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 = (-2.025 -2.025 -2.025) to (2.025 2.025 2.025) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 4 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 = (-2.025 -2.025 -2.025) to (2.025 2.025 2.025) with tilt (0 0 0) 0 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 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 =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-2.014875 -2.025 -2.025) to (2.014875 2.025 2.025) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.025) to (2.014875 2.014875 2.025) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) 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) Generated 0 of 0 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, 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) = 6.007 | 6.007 | 6.007 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 1.7813216e-16 -1.483786 -7114.5169 -7114.5169 -7114.5169 -5.1289304e-12 3.1702331e-12 5.3006296e-12 -34.216919 -7021.4823 -7021.4823 -7021.4823 -5.0618607e-12 3.1287768e-12 5.2313147e-12 Loop time of 1.823e-06 on 1 procs for 0 steps with 4 atoms 54.9% 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 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 | | 1.823e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0153812 -2.014875 -2.014875) to (2.0153812 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.0153812 -2.0153812 -2.014875) to (2.0153812 2.0153812 2.014875) with tilt (0 0 0) triclinic box = (-2.0153812 -2.0153812 -2.0153812) to (2.0153812 2.0153812 2.0153812) with tilt (0 0 0) triclinic box = (-2.0153812 -2.0153812 -2.0153812) to (2.0153812 2.0153812 2.0153812) with tilt (0 0 0) triclinic box = (-2.0153812 -2.0153812 -2.0153812) to (2.0153812 2.0153812 2.0153812) with tilt (0 0 0) triclinic box = (-2.0153812 -2.0153812 -2.0153812) to (2.0153812 2.0153812 2.0153812) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 3.4085829e-15 -1.483728 -7950.5831 -7950.5831 -7950.5831 6.3959557e-11 6.0348299e-11 2.3685791e-12 -34.215581 -7846.6155 -7846.6155 -7846.6155 6.3123175e-11 5.955914e-11 2.3376058e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0158875 -2.0153812 -2.0153812) to (2.0158875 2.0153812 2.0153812) with tilt (0 0 0) triclinic box = (-2.0158875 -2.0158875 -2.0153812) to (2.0158875 2.0158875 2.0153812) with tilt (0 0 0) triclinic box = (-2.0158875 -2.0158875 -2.0158875) to (2.0158875 2.0158875 2.0158875) with tilt (0 0 0) triclinic box = (-2.0158875 -2.0158875 -2.0158875) to (2.0158875 2.0158875 2.0158875) with tilt (0 0 0) triclinic box = (-2.0158875 -2.0158875 -2.0158875) to (2.0158875 2.0158875 2.0158875) with tilt (0 0 0) triclinic box = (-2.0158875 -2.0158875 -2.0158875) to (2.0158875 2.0158875 2.0158875) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 1.0283521e-14 -1.4836636 -8781.3479 -8781.3479 -8781.3479 -1.1277424e-10 -1.3801624e-10 2.6883445e-11 -34.214095 -8666.5166 -8666.5166 -8666.5166 -1.1129952e-10 -1.3621144e-10 2.6531898e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0163937 -2.0158875 -2.0158875) to (2.0163937 2.0158875 2.0158875) with tilt (0 0 0) triclinic box = (-2.0163937 -2.0163937 -2.0158875) to (2.0163937 2.0163937 2.0158875) with tilt (0 0 0) triclinic box = (-2.0163937 -2.0163937 -2.0163937) to (2.0163937 2.0163937 2.0163937) with tilt (0 0 0) triclinic box = (-2.0163937 -2.0163937 -2.0163937) to (2.0163937 2.0163937 2.0163937) with tilt (0 0 0) triclinic box = (-2.0163937 -2.0163937 -2.0163937) to (2.0163937 2.0163937 2.0163937) with tilt (0 0 0) triclinic box = (-2.0163937 -2.0163937 -2.0163937) to (2.0163937 2.0163937 2.0163937) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 1.4250573e-14 -1.4835927 -9606.8388 -9606.8388 -9606.8388 -4.9511434e-11 -6.3125784e-11 3.5254679e-12 -34.212461 -9481.2127 -9481.2127 -9481.2127 -4.8863987e-11 -6.2300304e-11 3.4793663e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0169 -2.0163937 -2.0163937) to (2.0169 2.0163937 2.0163937) with tilt (0 0 0) triclinic box = (-2.0169 -2.0169 -2.0163937) to (2.0169 2.0169 2.0163937) with tilt (0 0 0) triclinic box = (-2.0169 -2.0169 -2.0169) to (2.0169 2.0169 2.0169) with tilt (0 0 0) triclinic box = (-2.0169 -2.0169 -2.0169) to (2.0169 2.0169 2.0169) with tilt (0 0 0) triclinic box = (-2.0169 -2.0169 -2.0169) to (2.0169 2.0169 2.0169) with tilt (0 0 0) triclinic box = (-2.0169 -2.0169 -2.0169) to (2.0169 2.0169 2.0169) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 1.3846165e-14 -1.4835155 -10427.083 -10427.083 -10427.083 -3.9989583e-11 -4.2380804e-11 1.246068e-11 -34.21068 -10290.731 -10290.731 -10290.731 -3.946665e-11 -4.1826602e-11 1.2297735e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% 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 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 | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0174063 -2.0169 -2.0169) to (2.0174063 2.0169 2.0169) with tilt (0 0 0) triclinic box = (-2.0174063 -2.0174063 -2.0169) to (2.0174063 2.0174063 2.0169) with tilt (0 0 0) triclinic box = (-2.0174063 -2.0174063 -2.0174063) to (2.0174063 2.0174063 2.0174063) with tilt (0 0 0) triclinic box = (-2.0174063 -2.0174063 -2.0174063) to (2.0174063 2.0174063 2.0174063) with tilt (0 0 0) triclinic box = (-2.0174063 -2.0174063 -2.0174063) to (2.0174063 