model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) 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_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-2.0842 -2.0842 -2.0842) to (2.0842 2.0842 2.0842) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 8 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (-2.0842 -2.0842 -2.0842) to (2.0842 2.0842 2.0842) with tilt (0 0 0) 8 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-2.073779 -2.0842 -2.0842) to (2.073779 2.0842 2.0842) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.0842) to (2.073779 2.073779 2.0842) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_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: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30762983 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014892271 estimated relative force accuracy = 4.4847633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1728414e-06 -7.0688247 429.70301 429.70301 429.70301 -0.0036921421 -0.0036921423 -0.003692142 -163.01097 424.0839 424.0839 424.0839 -0.0036438609 -0.0036438612 -0.0036438608 Loop time of 1.213e-06 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 1.213e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0743001 -2.073779 -2.073779) to (2.0743001 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.0743001 -2.0743001 -2.073779) to (2.0743001 2.0743001 2.073779) with tilt (0 0 0) triclinic box = (-2.0743001 -2.0743001 -2.0743001) to (2.0743001 2.0743001 2.0743001) with tilt (0 0 0) triclinic box = (-2.0743001 -2.0743001 -2.0743001) to (2.0743001 2.0743001 2.0743001) with tilt (0 0 0) triclinic box = (-2.0743001 -2.0743001 -2.0743001) to (2.0743001 2.0743001 2.0743001) with tilt (0 0 0) triclinic box = (-2.0743001 -2.0743001 -2.0743001) to (2.0743001 2.0743001 2.0743001) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30761759 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014899494 estimated relative force accuracy = 4.4869385e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1079338e-06 -7.0688276 -1151.69 -1151.69 -1151.69 -0.00093370452 -0.00093370468 -0.00093370443 -163.01104 -1136.6296 -1136.6296 -1136.6296 -0.00092149471 -0.00092149487 -0.00092149463 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0748211 -2.0743001 -2.0743001) to (2.0748211 2.0743001 2.0743001) with tilt (0 0 0) triclinic box = (-2.0748211 -2.0748211 -2.0743001) to (2.0748211 2.0748211 2.0743001) with tilt (0 0 0) triclinic box = (-2.0748211 -2.0748211 -2.0748211) to (2.0748211 2.0748211 2.0748211) with tilt (0 0 0) triclinic box = (-2.0748211 -2.0748211 -2.0748211) to (2.0748211 2.0748211 2.0748211) with tilt (0 0 0) triclinic box = (-2.0748211 -2.0748211 -2.0748211) to (2.0748211 2.0748211 2.0748211) with tilt (0 0 0) triclinic box = (-2.0748211 -2.0748211 -2.0748211) to (2.0748211 2.0748211 2.0748211) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30760536 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014906725 estimated relative force accuracy = 4.489116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.075832e-06 -7.0688219 -2724.204 -2724.204 -2724.204 0.00043121404 0.00043121389 0.00043121435 -163.01091 -2688.5803 -2688.5803 -2688.5803 0.00042557517 0.00042557502 0.00042557548 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0753421 -2.0748211 -2.0748211) to (2.0753421 2.0748211 2.0748211) with tilt (0 0 0) triclinic box = (-2.0753421 -2.0753421 -2.0748211) to (2.0753421 2.0753421 2.0748211) with tilt (0 0 0) triclinic box = (-2.0753421 -2.0753421 -2.0753421) to (2.0753421 2.0753421 2.0753421) with tilt (0 0 0) triclinic box = (-2.0753421 -2.0753421 -2.0753421) to (2.0753421 2.0753421 2.0753421) with tilt (0 0 0) triclinic box = (-2.0753421 -2.0753421 -2.0753421) to (2.0753421 2.0753421 2.0753421) with tilt (0 0 0) triclinic box = (-2.0753421 -2.0753421 -2.0753421) to (2.0753421 2.0753421 2.0753421) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30759313 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014913964 estimated relative force accuracy = 4.4912959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1896448e-06 -7.0688024 -4287.3788 -4287.3788 -4287.3788 0.0042950018 0.0042950016 0.0042950022 -163.01046 -4231.3139 -4231.3139 -4231.3139 0.0042388372 0.004238837 0.0042388376 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0758632 -2.0753421 -2.0753421) to (2.0758632 2.0753421 2.0753421) with tilt (0 0 0) triclinic box = (-2.0758632 -2.0758632 -2.0753421) to (2.0758632 2.0758632 2.0753421) with tilt (0 0 0) triclinic box = (-2.0758632 -2.0758632 -2.0758632) to (2.0758632 2.0758632 2.0758632) with tilt (0 0 0) triclinic box = (-2.0758632 -2.0758632 -2.0758632) to (2.0758632 2.0758632 2.0758632) with tilt (0 0 0) triclinic box = (-2.0758632 -2.0758632 -2.0758632) to (2.0758632 2.0758632 2.0758632) with tilt (0 0 0) triclinic box = (-2.0758632 -2.0758632 -2.0758632) to (2.0758632 2.0758632 2.0758632) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3075809 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001492121 estimated relative force accuracy = 4.4934782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1337327e-06 -7.0687834 -5843.0655 -5843.0655 -5843.0655 0.0024879969 0.0024879972 0.0024879967 -163.01002 -5766.6573 -5766.6573 -5766.6573 0.002455462 0.0024554623 0.0024554619 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0763842 -2.0758632 -2.0758632) to (2.0763842 2.0758632 2.0758632) with tilt (0 0 0) triclinic box = (-2.0763842 -2.0763842 -2.0758632) to (2.0763842 2.0763842 2.0758632) with tilt (0 0 0) triclinic box = (-2.0763842 -2.0763842 -2.0763842) to (2.0763842 2.0763842 2.0763842) with tilt (0 0 0) triclinic box = (-2.0763842 -2.0763842 -2.0763842) to (2.0763842 2.0763842 2.0763842) with tilt (0 0 0) triclinic box = (-2.0763842 -2.0763842 -2.0763842) to (2.0763842 2.0763842 2.0763842) with tilt (0 0 0) triclinic box = (-2.0763842 -2.0763842 -2.0763842) to (2.0763842 2.0763842 2.0763842) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30756867 