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 -50.2792 0) to (35.5503 50.2792 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57651 4.43609 4.97803 Created 820 atoms create_atoms CPU = 0.000492096 secs 820 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57651 4.43609 4.97803 Created 820 atoms create_atoms CPU = 0.000344992 secs 820 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX0E8HOG/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 = 10 29 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 12 atoms, new total = 1628 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 = 10 29 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) = 7.901 | 7.901 | 7.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7170.5932 0 -7170.5932 10621.589 30 0 -7217.1458 0 -7217.1458 1750.3807 Loop time of 0.348644 on 1 procs for 30 steps with 1628 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7170.59321206 -7217.13995319 -7217.14584856 Force two-norm initial, final = 35.0566 0.278368 Force max component initial, final = 4.70645 0.050125 Final line search alpha, max atom move = 1 0.050125 Iterations, force evaluations = 30 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3434 | 0.3434 | 0.3434 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002122 | | | 0.61 Nlocal: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113536 ave 113536 max 113536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113536 Ave neighs/atom = 69.7396 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.901 | 7.901 | 7.901 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -7217.1458 0 -7217.1458 1750.3807 17795.842 32 0 -7217.1956 0 -7217.1956 -2005.3802 17833.353 Loop time of 0.0248151 on 1 procs for 2 steps with 1628 atoms 120.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7217.14584856 -7217.1935171 -7217.19560214 Force two-norm initial, final = 65.6229 1.85442 Force max component initial, final = 53.8838 1.72574 Final line search alpha, max atom move = 8.16792e-05 0.000140957 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024079 | 0.024079 | 0.024079 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005314 | | | 2.14 Nlocal: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113814 ave 113814 max 113814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113814 Ave neighs/atom = 69.9103 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 = 10 29 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) = 7.532 | 7.532 | 7.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7217.1956 0 -7217.1956 -2005.3802 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1628 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: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113798 ave 113798 max 113798 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 = 113798 Ave neighs/atom = 69.9005 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) = 7.532 | 7.532 | 7.532 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 -7217.1956 -7217.1956 35.596404 100.55835 4.9820574 -2005.3802 -2005.3802 55.646789 -5916.619 -155.16829 2.3113709 415.5701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1628 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: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113798 ave 113798 max 113798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227596 ave 227596 max 227596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227596 Ave neighs/atom = 139.801 Neighbor list builds = 0 Dangerous builds = 0 1628 -7217.19560213917 eV 2.31137085395997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00