2.0174063 2.0174063) with tilt (0 0 0) triclinic box = (-2.0174063 -2.0174063 -2.0174063) to (2.0174063 2.0174063 2.0174063) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 1.5791175e-14 -1.4834319 -11242.108 -11242.108 -11242.108 -6.4488872e-11 -7.7169357e-11 2.0942077e-11 -34.208753 -11095.098 -11095.098 -11095.098 -6.3645568e-11 -7.6160234e-11 2.0668223e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0179125 -2.0174063 -2.0174063) to (2.0179125 2.0174063 2.0174063) with tilt (0 0 0) triclinic box = (-2.0179125 -2.0179125 -2.0174063) to (2.0179125 2.0179125 2.0174063) with tilt (0 0 0) triclinic box = (-2.0179125 -2.0179125 -2.0179125) to (2.0179125 2.0179125 2.0179125) with tilt (0 0 0) triclinic box = (-2.0179125 -2.0179125 -2.0179125) to (2.0179125 2.0179125 2.0179125) with tilt (0 0 0) triclinic box = (-2.0179125 -2.0179125 -2.0179125) to (2.0179125 2.0179125 2.0179125) with tilt (0 0 0) triclinic box = (-2.0179125 -2.0179125 -2.0179125) to (2.0179125 2.0179125 2.0179125) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 1.2190017e-14 -1.483342 -12051.94 -12051.94 -12051.94 -4.7893113e-11 -2.1836079e-11 -2.475644e-11 -34.20668 -11894.34 -11894.34 -11894.34 -4.7266828e-11 -2.1550535e-11 -2.4432706e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0184187 -2.0179125 -2.0179125) to (2.0184187 2.0179125 2.0179125) with tilt (0 0 0) triclinic box = (-2.0184187 -2.0184187 -2.0179125) to (2.0184187 2.0184187 2.0179125) with tilt (0 0 0) triclinic box = (-2.0184187 -2.0184187 -2.0184187) to (2.0184187 2.0184187 2.0184187) with tilt (0 0 0) triclinic box = (-2.0184187 -2.0184187 -2.0184187) to (2.0184187 2.0184187 2.0184187) with tilt (0 0 0) triclinic box = (-2.0184187 -2.0184187 -2.0184187) to (2.0184187 2.0184187 2.0184187) with tilt (0 0 0) triclinic box = (-2.0184187 -2.0184187 -2.0184187) to (2.0184187 2.0184187 2.0184187) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 1.8487229e-14 -1.4832458 -12856.607 -12856.607 -12856.607 1.5810877e-10 1.4536524e-10 1.1981879e-12 -34.204462 -12688.485 -12688.485 -12688.485 1.5604123e-10 1.4346434e-10 1.1825195e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.018925 -2.0184187 -2.0184187) to (2.018925 2.0184187 2.0184187) with tilt (0 0 0) triclinic box = (-2.018925 -2.018925 -2.0184187) to (2.018925 2.018925 2.0184187) with tilt (0 0 0) triclinic box = (-2.018925 -2.018925 -2.018925) to (2.018925 2.018925 2.018925) with tilt (0 0 0) triclinic box = (-2.018925 -2.018925 -2.018925) to (2.018925 2.018925 2.018925) with tilt (0 0 0) triclinic box = (-2.018925 -2.018925 -2.018925) to (2.018925 2.018925 2.018925) with tilt (0 0 0) triclinic box = (-2.018925 -2.018925 -2.018925) to (2.018925 2.018925 2.018925) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 2.0047089e-14 -1.4831434 -13656.136 -13656.136 -13656.136 4.8347957e-11 5.1294085e-11 -6.6116226e-12 -34.2021 -13477.558 -13477.558 -13477.558 4.7715723e-11 5.0623326e-11 -6.5251641e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 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 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 | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0194312 -2.018925 -2.018925) to (2.0194312 2.018925 2.018925) with tilt (0 0 0) triclinic box = (-2.0194312 -2.0194312 -2.018925) to (2.0194312 2.0194312 2.018925) with tilt (0 0 0) triclinic box = (-2.0194312 -2.0194312 -2.0194312) to (2.0194312 2.0194312 2.0194312) with tilt (0 0 0) triclinic box = (-2.0194312 -2.0194312 -2.0194312) to (2.0194312 2.0194312 2.0194312) with tilt (0 0 0) triclinic box = (-2.0194312 -2.0194312 -2.0194312) to (2.0194312 2.0194312 2.0194312) with tilt (0 0 0) triclinic box = (-2.0194312 -2.0194312 -2.0194312) to (2.0194312 2.0194312 2.0194312) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 2.5236994e-14 -1.4830348 -14450.552 -14450.552 -14450.552 5.7113642e-11 4.2121487e-11 1.5339907e-11 -34.199595 -14261.586 -14261.586 -14261.586 5.6366783e-11 4.1570676e-11 1.5139312e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% 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 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 | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0199375 -2.0194312 -2.0194312) to (2.0199375 2.0194312 2.0194312) with tilt (0 0 0) triclinic box = (-2.0199375 -2.0199375 -2.0194312) to (2.0199375 2.0199375 2.0194312) with tilt (0 0 0) triclinic box = (-2.0199375 -2.0199375 -2.0199375) to (2.0199375 2.0199375 2.0199375) with tilt (0 0 0) triclinic box = (-2.0199375 -2.0199375 -2.0199375) to (2.0199375 2.0199375 2.0199375) with tilt (0 0 0) triclinic box = (-2.0199375 -2.0199375 -2.0199375) to (2.0199375 2.0199375 2.0199375) with tilt (0 0 0) triclinic box = (-2.0199375 -2.0199375 -2.0199375) to (2.0199375 2.0199375 2.0199375) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 3.0426898e-14 -1.48292 -15239.883 -15239.883 -15239.883 4.122584e-12 1.3612104e-11 -5.1338317e-12 -34.196947 -15040.595 -15040.595 -15040.595 4.0686741e-12 1.3434102e-11 -5.0666979e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 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 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 | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0204438 -2.0199375 -2.0199375) to (2.0204438 2.0199375 2.0199375) with tilt (0 0 0) triclinic