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014928465 estimated relative force accuracy = 4.4956628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2312987e-06 -7.0687562 -7390.55 -7390.55 -7390.55 0.0055412513 0.0055412513 0.0055412512 -163.00939 -7293.9057 -7293.9057 -7293.9057 0.0054687898 0.0054687898 0.0054687898 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0769053 -2.0763842 -2.0763842) to (2.0769053 2.0763842 2.0763842) with tilt (0 0 0) triclinic box = (-2.0769053 -2.0769053 -2.0763842) to (2.0769053 2.0769053 2.0763842) with tilt (0 0 0) triclinic box = (-2.0769053 -2.0769053 -2.0769053) to (2.0769053 2.0769053 2.0769053) with tilt (0 0 0) triclinic box = (-2.0769053 -2.0769053 -2.0769053) to (2.0769053 2.0769053 2.0769053) with tilt (0 0 0) triclinic box = (-2.0769053 -2.0769053 -2.0769053) to (2.0769053 2.0769053 2.0769053) with tilt (0 0 0) triclinic box = (-2.0769053 -2.0769053 -2.0769053) to (2.0769053 2.0769053 2.0769053) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30755645 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014935727 estimated relative force accuracy = 4.4978498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.155261e-06 -7.0687224 -8929.6964 -8929.6964 -8929.6964 -0.0024356792 -0.0024356791 -0.0024356796 -163.00861 -8812.9251 -8812.9251 -8812.9251 -0.0024038285 -0.0024038284 -0.0024038288 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0774264 -2.0769053 -2.0769053) to (2.0774264 2.0769053 2.0769053) with tilt (0 0 0) triclinic box = (-2.0774264 -2.0774264 -2.0769053) to (2.0774264 2.0774264 2.0769053) with tilt (0 0 0) triclinic box = (-2.0774264 -2.0774264 -2.0774264) to (2.0774264 2.0774264 2.0774264) with tilt (0 0 0) triclinic box = (-2.0774264 -2.0774264 -2.0774264) to (2.0774264 2.0774264 2.0774264) with tilt (0 0 0) triclinic box = (-2.0774264 -2.0774264 -2.0774264) to (2.0774264 2.0774264 2.0774264) with tilt (0 0 0) triclinic box = (-2.0774264 -2.0774264 -2.0774264) to (2.0774264 2.0774264 2.0774264) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30754423 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014942997 estimated relative force accuracy = 4.5000391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1427199e-06 -7.0686801 -10460.131 -10460.131 -10460.131 0.00655412 0.00655412 0.0065541199 -163.00764 -10323.347 -10323.347 -10323.347 0.0064684135 0.0064684136 0.0064684134 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0779474 -2.0774264 -2.0774264) to (2.0779474 2.0774264 2.0774264) with tilt (0 0 0) triclinic box = (-2.0779474 -2.0779474 -2.0774264) to (2.0779474 2.0779474 2.0774264) with tilt (0 0 0) triclinic box = (-2.0779474 -2.0779474 -2.0779474) to (2.0779474 2.0779474 2.0779474) with tilt (0 0 0) triclinic box = (-2.0779474 -2.0779474 -2.0779474) to (2.0779474 2.0779474 2.0779474) with tilt (0 0 0) triclinic box = (-2.0779474 -2.0779474 -2.0779474) to (2.0779474 2.0779474 2.0779474) with tilt (0 0 0) triclinic box = (-2.0779474 -2.0779474 -2.0779474) to (2.0779474 2.0779474 2.0779474) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.307532 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014950274 estimated relative force accuracy = 4.5022307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0801807e-06 -7.0686308 -11982.683 -11982.683 -11982.683 -0.0010541861 -0.0010541863 -0.0010541858 -163.0065 -11825.989 -11825.989 -11825.989 -0.0010404008 -0.001040401 -0.0010404005 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0784684 -2.0779474 -2.0779474) to (2.0784684 2.0779474 2.0779474) with tilt (0 0 0) triclinic box = (-2.0784684 -2.0784684 -2.0779474) to (2.0784684 2.0784684 2.0779474) with tilt (0 0 0) triclinic box = (-2.0784684 -2.0784684 -2.0784684) to (2.0784684 2.0784684 2.0784684) with tilt (0 0 0) triclinic box = (-2.0784684 -2.0784684 -2.0784684) to (2.0784684 2.0784684 2.0784684) with tilt (0 0 0) triclinic box = (-2.0784684 -2.0784684 -2.0784684) to (2.0784684 2.0784684 2.0784684) with tilt (0 0 0) triclinic box = (-2.0784684 -2.0784684 -2.0784684) to (2.0784684 2.0784684 2.0784684) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30751979 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0001495756 estimated relative force accuracy = 4.5044247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0892896e-06 -7.0685811 -13497.767 -13497.767 -13497.767 -0.0013343309 -0.001334331 -0.0013343307 -163.00535 -13321.26 -13321.26 -13321.26 -0.0013168822 -0.0013168824 -0.0013168821 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0789895 -2.0784684 -2.0784684) to (2.0789895 2.0784684 2.0784684) with tilt (0 0 0) triclinic box = (-2.0789895 -2.0789895 -2.0784684) to (2.0789895 2.0789895 2.0784684) with tilt (0 0 0) triclinic box = (-2.0789895 -2.0789895 -2.0789895) to (2.0789895 2.0789895 2.0789895) with tilt (0 0 0) triclinic box = (-2.0789895 -2.0789895 -2.0789895) to (2.0789895 2.0789895 2.0789895) with tilt (0 0 0) triclinic box = (-2.0789895 -2.0789895 -2.0789895) to (2.0789895 2.0789895 2.0789895) with tilt (0 0 0) triclinic box = (-2.0789895 -2.0789895 -2.0789895) to (2.0789895 2.0789895 2.0789895) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30750757 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014964853 estimated relative force accuracy = 4.5066211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1399721e-06 -7.0685201 -15004.223 -15004.223 -15004.223 0.0010517233 0.0010517233 0.0010517234 -163.00395 -14808.016 -14808.016 -14808.016 0.0010379702 0.0010379702 0.0010379703 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0795106 -2.0789895 -2.0789895) to (2.0795106 2.0789895 2.0789895) with tilt (0 0 0) triclinic box = (-2.0795106 -2.0795106 -2.0789895) to (2.0795106 2.0795106 2.0789895) with tilt (0 0 0) triclinic box = (-2.0795106 -2.0795106 -2.0795106) to (2.0795106 2.0795106 2.0795106) with tilt (0 0 0) triclinic box = (-2.0795106 -2.0795106 -2.0795106) to (2.0795106 2.0795106 2.0795106) with tilt (0 0 0) triclinic box = (-2.0795106 -2.0795106 -2.0795106) to (2.0795106 2.0795106 