 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.17 | 7.17 | 7.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2320.9684 0 -2320.9684 7182.6979 49 0 -2331.8425 0 -2331.8425 1234.6515 Loop time of 0.194983 on 1 procs for 49 steps with 526 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.968364 -2331.84033952 -2331.8424982 Force two-norm initial, final = 17.8964 0.152552 Force max component initial, final = 4.80804 0.0159125 Final line search alpha, max atom move = 1 0.0159125 Iterations, force evaluations = 49 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18991 | 0.18991 | 0.18991 | 0.0 | 97.40 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.37 Comm | 0.0026927 | 0.0026927 | 0.0026927 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001656 | | | 0.85 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4866 ave 4866 max 4866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36604 ave 36604 max 36604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36604 Ave neighs/atom = 69.5894 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.17 | 7.17 | 7.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -2331.8425 0 -2331.8425 1234.6515 5757.4845 51 0 -2331.8526 0 -2331.8526 2469.065 5753.4672 Loop time of 0.00943685 on 1 procs for 2 steps with 526 atoms 106.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2331.8424982 -2331.85045269 -2331.85255819 Force two-norm initial, final = 13.067 2.23939 Force max component initial, final = 13.0638 1.93266 Final line search alpha, max atom move = 0.000209133 0.000404183 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0090246 | 0.0090246 | 0.0090246 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003049 | | | 3.23 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36650 ave 36650 max 36650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36650 Ave neighs/atom = 69.6768 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 4 28 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/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) = 6.8 | 6.8 | 6.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2331.8526 0 -2331.8526 2469.065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36656 ave 36656 max 36656 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 = 36656 Ave neighs/atom = 69.6882 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) = 6.8 | 6.8 | 6.8 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 -2331.8526 -2331.8526 11.658406 99.06862 4.9814337 2469.065 2469.065 -537.44872 8256.7126 -312.06879 2.2156281 244.66955 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36656 ave 36656 max 36656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73312 ave 73312 max 73312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73312 Ave neighs/atom = 139.376 Neighbor list builds = 0 Dangerous builds = 0 526 -2331.85255818548 eV 2.21562807480004 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00