box = (-2.0204438 -2.0204438 -2.0199375) to (2.0204438 2.0204438 2.0199375) with tilt (0 0 0) triclinic box = (-2.0204438 -2.0204438 -2.0204438) to (2.0204438 2.0204438 2.0204438) with tilt (0 0 0) triclinic box = (-2.0204438 -2.0204438 -2.0204438) to (2.0204438 2.0204438 2.0204438) with tilt (0 0 0) triclinic box = (-2.0204438 -2.0204438 -2.0204438) to (2.0204438 2.0204438 2.0204438) with tilt (0 0 0) triclinic box = (-2.0204438 -2.0204438 -2.0204438) to (2.0204438 2.0204438 2.0204438) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 3.3315528e-14 -1.482799 -16024.155 -16024.155 -16024.155 5.3073379e-11 6.3728105e-11 -1.4925054e-11 -34.194158 -15814.612 -15814.612 -15814.612 5.2379352e-11 6.289475e-11 -1.4729883e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.02095 -2.0204438 -2.0204438) to (2.02095 2.0204438 2.0204438) with tilt (0 0 0) triclinic box = (-2.02095 -2.02095 -2.0204438) to (2.02095 2.02095 2.0204438) with tilt (0 0 0) triclinic box = (-2.02095 -2.02095 -2.02095) to (2.02095 2.02095 2.02095) with tilt (0 0 0) triclinic box = (-2.02095 -2.02095 -2.02095) to (2.02095 2.02095 2.02095) with tilt (0 0 0) triclinic box = (-2.02095 -2.02095 -2.02095) to (2.02095 2.02095 2.02095) with tilt (0 0 0) triclinic box = (-2.02095 -2.02095 -2.02095) to (2.02095 2.02095 2.02095) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 3.6358218e-14 -1.482672 -16803.394 -16803.394 -16803.394 -4.5405652e-11 -6.0766191e-11 1.0379091e-11 -34.191228 -16583.661 -16583.661 -16583.661 -4.4811895e-11 -5.9971568e-11 1.0243367e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0214562 -2.02095 -2.02095) to (2.0214562 2.02095 2.02095) with tilt (0 0 0) triclinic box = (-2.0214562 -2.0214562 -2.02095) to (2.0214562 2.0214562 2.02095) with tilt (0 0 0) triclinic box = (-2.0214562 -2.0214562 -2.0214562) to (2.0214562 2.0214562 2.0214562) with tilt (0 0 0) triclinic box = (-2.0214562 -2.0214562 -2.0214562) to (2.0214562 2.0214562 2.0214562) with tilt (0 0 0) triclinic box = (-2.0214562 -2.0214562 -2.0214562) to (2.0214562 2.0214562 2.0214562) with tilt (0 0 0) triclinic box = (-2.0214562 -2.0214562 -2.0214562) to (2.0214562 2.0214562 2.0214562) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 3.907353e-14 -1.4825388 -17577.627 -17577.627 -17577.627 1.9880737e-12 1.1423364e-11 -8.1963599e-12 -34.188157 -17347.769 -17347.769 -17347.769 1.9620762e-12 1.1273984e-11 -8.0891783e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% 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 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 | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0219625 -2.0214562 -2.0214562) to (2.0219625 2.0214562 2.0214562) with tilt (0 0 0) triclinic box = (-2.0219625 -2.0219625 -2.0214562) to (2.0219625 2.0219625 2.0214562) with tilt (0 0 0) triclinic box = (-2.0219625 -2.0219625 -2.0219625) to (2.0219625 2.0219625 2.0219625) with tilt (0 0 0) triclinic box = (-2.0219625 -2.0219625 -2.0219625) to (2.0219625 2.0219625 2.0219625) with tilt (0 0 0) triclinic box = (-2.0219625 -2.0219625 -2.0219625) to (2.0219625 2.0219625 2.0219625) with tilt (0 0 0) triclinic box = (-2.0219625 -2.0219625 -2.0219625) to (2.0219625 2.0219625 2.0219625) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 4.5486287e-14 -1.4823996 -18346.879 -18346.879 -18346.879 -1.4276688e-12 -1.2563333e-11 2.5159274e-12 -34.184948 -18106.962 -18106.962 -18106.962 -1.4089995e-12 -1.2399045e-11 2.4830273e-12 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% 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 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 | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0224687 -2.0219625 -2.0219625) to (2.0224687 2.0219625 2.0219625) with tilt (0 0 0) triclinic box = (-2.0224687 -2.0224687 -2.0219625) to (2.0224687 2.0224687 2.0219625) with tilt (0 0 0) triclinic box = (-2.0224687 -2.0224687 -2.0224687) to (2.0224687 2.0224687 2.0224687) with tilt (0 0 0) triclinic box = (-2.0224687 -2.0224687 -2.0224687) to (2.0224687 2.0224687 2.0224687) with tilt (0 0 0) triclinic box = (-2.0224687 -2.0224687 -2.0224687) to (2.0224687 2.0224687 2.0224687) with tilt (0 0 0) triclinic box = (-2.0224687 -2.0224687 -2.0224687) to (2.0224687 2.0224687 2.0224687) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 4.8548235e-14 -1.4822544 -19111.176 -19111.176 -19111.176 -2.3341381e-12 -7.9531134e-12 8.7750055e-12 -34.181599 -18861.264 -18861.264 -18861.264 -2.3036152e-12 -7.8491127e-12 8.6602571e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.022975 -2.0224687 -2.0224687) to (2.022975 2.0224687 2.0224687) with tilt (0 0 0) triclinic box = (-2.022975 -2.022975 -2.0224687) to (2.022975 2.022975 2.0224687) with tilt (0 0 0) triclinic box = (-2.022975 -2.022975 -2.022975) to (2.022975 2.022975 2.022975) with tilt (0 0 0) triclinic box = (-2.022975 -2.022975 -2.022975) to (2.022975 2.022975 2.022975) with tilt (0 0 0) triclinic box = (-2.022975 -2.022975 -2.022975) to (2.022975 2.022975 2.022975) with tilt (0 0 0) triclinic box = (-2.022975 -2.022975 -2.022975) to (2.022975 2.022975 2.022975) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 5.1523523e-14 -1.4821032 -19870.544 -19870.544 -19870.544 9.8122948e-11 1.0090287e-10 -1.6152016e-11 -34.178113 -19610.702 -19610.702 -19610.702 9.683982e-11 9.958339e-11 -1.59408e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 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 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 | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0234812 -2.022975 -2.022975) to (2.0234812 2.022975 2.022975) with tilt (0 0 0) triclinic box = (-2.0234812 -2.0234812 -2.022975) to (2.0234812 2.0234812 2.022975) with tilt (0 0 0) triclinic box = (-2.0234812 -2.0234812 -2.0234812) to (2.0234812 2.0234812 2.0234812) with tilt (0 0 0) triclinic box = (-2.0234812 -2.0234812 -2.0234812) to (2.0234812 2.0234812 2.0234812) with tilt (0 0 0) triclinic box = (-2.0234812 -2.0234812 -2.0234812) to (2.0234812 2.0234812 2.0234812) with tilt (0 0 0) triclinic box = (-2.0234812 -2.0234812 -2.0234812) to (2.0234812 2.0234812 2.0234812) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 5.045473e-14 -1.4819461 -20625.009 -20625.009 -20625.009 4.9101544e-11 5.475913e-11 -6.4552311e-14 -34.174489 -20355.301 -20355.301 -20355.301 4.8459457e-11 5.404306e-11 -6.3708177e-14 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0239875 -2.0234812 -2.0234812) to (2.0239875 2.0234812 2.0234812) with tilt (0 0 0) triclinic box = (-2.0239875 -2.0239875 -2.0234812) to (2.0239875 2.0239875 2.0234812) with tilt (0 0 0) triclinic box = (-2.0239875 -2.0239875 -2.0239875) to (2.0239875 2.0239875 2.0239875) with tilt (0 0 0) triclinic box = (-2.0239875 -2.0239875 -2.0239875) to (2.0239875 2.0239875 2.0239875) with tilt (0 0 0) triclinic box = (-2.0239875 -2.0239875 -2.0239875) to (2.0239875 2.0239875 2.0239875) with tilt (0 0 0) triclinic box = (-2.0239875 -2.0239875 -2.0239875) to (2.0239875 2.0239875 2.0239875) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 5.2861922e-14 -1.481783 -21374.595 -21374.595 -21374.595 1.1120888e-10 1.1370051e-10 -4.1854844e-12 -34.170729 -21095.085 -21095.085 -21095.085 1.0975463e-10 1.1221368e-10 -4.130752e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0244937 -2.0239875 -2.0239875) to (2.0244937 2.0239875 2.0239875) with tilt (0 0 0) triclinic box = (-2.0244937 -2.0244937 -2.0239875) to (2.0244937 2.0244937 2.0239875) with tilt (0 0 0) triclinic box = (-2.0244937 -2.0244937 -2.0244937) to (2.0244937 2.0244937 2.0244937) with tilt (0 0 0) triclinic box = (-2.0244937 -2.0244937 -2.0244937) to (2.0244937 2.0244937 2.0244937) with tilt (0 0 0) triclinic box = (-2.0244937 -2.0244937 -2.0244937) to (2.0244937 2.0244937 2.0244937) with tilt (0 0 0) triclinic box = (-2.0244937 -2.0244937 -2.0244937) to (2.0244937 2.0244937 2.0244937) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 5.4229206e-14 -1.4816141 -22119.329 -22119.329 -22119.329 4.8132817e-12 1.9706517e-11 -2.0203624e-11 -34.166833 -21830.081 -21830.081 -21830.081 4.7503397e-12 1.944882e-11 -1.9939426e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 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 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 | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.025 -2.0244937 -2.0244937) to (2.025 2.0244937 2.0244937) with tilt (0 0 0) triclinic box = (-2.025 -2.025 -2.0244937) to (2.025 2.025 2.0244937) with tilt (0 0 0) triclinic box = (-2.025 -2.025 -2.025) to (2.025 2.025 2.025) with tilt (0 0 0) triclinic box = (-2.025 -2.025 -2.025) to (2.025 2.025 2.025) with tilt (0 0 0) triclinic box = (-2.025 -2.025 -2.025) to (2.025 2.025 2.025) with tilt (0 0 0) triclinic box = (-2.025 -2.025 -2.025) to (2.025 2.025 2.025) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 5.942874e-14 -1.4814393 -22859.236 -22859.236 -22859.236 -4.6201104e-11 -2.3363213e-11 -7.3904967e-12 -34.162802 -22560.312 -22560.312 -22560.312 -4.5596945e-11 -2.3057699e-11 -7.2938532e-12 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0255063 -2.025 -2.025) to (2.0255063 2.025 2.025) with tilt (0 0 0) triclinic box = (-2.0255063 -2.0255063 -2.025) to (2.0255063 2.0255063 2.025) with tilt (0 0 0) triclinic box = (-2.0255063 -2.0255063 -2.0255063) to (2.0255063 2.0255063 2.0255063) with tilt (0 0 0) triclinic box = (-2.0255063 -2.0255063 -2.0255063) to (2.0255063 2.0255063 2.0255063) with tilt (0 0 0) triclinic box = (-2.0255063 -2.0255063 -2.0255063) to (2.0255063 2.0255063 2.0255063) with tilt (0 0 0) triclinic box = (-2.0255063 -2.0255063 -2.0255063) to (2.0255063 2.0255063 2.0255063) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 6.1407451e-14 -1.4812587 -23594.34 -23594.34 -23594.34 -2.466337e-12 -1.8757976e-12 3.6893057e-13 -34.158637 -23285.803 -23285.803 -23285.803 -2.4340854e-12 -1.8512683e-12 3.6410616e-13 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% 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 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 | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0260125 -2.0255063 -2.0255063) to (2.0260125 2.0255063 2.0255063) with tilt (0 0 0) triclinic box = (-2.0260125 -2.0260125 -2.0255063) to (2.0260125 2.0260125 2.0255063) with tilt (0 0 0) triclinic box = (-2.0260125 -2.0260125 -2.0260125) to (2.0260125 2.0260125 2.0260125) with tilt (0 0 0) triclinic box = (-2.0260125 -2.0260125 -2.0260125) to (2.0260125 2.0260125 2.0260125) with tilt (0 0 0) triclinic box = (-2.0260125 -2.0260125 -2.0260125) to (2.0260125 2.0260125 2.0260125) with tilt (0 0 0) triclinic box = (-2.0260125 -2.0260125 -2.0260125) to (2.0260125 2.0260125 2.0260125) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 6.4069804e-14 -1.4810723 -24324.667 -24324.667 -24324.667 4.3441849e-11 2.917161e-11 -2.0697164e-12 -34.154338 -24006.58 -24006.58 -24006.58 4.2873771e-11 2.879014e-11 -2.0426513e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% 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 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 | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0265188 -2.0260125 -2.0260125) to (2.0265188 2.0260125 2.0260125) with tilt (0 0 0) triclinic box = (-2.0265188 -2.0265188 -2.0260125) to (2.0265188 2.0265188 2.0260125) with tilt (0 0 0) triclinic box = (-2.0265188 -2.0265188 -2.0265188) to (2.0265188 2.0265188 2.0265188) with tilt (0 0 0) triclinic box = (-2.0265188 -2.0265188 -2.0265188) to (2.0265188 2.0265188 2.0265188) with tilt (0 0 0) triclinic box = (-2.0265188 -2.0265188 -2.0265188) to (2.0265188 2.0265188 2.0265188) with tilt (0 0 0) triclinic box = (-2.0265188 -2.0265188 -2.0265188) to (2.0265188 2.0265188 2.0265188) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 6.4840106e-14 -1.4808801 -25050.242 -25050.242 -25050.242 9.4751131e-11 9.5864004e-11 5.9175786e-12 -34.149907 -24722.667 -24722.667 -24722.667 9.3512096e-11 9.4610416e-11 5.840196e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.027025 -2.0265188 -2.0265188) to (2.027025 2.0265188 2.0265188) with tilt (0 0 0) triclinic box = (-2.027025 -2.027025 -2.0265188) to (2.027025 2.027025 2.0265188) with tilt (0 0 0) triclinic box = (-2.027025 -2.027025 -2.027025) to (2.027025 2.027025 2.027025) with tilt (0 0 0) triclinic box = (-2.027025 -2.027025 -2.027025) to (2.027025 2.027025 2.027025) with tilt (0 0 0) triclinic box = (-2.027025 -2.027025 -2.027025) to (2.027025 2.027025 2.027025) with tilt (0 0 0) triclinic box = (-2.027025 -2.027025 -2.027025) to (2.027025 2.027025 2.027025) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 6.4994166e-14 -1.4806822 -25771.089 -25771.089 -25771.089 4.9971694e-11 4.8093972e-11 -1.5262211e-11 -34.145343 -25434.087 -25434.087 -25434.087 4.9318228e-11 4.746506e-11 -1.5062631e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% 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 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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0275313 -2.027025 -2.027025) to (2.0275313 2.027025 2.027025) with tilt (0 0 0) triclinic box = (-2.0275313 -2.0275313 -2.027025) to (2.0275313 2.0275313 2.027025) with tilt (0 0 0) triclinic box = (-2.0275313 -2.0275313 -2.0275313) to (2.0275313 2.0275313 2.0275313) with tilt (0 0 0) triclinic box = (-2.0275313 -2.0275313 -2.0275313) to (2.0275313 2.0275313 2.0275313) with tilt (0 0 0) triclinic box = (-2.0275313 -2.0275313 -2.0275313) to (2.0275313 2.0275313 2.0275313) with tilt (0 0 0) triclinic box = (-2.0275313 -2.0275313 -2.0275313) to (2.0275313 2.0275313 2.0275313) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 6.7863538e-14 -1.4804786 -26487.233 -26487.233 -26487.233 1.7218276e-10 1.600839e-10 1.5936728e-11 -34.140648 -26140.866 -26140.866 -26140.866 1.6993117e-10 1.5799053e-10 1.5728328e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0280375 -2.0275313 -2.0275313) to (2.0280375 2.0275313 2.0275313) with tilt (0 0 0) triclinic box = (-2.0280375 -2.0280375 -2.0275313) to (2.0280375 2.0280375 2.0275313) with tilt (0 0 0) triclinic box = (-2.0280375 -2.0280375 -2.0280375) to (2.0280375 2.0280375 2.0280375) with tilt (0 0 0) triclinic box = (-2.0280375 -2.0280375 -2.0280375) to (2.0280375 2.0280375 2.0280375) with tilt (0 0 0) triclinic box = (-2.0280375 -2.0280375 -2.0280375) to (2.0280375 2.0280375 2.0280375) with tilt (0 0 0) triclinic box = (-2.0280375 -2.0280375 -2.0280375) to (2.0280375 2.0280375 2.0280375) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 6.7940568e-14 -1.4802693 -27198.698 -27198.698 -27198.698 4.8377901e-13 -5.6883508e-12 8.7878073e-12 -34.135822 -26843.028 -26843.028 -26843.028 4.7745276e-13 -5.6139658e-12 8.6728915e-12 Loop time of 4.3e-07 on 1 procs for 0 steps with 4 atoms 232.6% 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 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 | | 4.3e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0285437 -2.0280375 -2.0280375) to (2.0285437 2.0280375 2.0280375) with tilt (0 0 0) triclinic box = (-2.0285437 -2.0285437 -2.0280375) to (2.0285437 2.0285437 2.0280375) with tilt (0 0 0) triclinic box = (-2.0285437 -2.0285437 -2.0285437) to (2.0285437 2.0285437 2.0285437) with tilt (0 0 0) triclinic box = (-2.0285437 -2.0285437 -2.0285437) to (2.0285437 2.0285437 2.0285437) with tilt (0 0 0) triclinic box = (-2.0285437 -2.0285437 -2.0285437) to (2.0285437 2.0285437 2.0285437) with tilt (0 0 0) triclinic box = (-2.0285437 -2.0285437 -2.0285437) to (2.0285437 2.0285437 2.0285437) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 7.2716436e-14 -1.4800544 -27905.509 -27905.509 -27905.509 -3.1045368e-12 -5.4610148e-12 1.2654319e-11 -34.130867 -27540.596 -27540.596 -27540.596 -3.0639396e-12 -5.3896025e-12 1.2488842e-11 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 243.9% 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 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 | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.02905 -2.0285437 -2.0285437) to (2.02905 2.0285437 2.0285437) with tilt (0 0 0) triclinic box = (-2.02905 -2.02905 -2.0285437) to (2.02905 2.02905 2.0285437) with tilt (0 0 0) triclinic box = (-2.02905 -2.02905 -2.02905) to (2.02905 2.02905 2.02905) with tilt (0 0 0) triclinic box = (-2.02905 -2.02905 -2.02905) to (2.02905 2.02905 2.02905) with tilt (0 0 0) triclinic box = (-2.02905 -2.02905 -2.02905) to (2.02905 2.02905 2.02905) with tilt (0 0 0) triclinic box = (-2.02905 -2.02905 -2.02905) to (2.02905 2.02905 2.02905) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 7.4931052e-14 -1.4798339 -28607.69 -28607.69 -28607.69 -1.0074074e-12 -4.8042199e-12 3.4238391e-12 -34.125782 -28233.595 -28233.595 -28233.595 -9.9423377e-13 -4.7413964e-12 3.3790665e-12 Loop time of 4.51e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0295563 -2.02905 -2.02905) to (2.0295563 2.02905 2.02905) with tilt (0 0 0) triclinic box = (-2.0295563 -2.0295563 -2.02905) to (2.0295563 2.0295563 2.02905) with tilt (0 0 0) triclinic box = (-2.0295563 -2.0295563 -2.0295563) to (2.0295563 2.0295563 2.0295563) with tilt (0 0 0) triclinic box = (-2.0295563 -2.0295563 -2.0295563) to (2.0295563 2.0295563 2.0295563) with tilt (0 0 0) triclinic box = (-2.0295563 -2.0295563 -2.0295563) to (2.0295563 2.0295563 2.0295563) with tilt (0 0 0) triclinic box = (-2.0295563 -2.0295563 -2.0295563) to (2.0295563 2.0295563 2.0295563) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 7.728047e-14 -1.4796079 -29305.265 -29305.265 -29305.265 -9.4504492e-11 -9.0934379e-11 4.8566464e-12 -34.120568 -28922.048 -28922.048 -28922.048 -9.3268682e-11 -8.9745254e-11 4.7931373e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 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 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 | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0300625 -2.0295563 -2.0295563) to (2.0300625 2.0295563 2.0295563) with tilt (0 0 0) triclinic box = (-2.0300625 -2.0300625 -2.0295563) to (2.0300625 2.0300625 2.0295563) with tilt (0 0 0) triclinic box = (-2.0300625 -2.0300625 -2.0300625) to (2.0300625 2.0300625 2.0300625) with tilt (0 0 0) triclinic box = (-2.0300625 -2.0300625 -2.0300625) to (2.0300625 2.0300625 2.0300625) with tilt (0 0 0) triclinic box = (-2.0300625 -2.0300625 -2.0300625) to (2.0300625 2.0300625 2.0300625) with tilt (0 0 0) triclinic box = (-2.0300625 -2.0300625 -2.0300625) to (2.0300625 2.0300625 2.0300625) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 8.0303903e-14 -1.4793763 -29998.258 -29998.258 -29998.258 -4.9256561e-11 -4.7245305e-11 -7.7135009e-12 -34.115227 -29605.979 -29605.979 -29605.979 -4.8612446e-11 -4.6627491e-11 -7.6126335e-12 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0305688 -2.0300625 -2.0300625) to (2.0305688 2.0300625 2.0300625) with tilt (0 0 0) triclinic box = (-2.0305688 -2.0305688 -2.0300625) to (2.0305688 2.0305688 2.0300625) with tilt (0 0 0) triclinic box = (-2.0305688 -2.0305688 -2.0305688) to (2.0305688 2.0305688 2.0305688) with tilt (0 0 0) triclinic box = (-2.0305688 -2.0305688 -2.0305688) to (2.0305688 2.0305688 2.0305688) with tilt (0 0 0) triclinic box = (-2.0305688 -2.0305688 -2.0305688) to (2.0305688 2.0305688 2.0305688) with tilt (0 0 0) triclinic box = (-2.0305688 -2.0305688 -2.0305688) to (2.0305688 2.0305688 2.0305688) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 7.8570725e-14 -1.4791391 -30686.693 -30686.693 -30686.693 -9.2027613e-11 -8.3634451e-11 2.4480847e-12 -34.109759 -30285.411 -30285.411 -30285.411 -9.0824192e-11 -8.2540785e-11 2.4160718e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.031075 -2.0305688 -2.0305688) to (2.031075 2.0305688 2.0305688) with tilt (0 0 0) triclinic box = (-2.031075 -2.031075 -2.0305688) to (2.031075 2.031075 2.0305688) with tilt (0 0 0) triclinic box = (-2.031075 -2.031075 -2.031075) to (2.031075 2.031075 2.031075) with tilt (0 0 0) triclinic box = (-2.031075 -2.031075 -2.031075) to (2.031075 2.031075 2.031075) with tilt (0 0 0) triclinic box = (-2.031075 -2.031075 -2.031075) to (2.031075 2.031075 2.031075) with tilt (0 0 0) triclinic box = (-2.031075 -2.031075 -2.031075) to (2.031075 2.031075 2.031075) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 7.8861995e-14 -1.4788965 -31370.594 -31370.594 -31370.594 -8.7901224e-13 -3.5820796e-13 1.7369217e-12 -34.104164 -30960.369 -30960.369 -30960.369 -8.6751763e-13 -3.5352377e-13 1.7142084e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% 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 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 | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0315812 -2.031075 -2.031075) to (2.0315812 2.031075 2.031075) with tilt (0 0 0) triclinic box = (-2.0315812 -2.0315812 -2.031075) to (2.0315812 2.0315812 2.031075) with tilt (0 0 0) triclinic box = (-2.0315812 -2.0315812 -2.0315812) to (2.0315812 2.0315812 2.0315812) with tilt (0 0 0) triclinic box = (-2.0315812 -2.0315812 -2.0315812) to (2.0315812 2.0315812 2.0315812) with tilt (0 0 0) triclinic box = (-2.0315812 -2.0315812 -2.0315812) to (2.0315812 2.0315812 2.0315812) with tilt (0 0 0) triclinic box = (-2.0315812 -2.0315812 -2.0315812) to (2.0315812 2.0315812 2.0315812) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 8.0573508e-14 -1.4786484 -32049.984 -32049.984 -32049.984 2.1959409e-12 -3.1419619e-12 7.3216003e-13 -34.098443 -31630.875 -31630.875 -31630.875 2.1672252e-12 -3.1008753e-12 7.2258577e-13 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0320875 -2.0315812 -2.0315812) to (2.0320875 2.0315812 2.0315812) with tilt (0 0 0) triclinic box = (-2.0320875 -2.0320875 -2.0315812) to (2.0320875 2.0320875 2.0315812) with tilt (0 0 0) triclinic box = (-2.0320875 -2.0320875 -2.0320875) to (2.0320875 2.0320875 2.0320875) with tilt (0 0 0) triclinic box = (-2.0320875 -2.0320875 -2.0320875) to (2.0320875 2.0320875 2.0320875) with tilt (0 0 0) triclinic box = (-2.0320875 -2.0320875 -2.0320875) to (2.0320875 2.0320875 2.0320875) with tilt (0 0 0) triclinic box = (-2.0320875 -2.0320875 -2.0320875) to (2.0320875 2.0320875 2.0320875) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 8.4540559e-14 -1.4783949 -32724.887 -32724.887 -32724.887 3.2838136e-12 1.8091012e-11 -2.6957469e-12 -34.092598 -32296.953 -32296.953 -32296.953 3.240872e-12 1.785444e-11 -2.6604953e-12 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0325937 -2.0320875 -2.0320875) to (2.0325937 2.0320875 2.0320875) with tilt (0 0 0) triclinic box = (-2.0325937 -2.0325937 -2.0320875) to (2.0325937 2.0325937 2.0320875) with tilt (0 0 0) triclinic box = (-2.0325937 -2.0325937 -2.0325937) to (2.0325937 2.0325937 2.0325937) with tilt (0 0 0) triclinic box = (-2.0325937 -2.0325937 -2.0325937) to (2.0325937 2.0325937 2.0325937) with tilt (0 0 0) triclinic box = (-2.0325937 -2.0325937 -2.0325937) to (2.0325937 2.0325937 2.0325937) with tilt (0 0 0) triclinic box = (-2.0325937 -2.0325937 -2.0325937) to (2.0325937 2.0325937 2.0325937) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 8.5072549e-14 -1.4781361 -33395.327 -33395.327 -33395.327 1.5624168e-10 1.5083713e-10 -6.0117881e-12 -34.086628 -32958.625 -32958.625 -32958.625 1.5419855e-10 1.4886467e-10 -5.9331735e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0331 -2.0325937 -2.0325937) to (2.0331 2.0325937 2.0325937) with tilt (0 0 0) triclinic box = (-2.0331 -2.0331 -2.0325937) to (2.0331 2.0331 2.0325937) with tilt (0 0 0) triclinic box = (-2.0331 -2.0331 -2.0331) to (2.0331 2.0331 2.0331) with tilt (0 0 0) triclinic box = (-2.0331 -2.0331 -2.0331) to (2.0331 2.0331 2.0331) with tilt (0 0 0) triclinic box = (-2.0331 -2.0331 -2.0331) to (2.0331 2.0331 2.0331) with tilt (0 0 0) triclinic box = (-2.0331 -2.0331 -2.0331) to (2.0331 2.0331 2.0331) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 8.5770634e-14 -1.4778718 -34061.326 -34061.326 -34061.326 1.5229246e-12 -3.7114474e-12 7.6924253e-12 -34.080534 -33615.915 -33615.915 -33615.915 1.5030097e-12 -3.6629138e-12 7.5918335e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 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 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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0336063 -2.0331 -2.0331) to (2.0336063 2.0331 2.0331) with tilt (0 0 0) triclinic box = (-2.0336063 -2.0336063 -2.0331) to (2.0336063 2.0336063 2.0331) with tilt (0 0 0) triclinic box = (-2.0336063 -2.0336063 -2.0336063) to (2.0336063 2.0336063 2.0336063) with tilt (0 0 0) triclinic box = (-2.0336063 -2.0336063 -2.0336063) to (2.0336063 2.0336063 2.0336063) with tilt (0 0 0) triclinic box = (-2.0336063 -2.0336063 -2.0336063) to (2.0336063 2.0336063 2.0336063) with tilt (0 0 0) triclinic box = (-2.0336063 -2.0336063 -2.0336063) to (2.0336063 2.0336063 2.0336063) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 8.9143109e-14 -1.4776022 -34722.907 -34722.907 -34722.907 9.1203857e-11 8.3153831e-11 7.6866818e-12 -34.074317 -34268.845 -34268.845 -34268.845 9.0011209e-11 8.206645e-11 7.5861651e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 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 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 | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0341125 -2.0336063 -2.0336063) to (2.0341125 2.0336063 2.0336063) with tilt (0 0 0) triclinic box = (-2.0341125 -2.0341125 -2.0336063) to (2.0341125 2.0341125 2.0336063) with tilt (0 0 0) triclinic box = (-2.0341125 -2.0341125 -2.0341125) to (2.0341125 2.0341125 2.0341125) with tilt (0 0 0) triclinic box = (-2.0341125 -2.0341125 -2.0341125) to (2.0341125 2.0341125 2.0341125) with tilt (0 0 0) triclinic box = (-2.0341125 -2.0341125 -2.0341125) to (2.0341125 2.0341125 2.0341125) with tilt (0 0 0) triclinic box = (-2.0341125 -2.0341125 -2.0341125) to (2.0341125 2.0341125 2.0341125) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 9.2397632e-14 -1.4773273 -35380.095 -35380.095 -35380.095 -3.7074977e-12 -1.1144467e-11 -1.7801675e-12 -34.067978 -34917.439 -34917.439 -34917.439 -3.6590158e-12 -1.0998734e-11 -1.7568887e-12 Loop time of 4.61e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.0346187 -2.0341125 -2.0341125) to (2.0346187 2.0341125 2.0341125) with tilt (0 0 0) triclinic box = (-2.0346187 -2.0346187 -2.0341125) to (2.0346187 2.0346187 2.0341125) with tilt (0 0 0) triclinic box = (-2.0346187 -2.0346187 -2.0346187) to (2.0346187 2.0346187 2.0346187) with tilt (0 0 0) triclinic box = (-2.0346187 -2.0346187 -2.0346187) to (2.0346187 2.0346187 2.0346187) with tilt (0 0 0) triclinic box = (-2.0346187 -2.0346187 -2.0346187) to (2.0346187 2.0346187 2.0346187) with tilt (0 0 