2.0795106) with tilt (0 0 0) triclinic box = (-2.0795106 -2.0795106 -2.0795106) to (2.0795106 2.0795106 2.0795106) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30749536 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014972154 estimated relative force accuracy = 4.5088198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1038072e-06 -7.0684493 -16501.817 -16501.817 -16501.817 0.0011539074 0.0011539075 0.0011539077 -163.00231 -16286.028 -16286.028 -16286.028 0.0011388181 0.0011388182 0.0011388183 Loop time of 4.2e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.2e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0800316 -2.0795106 -2.0795106) to (2.0800316 2.0795106 2.0795106) with tilt (0 0 0) triclinic box = (-2.0800316 -2.0800316 -2.0795106) to (2.0800316 2.0800316 2.0795106) with tilt (0 0 0) triclinic box = (-2.0800316 -2.0800316 -2.0800316) to (2.0800316 2.0800316 2.0800316) with tilt (0 0 0) triclinic box = (-2.0800316 -2.0800316 -2.0800316) to (2.0800316 2.0800316 2.0800316) with tilt (0 0 0) triclinic box = (-2.0800316 -2.0800316 -2.0800316) to (2.0800316 2.0800316 2.0800316) with tilt (0 0 0) triclinic box = (-2.0800316 -2.0800316 -2.0800316) to (2.0800316 2.0800316 2.0800316) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30748314 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014979463 estimated relative force accuracy = 4.5110208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0731446e-06 -7.0683797 -17992.75 -17992.75 -17992.75 0.0043205179 0.0043205178 0.0043205179 -163.00071 -17757.464 -17757.464 -17757.464 0.0042640197 0.0042640195 0.0042640196 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0805527 -2.0800316 -2.0800316) to (2.0805527 2.0800316 2.0800316) with tilt (0 0 0) triclinic box = (-2.0805527 -2.0805527 -2.0800316) to (2.0805527 2.0805527 2.0800316) with tilt (0 0 0) triclinic box = (-2.0805527 -2.0805527 -2.0805527) to (2.0805527 2.0805527 2.0805527) with tilt (0 0 0) triclinic box = (-2.0805527 -2.0805527 -2.0805527) to (2.0805527 2.0805527 2.0805527) with tilt (0 0 0) triclinic box = (-2.0805527 -2.0805527 -2.0805527) to (2.0805527 2.0805527 2.0805527) with tilt (0 0 0) triclinic box = (-2.0805527 -2.0805527 -2.0805527) to (2.0805527 2.0805527 2.0805527) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31294447 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010554919 estimated relative force accuracy = 3.1785824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0869647e-06 -7.0683039 -19474.164 -19474.164 -19474.164 0.0037192504 0.0037192502 0.0037192506 -162.99896 -19219.506 -19219.506 -19219.506 0.0036706147 0.0036706146 0.0036706149 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0810737 -2.0805527 -2.0805527) to (2.0810737 2.0805527 2.0805527) with tilt (0 0 0) triclinic box = (-2.0810737 -2.0810737 -2.0805527) to (2.0810737 2.0810737 2.0805527) with tilt (0 0 0) triclinic box = (-2.0810737 -2.0810737 -2.0810737) to (2.0810737 2.0810737 2.0810737) with tilt (0 0 0) triclinic box = (-2.0810737 -2.0810737 -2.0810737) to (2.0810737 2.0810737 2.0810737) with tilt (0 0 0) triclinic box = (-2.0810737 -2.0810737 -2.0810737) to (2.0810737 2.0810737 2.0810737) with tilt (0 0 0) triclinic box = (-2.0810737 -2.0810737 -2.0810737) to (2.0810737 2.0810737 2.0810737) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31293311 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010557516 estimated relative force accuracy = 3.1793647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0980222e-06 -7.0682122 -20947.53 -20947.53 -20947.53 0.00034715404 0.00034715434 0.0003471536 -162.99685 -20673.605 -20673.605 -20673.605 0.00034261439 0.0003426147 0.00034261397 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0815948 -2.0810737 -2.0810737) to (2.0815948 2.0810737 2.0810737) with tilt (0 0 0) triclinic box = (-2.0815948 -2.0815948 -2.0810737) to (2.0815948 2.0815948 2.0810737) with tilt (0 0 0) triclinic box = (-2.0815948 -2.0815948 -2.0815948) to (2.0815948 2.0815948 2.0815948) with tilt (0 0 0) triclinic box = (-2.0815948 -2.0815948 -2.0815948) to (2.0815948 2.0815948 2.0815948) with tilt (0 0 0) triclinic box = (-2.0815948 -2.0815948 -2.0815948) to (2.0815948 2.0815948 2.0815948) with tilt (0 0 0) triclinic box = (-2.0815948 -2.0815948 -2.0815948) to (2.0815948 2.0815948 2.0815948) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31292175 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001056012 estimated relative force accuracy = 3.1801488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.164986e-06 -7.0681217 -22414.427 -22414.427 -22414.427 -0.0072132582 -0.0072132583 -0.007213258 -162.99476 -22121.319 -22121.319 -22121.319 -0.0071189324 -0.0071189324 -0.0071189321 Loop time of 5.91e-07 on 1 procs for 0 steps with 8 atoms 338.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 5.91e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0821158 -2.0815948 -2.0815948) to (2.0821158 2.0815948 2.0815948) with tilt (0 0 0) triclinic box = (-2.0821158 -2.0821158 -2.0815948) to (2.0821158 2.0821158 2.0815948) with tilt (0 0 0) triclinic box = (-2.0821158 -2.0821158 -2.0821158) to (2.0821158 2.0821158 2.0821158) with tilt (0 0 0) triclinic box = (-2.0821158 -2.0821158 -2.0821158) to (2.0821158 2.0821158 2.0821158) with tilt (0 0 0) triclinic box = (-2.0821158 -2.0821158 -2.0821158) to (2.0821158 2.0821158 2.0821158) with tilt (0 0 0) triclinic box = (-2.0821158 -2.0821158 -2.0821158) to (2.0821158 2.0821158 2.0821158) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.3129104 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001056273 estimated relative force accuracy = 3.1809349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1055618e-06 -7.068027 -23873.836 -23873.836 -23873.836 0.0029303738 0.0029303738 0.002930374 -162.99258 -23561.644 -23561.644 -23561.644 0.0028920541 0.0028920541 0.0028920543 Loop time of 4.21e-07 on 1 procs for 0 steps with 8 atoms 237.5% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0826369 -2.0821158 -2.0821158) to (2.0826369 2.0821158 2.0821158) with tilt (0 0 0) triclinic box = (-2.0826369 -2.0826369 -2.0821158) to (2.0826369 2.0826369 2.0821158) with tilt (0 0 0) triclinic box = (-2.0826369 -2.0826369 -2.0826369) to (2.0826369 2.0826369 2.0826369) with tilt (0 0 0) triclinic box = (-2.0826369 -2.0826369 -2.0826369) to (2.0826369 2.0826369 2.0826369) with tilt (0 0 0) triclinic box = (-2.0826369 -2.0826369 -2.0826369) to (2.0826369 2.0826369 2.0826369) with tilt (0 0 0) triclinic box = (-2.0826369 -2.0826369 -2.0826369) to (2.0826369 2.0826369 2.0826369) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31289904 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010565347 estimated relative force accuracy = 3.1817227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0249577e-06 -7.0679188 -25324.322 -25324.322 -25324.322 -0.0010891297 -0.0010891301 -0.00108913 -162.99008 -24993.163 -24993.163 -24993.163 -0.0010748874 -0.0010748878 -0.0010748877 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0831579 -2.0826369 -2.0826369) to (2.0831579 2.0826369 2.0826369) with tilt (0 0 0) triclinic box = (-2.0831579 -2.0831579 -2.0826369) to (2.0831579 2.0831579 2.0826369) with tilt (0 0 0) triclinic box = (-2.0831579 -2.0831579 -2.0831579) to (2.0831579 2.0831579 2.0831579) with tilt (0 0 0) triclinic box = (-2.0831579 -2.0831579 -2.0831579) to (2.0831579 2.0831579 2.0831579) with tilt (0 0 0) triclinic box = (-2.0831579 -2.0831579 -2.0831579) to (2.0831579 2.0831579 2.0831579) with tilt (0 0 0) triclinic box = (-2.0831579 -2.0831579 -2.0831579) to (2.0831579 2.0831579 2.0831579) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31288769 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010567969 estimated relative force accuracy = 3.1825124e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.623199e-07 -7.0678083 -26767.294 -26767.294 -26767.294 0.0015534053 0.0015534054 0.0015534051 -162.98753 -26417.265 -26417.265 -26417.265 0.0015330919 0.0015330919 0.0015330916 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0836789 -2.0831579 -2.0831579) to (2.0836789 2.0831579 2.0831579) with tilt (0 0 0) triclinic box = (-2.0836789 -2.0836789 -2.0831579) to (2.0836789 2.0836789 2.0831579) with tilt (0 0 0) triclinic box = (-2.0836789 -2.0836789 -2.0836789) to (2.0836789 2.0836789 2.0836789) with tilt (0 0 0) triclinic box = (-2.0836789 -2.0836789 -2.0836789) to (2.0836789 2.0836789 2.0836789) with tilt (0 0 0) triclinic box = (-2.0836789 -2.0836789 -2.0836789) to (2.0836789 2.0836789 2.0836789) with tilt (0 0 0) triclinic box = (-2.0836789 -2.0836789 -2.0836789) to (2.0836789 2.0836789 2.0836789) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31287634 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010570597 estimated relative force accuracy = 3.183304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.1558293e-06 -7.0676939 -28203.122 -28203.122 -28203.122 -0.0082645569 -0.0082645567 -0.0082645569 -162.9849 -27834.318 -27834.318 -27834.318 -0.0081564835 -0.0081564833 -0.0081564835 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0842 -2.0836789 -2.0836789) to (2.0842 2.0836789 2.0836789) with tilt (0 0 0) triclinic box = (-2.0842 -2.0842 -2.0836789) to (2.0842 2.0842 2.0836789) with tilt (0 0 0) triclinic box = (-2.0842 -2.0842 -2.0842) to (2.0842 2.0842 2.0842) with tilt (0 0 0) triclinic box = (-2.0842 -2.0842 -2.0842) to (2.0842 2.0842 2.0842) with tilt (0 0 0) triclinic box = (-2.0842 -2.0842 -2.0842) to (2.0842 2.0842 2.0842) with tilt (0 0 0) triclinic box = (-2.0842 -2.0842 -2.0842) to (2.0842 2.0842 2.0842) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31286498 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010573232 estimated relative force accuracy = 3.1840974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0209925e-06 -7.0675738 -29632.065 -29632.065 -29632.065 0.0022542755 0.0022542756 0.0022542755 -162.98213 -29244.574 -29244.574 -29244.574 0.0022247969 0.002224797 0.0022247969 Loop time of 4.5e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.5e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0847211 -2.0842 -2.0842) to (2.0847211 2.0842 2.0842) with tilt (0 0 0) triclinic box = (-2.0847211 -2.0847211 -2.0842) to (2.0847211 2.0847211 2.0842) with tilt (0 0 0) triclinic box = (-2.0847211 -2.0847211 -2.0847211) to (2.0847211 2.0847211 2.0847211) with tilt (0 0 0) triclinic box = (-2.0847211 -2.0847211 -2.0847211) to (2.0847211 2.0847211 2.0847211) with tilt (0 0 0) triclinic box = (-2.0847211 -2.0847211 -2.0847211) to (2.0847211 2.0847211 2.0847211) with tilt (0 0 0) triclinic box = (-2.0847211 -2.0847211 -2.0847211) to (2.0847211 2.0847211 2.0847211) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31285363 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010575873 estimated relative force accuracy = 3.1848927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.7604953e-07 -7.0674415 -31050.709 -31050.709 -31050.709 0.0019754412 0.0019754412 0.0019754412 -162.97907 -30644.667 -30644.667 -30644.667 0.0019496089 0.0019496089 0.0019496089 Loop time of 4.6e-07 on 1 procs for 0 steps with 8 atoms 217.4% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.6e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0852421 -2.0847211 -2.0847211) to (2.0852421 2.0847211 2.0847211) with tilt (0 0 0) triclinic box = (-2.0852421 -2.0852421 -2.0847211) to (2.0852421 2.0852421 2.0847211) with tilt (0 0 0) triclinic box = (-2.0852421 -2.0852421 -2.0852421) to (2.0852421 2.0852421 2.0852421) with tilt (0 0 0) triclinic box = (-2.0852421 -2.0852421 -2.0852421) to (2.0852421 2.0852421 2.0852421) with tilt (0 0 0) triclinic box = (-2.0852421 -2.0852421 -2.0852421) to (2.0852421 2.0852421 2.0852421) with tilt (0 0 0) triclinic box = (-2.0852421 -2.0852421 -2.0852421) to (2.0852421 2.0852421 2.0852421) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31284228 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001057852 estimated relative force accuracy = 3.1856898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0243613e-06 -7.0673062 -32463.547 -32463.547 -32463.547 0.00034788363 0.00034788347 0.00034788382 -162.97595 -32039.03 -32039.03 -32039.03 0.00034333445 0.00034333429 0.00034333463 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0857632 -2.0852421 -2.0852421) to (2.0857632 2.0852421 2.0852421) with tilt (0 0 0) triclinic box = (-2.0857632 -2.0857632 -2.0852421) to (2.0857632 2.0857632 2.0852421) with tilt (0 0 0) triclinic box = (-2.0857632 -2.0857632 -2.0857632) to (2.0857632 2.0857632 2.0857632) with tilt (0 0 0) triclinic box = (-2.0857632 -2.0857632 -2.0857632) to (2.0857632 2.0857632 2.0857632) with tilt (0 0 0) triclinic box = (-2.0857632 -2.0857632 -2.0857632) to (2.0857632 2.0857632 2.0857632) with tilt (0 0 0) triclinic box = (-2.0857632 -2.0857632 -2.0857632) to (2.0857632 2.0857632 2.0857632) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31283093 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010581173 estimated relative force accuracy = 3.1864887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0038636e-06 -7.0671664 -33868.719 -33868.719 -33868.719 -0.0046805681 -0.0046805684 -0.0046805681 -162.97273 -33425.827 -33425.827 -33425.827 -0.0046193615 -0.0046193618 -0.0046193615 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0862842 -2.0857632 -2.0857632) to (2.0862842 2.0857632 2.0857632) with tilt (0 0 0) triclinic box = (-2.0862842 -2.0862842 -2.0857632) to (2.0862842 2.0862842 2.0857632) with tilt (0 0 0) triclinic box = (-2.0862842 -2.0862842 -2.0862842) to (2.0862842 2.0862842 2.0862842) with tilt (0 0 0) triclinic box = (-2.0862842 -2.0862842 -2.0862842) to (2.0862842 2.0862842 2.0862842) with tilt (0 0 0) triclinic box = (-2.0862842 -2.0862842 -2.0862842) to (2.0862842 2.0862842 2.0862842) with tilt (0 0 0) triclinic box = (-2.0862842 -2.0862842 -2.0862842) to (2.0862842 2.0862842 2.0862842) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31281959 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010583832 estimated relative force accuracy = 3.1872895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0643154e-06 -7.0670222 -35266.295 -35266.295 -35266.295 -0.0057867297 -0.0057867296 -0.0057867301 -162.9694 -34805.127 -34805.127 -34805.127 -0.0057110582 -0.0057110581 -0.0057110586 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0868052 -2.0862842 -2.0862842) to (2.0868052 2.0862842 2.0862842) with tilt (0 0 0) triclinic box = (-2.0868052 -2.0868052 -2.0862842) to (2.0868052 2.0868052 2.0862842) with tilt (0 0 0) triclinic box = (-2.0868052 -2.0868052 -2.0868052) to (2.0868052 2.0868052 2.0868052) with tilt (0 0 0) triclinic box = (-2.0868052 -2.0868052 -2.0868052) to (2.0868052 2.0868052 2.0868052) with tilt (0 0 0) triclinic box = (-2.0868052 -2.0868052 -2.0868052) to (2.0868052 2.0868052 2.0868052) with tilt (0 0 0) triclinic box = (-2.0868052 -2.0868052 -2.0868052) to (2.0868052 2.0868052 2.0868052) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31280824 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010586497 estimated relative force accuracy = 3.1880921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0590364e-06 -7.066866 -36655.516 -36655.516 -36655.516 -0.0057775771 -0.005777577 -0.0057775771 -162.9658 -36176.181 -36176.181 -36176.181 -0.0057020252 -0.0057020252 -0.0057020252 Loop time of 4.2e-07 on 1 procs for 0 steps with 8 atoms 238.1% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.2e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0873263 -2.0868052 -2.0868052) to (2.0873263 2.0868052 2.0868052) with tilt (0 0 0) triclinic box = (-2.0873263 -2.0873263 -2.0868052) to (2.0873263 2.0873263 2.0868052) with tilt (0 0 0) triclinic box = (-2.0873263 -2.0873263 -2.0873263) to (2.0873263 2.0873263 2.0873263) with tilt (0 0 0) triclinic box = (-2.0873263 -2.0873263 -2.0873263) to (2.0873263 2.0873263 2.0873263) with tilt (0 0 0) triclinic box = (-2.0873263 -2.0873263 -2.0873263) to (2.0873263 2.0873263 2.0873263) with tilt (0 0 0) triclinic box = (-2.0873263 -2.0873263 -2.0873263) to (2.0873263 2.0873263 2.0873263) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31279689 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010589168 estimated relative force accuracy = 3.1888966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.9055543e-07 -7.0667083 -38038.169 -38038.169 -38038.169 0.0027493798 0.00274938 0.0027493794 -162.96217 -37540.754 -37540.754 -37540.754 0.0027134269 0.0027134271 0.0027134265 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0878474 -2.0873263 -2.0873263) to (2.0878474 2.0873263 2.0873263) with tilt (0 0 0) triclinic box = (-2.0878474 -2.0878474 -2.0873263) to (2.0878474 2.0878474 2.0873263) with tilt (0 0 0) triclinic box = (-2.0878474 -2.0878474 -2.0878474) to (2.0878474 2.0878474 2.0878474) with tilt (0 0 0) triclinic box = (-2.0878474 -2.0878474 -2.0878474) to (2.0878474 2.0878474 2.0878474) with tilt (0 0 0) triclinic box = (-2.0878474 -2.0878474 -2.0878474) to (2.0878474 2.0878474 2.0878474) with tilt (0 0 0) triclinic box = (-2.0878474 -2.0878474 -2.0878474) to (2.0878474 2.0878474 2.0878474) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31278555 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010591846 estimated relative force accuracy = 3.1897029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.5035929e-07 -7.0665504 -39414.315 -39414.315 -39414.315 -0.0017274769 -0.0017274771 -0.0017274771 -162.95853 -38898.905 -38898.905 -38898.905 -0.0017048872 -0.0017048873 -0.0017048874 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0883684 -2.0878474 -2.0878474) to (2.0883684 2.0878474 2.0878474) with tilt (0 0 0) triclinic box = (-2.0883684 -2.0883684 -2.0878474) to (2.0883684 2.0883684 2.0878474) with tilt (0 0 0) triclinic box = (-2.0883684 -2.0883684 -2.0883684) to (2.0883684 2.0883684 2.0883684) with tilt (0 0 0) triclinic box = (-2.0883684 -2.0883684 -2.0883684) to (2.0883684 2.0883684 2.0883684) with tilt (0 0 0) triclinic box = (-2.0883684 -2.0883684 -2.0883684) to (2.0883684 2.0883684 2.0883684) with tilt (0 0 0) triclinic box = (-2.0883684 -2.0883684 -2.0883684) to (2.0883684 2.0883684 2.0883684) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.3127742 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001059453 estimated relative force accuracy = 3.1905111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.7880195e-07 -7.0663732 -40780.231 -40780.231 -40780.231 0.003088432 0.003088432 0.0030884317 -162.95444 -40246.959 -40246.959 -40246.959 0.0030480454 0.0030480454 0.0030480452 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 atoms 216.9% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0888895 -2.0883684 -2.0883684) to (2.0888895 2.0883684 2.0883684) with tilt (0 0 0) triclinic box = (-2.0888895 -2.0888895 -2.0883684) to (2.0888895 2.0888895 2.0883684) with tilt (0 0 0) triclinic box = (-2.0888895 -2.0888895 -2.0888895) to (2.0888895 2.0888895 2.0888895) with tilt (0 0 0) triclinic box = (-2.0888895 -2.0888895 -2.0888895) to (2.0888895 2.0888895 2.0888895) with tilt (0 0 0) triclinic box = (-2.0888895 -2.0888895 -2.0888895) to (2.0888895 2.0888895 2.0888895) with tilt (0 0 0) triclinic box = (-2.0888895 -2.0888895 -2.0888895) to (2.0888895 2.0888895 2.0888895) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30727586 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00015104902 estimated relative force accuracy = 4.5487963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.3538717e-07 -7.0661966 -42142.327 -42142.327 -42142.327 -0.0018169786 -0.0018169783 -0.0018169786 -162.95037 -41591.243 -41591.243 -41591.243 -0.0017932185 -0.0017932182 -0.0017932185 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0894105 -2.0888895 -2.0888895) to (2.0894105 2.0888895 2.0888895) with tilt (0 0 0) triclinic box = (-2.0894105 -2.0894105 -2.0888895) to (2.0894105 2.0894105 2.0888895) with tilt (0 0 0) triclinic box = (-2.0894105 -2.0894105 -2.0894105) to (2.0894105 2.0894105 2.0894105) with tilt (0 0 0) triclinic box = (-2.0894105 -2.0894105 -2.0894105) to (2.0894105 2.0894105 2.0894105) with tilt (0 0 0) triclinic box = (-2.0894105 -2.0894105 -2.0894105) to (2.0894105 2.0894105 2.0894105) with tilt (0 0 0) triclinic box = (-2.0894105 -2.0894105 -2.0894105) to (2.0894105 2.0894105 2.0894105) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31275152 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010599915 estimated relative force accuracy = 3.192133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.6959493e-07 -7.0659335 -43459.131 -43459.131 -43459.131 0.0038215686 0.0038215686 0.0038215692 -162.9443 -42890.827 -42890.827 -42890.827 0.003771595 0.0037715949 0.0037715955 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0899316 -2.0894105 -2.0894105) to (2.0899316 2.0894105 2.0894105) with tilt (0 0 0) triclinic box = (-2.0899316 -2.0899316 -2.0894105) to (2.0899316 2.0899316 2.0894105) with tilt (0 0 0) triclinic box = (-2.0899316 -2.0899316 -2.0899316) to (2.0899316 2.0899316 2.0899316) with tilt (0 0 0) triclinic box = (-2.0899316 -2.0899316 -2.0899316) to (2.0899316 2.0899316 2.0899316) with tilt (0 0 0) triclinic box = (-2.0899316 -2.0899316 -2.0899316) to (2.0899316 2.0899316 2.0899316) with tilt (0 0 0) triclinic box = (-2.0899316 -2.0899316 -2.0899316) to (2.0899316 2.0899316 2.0899316) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31274018 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010602617 estimated relative force accuracy = 3.1929467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0303759e-06 -7.065744 -44804.037 -44804.037 -44804.037 -0.0055631078 -0.0055631078 -0.0055631075 -162.93993 -44218.147 -44218.147 -44218.147 -0.0054903605 -0.0054903605 -0.0054903602 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0904526 -2.0899316 -2.0899316) to (2.0904526 2.0899316 2.0899316) with tilt (0 0 0) triclinic box = (-2.0904526 -2.0904526 -2.0899316) to (2.0904526 2.0904526 2.0899316) with tilt (0 0 0) triclinic box = (-2.0904526 -2.0904526 -2.0904526) to (2.0904526 2.0904526 2.0904526) with tilt (0 0 0) triclinic box = (-2.0904526 -2.0904526 -2.0904526) to (2.0904526 2.0904526 2.0904526) with tilt (0 0 0) triclinic box = (-2.0904526 -2.0904526 -2.0904526) to (2.0904526 2.0904526 2.0904526) with tilt (0 0 0) triclinic box = (-2.0904526 -2.0904526 -2.0904526) to (2.0904526 2.0904526 2.0904526) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31272884 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010605325 estimated relative force accuracy = 3.1937622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0247273e-06 -7.0655488 -46142.337 -46142.337 -46142.337 -0.0056053996 -0.0056053996 -0.0056053995 -162.93543 -45538.946 -45538.946 -45538.946 -0.0055320993 -0.0055320993 -0.0055320992 Loop time of 4.21e-07 on 1 procs for 0 steps with 8 atoms 237.5% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.21e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0909737 -2.0904526 -2.0904526) to (2.0909737 2.0904526 2.0904526) with tilt (0 0 0) triclinic box = (-2.0909737 -2.0909737 -2.0904526) to (2.0909737 2.0909737 2.0904526) with tilt (0 0 0) triclinic box = (-2.0909737 -2.0909737 -2.0909737) to (2.0909737 2.0909737 2.0909737) with tilt (0 0 0) triclinic box = (-2.0909737 -2.0909737 -2.0909737) to (2.0909737 2.0909737 2.0909737) with tilt (0 0 0) triclinic box = (-2.0909737 -2.0909737 -2.0909737) to (2.0909737 2.0909737 2.0909737) with tilt (0 0 0) triclinic box = (-2.0909737 -2.0909737 -2.0909737) to (2.0909737 2.0909737 2.0909737) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.3127175 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010608039 estimated relative force accuracy = 3.1945796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.5522586e-07 -7.0653512 -47473.588 -47473.588 -47473.588 0.0036902485 0.0036902484 0.0036902482 -162.93087 -46852.789 -46852.789 -46852.789 0.0036419921 0.003641992 0.0036419918 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0914947 -2.0909737 -2.0909737) to (2.0914947 2.0909737 2.0909737) with tilt (0 0 