0) triclinic box = (-2.0346187 -2.0346187 -2.0346187) to (2.0346187 2.0346187 2.0346187) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 9.5127387e-14 -1.4770472 -36032.911 -36032.911 -36032.911 -1.7372361e-12 6.0316892e-12 -2.5864266e-12 -34.061517 -35561.718 -35561.718 -35561.718 -1.7145188e-12 5.9528144e-12 -2.5526046e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 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 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 | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.035125 -2.0346187 -2.0346187) to (2.035125 2.0346187 2.0346187) with tilt (0 0 0) triclinic box = (-2.035125 -2.035125 -2.0346187) to (2.035125 2.035125 2.0346187) with tilt (0 0 0) triclinic box = (-2.035125 -2.035125 -2.035125) to (2.035125 2.035125 2.035125) with tilt (0 0 0) triclinic box = (-2.035125 -2.035125 -2.035125) to (2.035125 2.035125 2.035125) with tilt (0 0 0) triclinic box = (-2.035125 -2.035125 -2.035125) to (2.035125 2.035125 2.035125) with tilt (0 0 0) triclinic box = (-2.035125 -2.035125 -2.035125) to (2.035125 2.035125 2.035125) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 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) = 6.007 | 6.007 | 6.007 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 9.4342643e-14 -1.4767618 -36681.379 -36681.379 -36681.379 -1.0397224e-12 -1.7111516e-12 -5.9134219e-12 -34.054935 -36201.706 -36201.706 -36201.706 -1.0261263e-12 -1.6887753e-12 -5.8360936e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 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 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1348 Ave neighs/atom = 337 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 7021.4823040423225393 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.014875 -2.035125 -2.035125) to (2.014875 2.035125 2.035125) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.035125) to (2.014875 2.014875 2.035125) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) triclinic box = (-2.014875 -2.014875 -2.014875) to (2.014875 2.014875 2.014875) with tilt (0 0 0) Generated 0 of 0 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) = 7.132 | 7.132 | 7.132 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 -1.483786 -7114.5169 -7114.5169 -7114.5169 -1.0375172e-11 -2.8332028e-12 -9.2457125e-13 -34.216919 -7021.4823 -7021.4823 -7021.4823 -1.0239499e-11 -2.7961537e-12 -9.1248088e-13 22 0 -1.4840139 -4.4942638e-05 -4.4942614e-05 -4.4942634e-05 -5.0157884e-11 -2.3969703e-11 -3.3691028e-11 -34.222173 -4.4354935e-05 -4.4354912e-05 -4.4354931e-05 -4.9501983e-11 -2.3656258e-11 -3.325046e-11 Loop time of 0.0011324 on 1 procs for 22 steps with 4 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -34.2169185397384 -34.2221733966213 -34.2221733966218 Force two-norm initial, final = 11.606456 7.3014248e-08 Force max component initial, final = 6.7009906 4.2154805e-08 Final line search alpha, max atom move = 1 4.2154805e-08 Iterations, force evaluations = 22 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00054679 | 0.00054679 | 0.00054679 | 0.0 | 48.29 Bond | 3.646e-06 | 3.646e-06 | 3.646e-06 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015794 | 0.00015794 | 0.00015794 | 0.0 | 13.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.045e-06 | 2.045e-06 | 2.045e-06 | 0.0 | 0.18 Other | | 0.000422 | | | 37.26 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22 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) = 6.007 | 6.007 | 6.007 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 22 1.3830759e-13 -1.4840139 -4.494261e-05 -4.4942583e-05 -4.4942598e-05 -4.7283361e-11 -8.6799053e-12 -2.923015e-11 -34.222173 -4.4354908e-05 -4.4354881e-05 -4.4354895e-05 -4.6665049e-11 -8.5664004e-12 -2.8847915e-11 23 1.3626629e-13 -1.4840139 -4.4942468e-05 -4.4942516e-05 -4.4942538e-05 5.3668036e-11 7.9109573e-11 -4.0047826e-11 -34.222173 -4.4354767e-05 -4.4354815e-05 -4.4354836e-05 5.2966233e-11 7.8075078e-11 -3.9524131e-11 Loop time of 0.00010139 on 1 procs for 1 steps with 4 atoms 15.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -34.2221733966218 -34.2221733966218 -34.2221733966218 Force two-norm initial, final = 6.3774739e-12 6.2814122e-12 Force max component initial, final = 3.1894487e-12 3.1423752e-12 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 | 5.7307e-05 | 5.7307e-05 | 5.7307e-05 | 0.0 | 56.52 Bond | 5.91e-07 | 5.91e-07 | 5.91e-07 | 0.0 | 0.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8224e-05 | 1.8224e-05 | 1.8224e-05 | 0.0 | 17.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.527e-05 | | | 24.92 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1684 ave 1684 max 1684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1364 Ave neighs/atom = 341 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (4.02138420712258, 0.0, 0.0) Angstrom Relaxed b = (-1.58924154324706e-16, 4.02138420712258, 0.0) Angstrom Relaxed c = (-1.45438421264153e-16, -5.89125250600323e-19, 4.02138420712258) Angstrom Energy per atom = -1.48401388287522 eV/atom ====================================== 4.02138420712258 4.02138420712258 4.02138420712258 -1.58924154324706e-16 -1.45438421264153e-16 -5.89125250600323e-19 -1.48401388287522 System init for write_data ... Generated 0 of 0 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