0) triclinic box = (-2.0914947 -2.0914947 -2.0909737) to (2.0914947 2.0914947 2.0909737) with tilt (0 0 0) triclinic box = (-2.0914947 -2.0914947 -2.0914947) to (2.0914947 2.0914947 2.0914947) with tilt (0 0 0) triclinic box = (-2.0914947 -2.0914947 -2.0914947) to (2.0914947 2.0914947 2.0914947) with tilt (0 0 0) triclinic box = (-2.0914947 -2.0914947 -2.0914947) to (2.0914947 2.0914947 2.0914947) with tilt (0 0 0) triclinic box = (-2.0914947 -2.0914947 -2.0914947) to (2.0914947 2.0914947 2.0914947) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31270616 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001061076 estimated relative force accuracy = 3.1953988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.7353096e-07 -7.0651467 -48797.466 -48797.466 -48797.466 -0.0012256051 -0.0012256052 -0.001225605 -162.92615 -48159.354 -48159.354 -48159.354 -0.0012095782 -0.0012095783 -0.0012095781 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0920157 -2.0914947 -2.0914947) to (2.0920157 2.0914947 2.0914947) with tilt (0 0 0) triclinic box = (-2.0920157 -2.0920157 -2.0914947) to (2.0920157 2.0920157 2.0914947) with tilt (0 0 0) triclinic box = (-2.0920157 -2.0920157 -2.0920157) to (2.0920157 2.0920157 2.0920157) with tilt (0 0 0) triclinic box = (-2.0920157 -2.0920157 -2.0920157) to (2.0920157 2.0920157 2.0920157) with tilt (0 0 0) triclinic box = (-2.0920157 -2.0920157 -2.0920157) to (2.0920157 2.0920157 2.0920157) with tilt (0 0 0) triclinic box = (-2.0920157 -2.0920157 -2.0920157) to (2.0920157 2.0920157 2.0920157) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31269483 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010613486 estimated relative force accuracy = 3.1962198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.4401243e-07 -7.0649349 -50113.925 -50113.925 -50113.925 0.0050864412 0.0050864415 0.0050864414 -162.92127 -49458.598 -49458.598 -49458.598 0.0050199272 0.0050199275 0.0050199274 Loop time of 4.5e-07 on 1 procs for 0 steps with 8 atoms 222.2% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.5e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0925368 -2.0920157 -2.0920157) to (2.0925368 2.0920157 2.0920157) with tilt (0 0 0) triclinic box = (-2.0925368 -2.0925368 -2.0920157) to (2.0925368 2.0925368 2.0920157) with tilt (0 0 0) triclinic box = (-2.0925368 -2.0925368 -2.0925368) to (2.0925368 2.0925368 2.0925368) with tilt (0 0 0) triclinic box = (-2.0925368 -2.0925368 -2.0925368) to (2.0925368 2.0925368 2.0925368) with tilt (0 0 0) triclinic box = (-2.0925368 -2.0925368 -2.0925368) to (2.0925368 2.0925368 2.0925368) with tilt (0 0 0) triclinic box = (-2.0925368 -2.0925368 -2.0925368) to (2.0925368 2.0925368 2.0925368) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31268349 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010616219 estimated relative force accuracy = 3.1970427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.5199008e-07 -7.0647168 -51423.23 -51423.23 -51423.23 0.00034829573 0.00034829546 0.00034829583 -162.91624 -50750.782 -50750.782 -50750.782 0.00034374116 0.0003437409 0.00034374126 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0930579 -2.0925368 -2.0925368) to (2.0930579 2.0925368 2.0925368) with tilt (0 0 0) triclinic box = (-2.0930579 -2.0930579 -2.0925368) to (2.0930579 2.0930579 2.0925368) with tilt (0 0 0) triclinic box = (-2.0930579 -2.0930579 -2.0930579) to (2.0930579 2.0930579 2.0930579) with tilt (0 0 0) triclinic box = (-2.0930579 -2.0930579 -2.0930579) to (2.0930579 2.0930579 2.0930579) with tilt (0 0 0) triclinic box = (-2.0930579 -2.0930579 -2.0930579) to (2.0930579 2.0930579 2.0930579) with tilt (0 0 0) triclinic box = (-2.0930579 -2.0930579 -2.0930579) to (2.0930579 2.0930579 2.0930579) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31267216 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010618957 estimated relative force accuracy = 3.1978675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 8.9017308e-07 -7.0644911 -52724.914 -52724.914 -52724.914 0.0001968639 0.00019686403 0.00019686376 -162.91104 -52035.444 -52035.444 -52035.444 0.00019428956 0.00019428969 0.00019428942 Loop time of 4.51e-07 on 1 procs for 0 steps with 8 atoms 221.7% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.51e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0935789 -2.0930579 -2.0930579) to (2.0935789 2.0930579 2.0930579) with tilt (0 0 0) triclinic box = (-2.0935789 -2.0935789 -2.0930579) to (2.0935789 2.0935789 2.0930579) with tilt (0 0 0) triclinic box = (-2.0935789 -2.0935789 -2.0935789) to (2.0935789 2.0935789 2.0935789) with tilt (0 0 0) triclinic box = (-2.0935789 -2.0935789 -2.0935789) to (2.0935789 2.0935789 2.0935789) with tilt (0 0 0) triclinic box = (-2.0935789 -2.0935789 -2.0935789) to (2.0935789 2.0935789 2.0935789) with tilt (0 0 0) triclinic box = (-2.0935789 -2.0935789 -2.0935789) to (2.0935789 2.0935789 2.0935789) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31266083 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010621702 estimated relative force accuracy = 3.198694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0480337e-06 -7.0642678 -54021.012 -54021.012 -54021.012 0.0054912208 0.0054912206 0.0054912212 -162.90589 -53314.594 -53314.594 -53314.594 0.0054194136 0.0054194134 0.005419414 Loop time of 4.41e-07 on 1 procs for 0 steps with 8 atoms 226.8% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.41e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0940999 -2.0935789 -2.0935789) to (2.0940999 2.0935789 2.0935789) with tilt (0 0 0) triclinic box = (-2.0940999 -2.0940999 -2.0935789) to (2.0940999 2.0940999 2.0935789) with tilt (0 0 0) triclinic box = (-2.0940999 -2.0940999 -2.0940999) to (2.0940999 2.0940999 2.0940999) with tilt (0 0 0) triclinic box = (-2.0940999 -2.0940999 -2.0940999) to (2.0940999 2.0940999 2.0940999) with tilt (0 0 0) triclinic box = (-2.0940999 -2.0940999 -2.0940999) to (2.0940999 2.0940999 2.0940999) with tilt (0 0 0) triclinic box = (-2.0940999 -2.0940999 -2.0940999) to (2.0940999 2.0940999 2.0940999) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31264949 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.00010624453 estimated relative force accuracy = 3.1995224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0373139e-06 -7.0640312 -55308.937 -55308.937 -55308.937 0.0058114287 0.0058114287 0.0058114288 -162.90043 -54585.677 -54585.677 -54585.677 0.0057354342 0.0057354342 0.0057354343 Loop time of 4.61e-07 on 1 procs for 0 steps with 8 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.61e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.094621 -2.0940999 -2.0940999) to (2.094621 2.0940999 2.0940999) with tilt (0 0 0) triclinic box = (-2.094621 -2.094621 -2.0940999) to (2.094621 2.094621 2.0940999) with tilt (0 0 0) triclinic box = (-2.094621 -2.094621 -2.094621) to (2.094621 2.094621 2.094621) with tilt (0 0 0) triclinic box = (-2.094621 -2.094621 -2.094621) to (2.094621 2.094621 2.094621) with tilt (0 0 0) triclinic box = (-2.094621 -2.094621 -2.094621) to (2.094621 2.094621 2.094621) with tilt (0 0 0) triclinic box = (-2.094621 -2.094621 -2.094621) to (2.094621 2.094621 2.094621) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.31263816 grid = 9 9 9 stencil order = 5 estimated absolute RMS force accuracy = 0.0001062721 estimated relative force accuracy = 3.2003527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 5832 729 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.0439832e-06 -7.0637886 -56589.348 -56589.348 -56589.348 -0.0079637377 -0.0079637379 -0.0079637375 -162.89484 -55849.344 -55849.344 -55849.344 -0.007859598 -0.0078595982 -0.0078595979 Loop time of 4.71e-07 on 1 procs for 0 steps with 8 atoms 212.3% 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 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 4.71e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4944 ave 4944 max 4944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4944 Ave neighs/atom = 618 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 424.08390255979145422 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.073779 -2.094621 -2.094621) to (2.073779 2.094621 2.094621) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.094621) to (2.073779 2.073779 2.094621) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) triclinic box = (-2.073779 -2.073779 -2.073779) to (2.073779 2.073779 2.073779) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30762983 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014892271 estimated relative force accuracy = 4.4847633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.842 | 7.842 | 7.842 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -7.0688247 429.70301 429.70301 429.70301 -0.0036921421 -0.0036921422 -0.0036921421 -163.01097 424.0839 424.0839 424.0839 -0.003643861 -0.003643861 -0.003643861 4 0 -7.0688254 -0.014392302 -0.014392301 -0.014392302 0.0027346168 0.002734617 0.0027346171 -163.01099 -0.014204098 -0.014204096 -0.014204098 0.0026988569 0.0026988572 0.0026988573 Loop time of 0.00317234 on 1 procs for 4 steps with 8 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -163.010972260885 -163.010987294787 -163.010987294787 Force two-norm initial, final = 0.76430325 2.6060818e-05 Force max component initial, final = 0.44127069 1.478176e-05 Final line search alpha, max atom move = 0.5 7.3908802e-06 Iterations, force evaluations = 4 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00096395 | 0.00096395 | 0.00096395 | 0.0 | 30.39 Bond | 1.942e-06 | 1.942e-06 | 1.942e-06 | 0.0 | 0.06 Kspace | 0.00076724 | 0.00076724 | 0.00076724 | 0.0 | 24.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011807 | 0.00011807 | 0.00011807 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.354e-06 | 1.354e-06 | 1.354e-06 | 0.0 | 0.04 Other | | 0.00132 | | | 41.60 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30762651 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014894231 estimated relative force accuracy = 4.4853533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 4 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 4 1.1661128e-06 -7.0688254 -0.01620529 -0.016205289 -0.01620529 0.0027345192 0.0027345194 0.002734519 -163.01099 -0.015993378 -0.015993377 -0.015993378 0.0026987607 0.0026987609 0.0026987604 5 1.1656047e-06 -7.0688254 -0.01620529 -0.016205289 -0.01620529 0.0027345192 0.0027345192 0.002734519 -163.01099 -0.015993378 -0.015993377 -0.015993378 0.0026987606 0.0026987607 0.0026987604 Loop time of 0.000582724 on 1 procs for 1 steps with 8 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -163.010987317741 -163.010987317741 -163.010987317741 Force two-norm initial, final = 0.0001026563 0.00010262057 Force max component initial, final = 2.68912e-05 2.6879484e-05 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00028771 | 0.00028771 | 0.00028771 | 0.0 | 49.37 Bond | 7.5e-07 | 7.5e-07 | 7.5e-07 | 0.0 | 0.13 Kspace | 0.00023086 | 0.00023086 | 0.00023086 | 0.0 | 39.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5769e-05 | 3.5769e-05 | 3.5769e-05 | 0.0 | 6.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.763e-05 | | | 4.74 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5232 ave 5232 max 5232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5232 Ave neighs/atom = 654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (4.14784076348493, 0.0, 0.0) Angstrom Relaxed b = (4.10424678059281e-09, 4.14784076348493, 0.0) Angstrom Relaxed c = (4.10424679002698e-09, 4.10424645355172e-09, 4.14784076348493) Angstrom Energy per atom = -7.06882539098482 eV/atom ====================================== 4.14784076348493 4.14784076348493 4.14784076348493 4.10424678059281e-09 4.10424679002698e-09 4.10424645355172e-09 -7.06882539098482 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30762651 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00014894231 estimated relative force accuracy = 4.4853533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 4913 512 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0