model name: Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 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_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 # 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 = 0.020 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_039297821658_001#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 sixthpower/sixthpower 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/class2, 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 3.7070746e-16 -1.3442809 -7595.4989 -7595.4989 -7595.4989 1.9775312e-12 -6.8404589e-12 7.8643809e-12 -30.999855 -7496.1746 -7496.1746 -7496.1746 1.9516716e-12 -6.751008e-12 7.7615405e-12 Loop time of 2.585e-06 on 1 procs for 0 steps with 4 atoms 38.7% 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 | | 2.585e-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 sixthpower/sixthpower 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 2.2338736e-15 -1.3442203 -8154.9824 -8154.9824 -8154.9824 3.2257279e-11 2.3395438e-11 2.8581223e-12 -30.998457 -8048.3418 -8048.3418 -8048.3418 3.1835459e-11 2.3089502e-11 2.8207474e-12 Loop time of 9.51e-07 on 1 procs for 0 steps with 4 atoms 210.3% 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 | | 9.51e-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 = (-2.0158875 -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 sixthpower/sixthpower 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 7.6259821e-15 -1.3441554 -8711.3271 -8711.3271 -8711.3271 -9.6521441e-11 -9.7924821e-11 1.1570998e-11 -30.996959 -8597.4114 -8597.4114 -8597.4114 -9.5259256e-11 -9.6644284e-11 1.1419687e-11 Loop time of 8.72e-07 on 1 procs for 0 steps with 4 atoms 229.4% 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 | | 8.72e-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 sixthpower/sixthpower 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 1.0649414e-14 -1.3440861 -9264.5474 -9264.5474 -9264.5474 -4.0532868e-11 -1.9288082e-11 -2.5088983e-11 -30.995362 -9143.3974 -9143.3974 -9143.3974 -4.0002831e-11 -1.9035857e-11 -2.4760901e-11 Loop time of 9.62e-07 on 1 procs for 0 steps with 4 atoms 207.9% 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 | | 9.62e-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 sixthpower/sixthpower 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 1.0360551e-14 -1.3440125 -9814.6576 -9814.6576 -9814.6576 -1.2573874e-11 -8.0221379e-12 -1.52591e-12 -30.993666 -9686.3139 -9686.3139 -9686.3139 -1.2409449e-11 -7.9172346e-12 -1.5059561e-12 Loop time of 8.42e-07 on 1 procs for 0 steps with 4 atoms 118.8% 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 | | 8.42e-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 sixthpower/sixthpower 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 1.1419716e-14 -1.3439347 -10361.672 -10361.672 -10361.672 -4.2198516e-11 -4.7017445e-11 2.1873264e-11 -30.991871 -10226.175 -10226.175 -10226.175 -4.1646698e-11 -4.6402611e-11 2.1587233e-11 Loop time of 6.32e-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 | | 6.32e-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 sixthpower/sixthpower 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 8.5310861e-15 -1.3438526 -10905.604 -10905.604 -10905.604 -3.4984005e-11 -2.3397521e-11 -7.3815535e-12 -30.989978 -10762.994 -10762.994 -10762.994 -3.4526529e-11 -2.3091557e-11 -7.2850269e-12 Loop time of 7.01e-07 on 1 procs for 0 steps with 4 atoms 285.3% 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 | | 7.01e-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: 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 sixthpower/sixthpower 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 1.2527024e-14 -1.3437663 -11446.469 -11446.469 -11446.469 1.20056e-10 1.0967618e-10 -7.4712694e-12 -30.987988 -11296.786 -11296.786 -11296.786 1.1848606e-10 1.0824197e-10 -7.3735696e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% 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 | | 6.21e-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 = (-2.018925 -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 sixthpower/sixthpower 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 1.4809041e-14 -1.3436758 -11984.279 -11984.279 -11984.279 2.5061327e-11 4.0216951e-12 2.8073995e-11 -30.985901 -11827.564 -11827.564 -11827.564 2.4733607e-11 3.9691045e-12 2.7706879e-11 Loop time of 6.51e-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 | | 6.51e-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 = (-2.0194312 -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 sixthpower/sixthpower 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 1.8699062e-14 -1.3435811 -12519.05 -12519.05 -12519.05 4.8962154e-11 2.7454712e-11 1.335965e-11 -30.983717 -12355.342 -12355.342 -12355.342 4.8321889e-11 2.7095694e-11 1.3184949e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 138.7% 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 | | 7.21e-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 = (-2.0199375 -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 sixthpower/sixthpower 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 2.191507e-14 -1.3434823 -13050.795 -13050.795 -13050.795 6.2954814e-13 -1.0771644e-11 2.3942648e-11 -30.981437 -12880.133 -12880.133 -12880.133 6.2131571e-13 -1.0630786e-11 2.3629556e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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 = (-2.0204438 -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 sixthpower/sixthpower 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 2.3609733e-14 -1.3433792 -13579.528 -13579.528 -13579.528 5.017695e-11 5.5514787e-11 -1.6256637e-13 -30.979061 -13401.952 -13401.952 -13401.952 4.9520799e-11 5.4788834e-11 -1.6044053e-13 Loop time of 7.01e-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 | | 7.01e-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: 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 sixthpower/sixthpower 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 2.6055439e-14 -1.3432721 -14105.262 -14105.262 -14105.262 -5.361144e-11 -5.4240543e-11 1.030517e-11 -30.97659 -13920.812 -13920.812 -13920.812 -5.2910377e-11 -5.3531254e-11 1.0170412e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 289.4% 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 | | 6.91e-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 = (-2.0214562 -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 sixthpower/sixthpower 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 2.7807874e-14 -1.3431608 -14628.012 -14628.012 -14628.012 -4.2285429e-13 1.3205468e-11 -6.3834579e-14 -30.974024 -14436.725 -14436.725 -14436.725 -4.1732474e-13 1.3032783e-11 -6.2999831e-14 Loop time of 6.52e-07 on 1 procs for 0 steps with 4 atoms 153.4% 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 | | 6.52e-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 sixthpower/sixthpower 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 3.2574113e-14 -1.3430454 -15147.791 -15147.791 -15147.791 3.2064125e-12 1.7778561e-11 -2.1153473e-11 -30.971364 -14949.707 -14949.707 -14949.707 3.1644831e-12 1.7546076e-11 -2.0876855e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 4 atoms 142.7% 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 | | 7.01e-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 = (-2.0224687 -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 sixthpower/sixthpower 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 3.5294239e-14 -1.342926 -15664.612 -15664.612 -15664.612 -8.4107388e-12 -1.4794599e-11 1.2174102e-11 -30.968609 -15459.77 -15459.77 -15459.77 -8.3007538e-12 -1.4601134e-11 1.2014905e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 4 atoms 142.7% 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 | | 7.01e-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 = (-2.022975 -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 sixthpower/sixthpower 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 3.7051489e-14 -1.3428025 -16178.489 -16178.489 -16178.489 8.1250964e-11 8.2445222e-11 -3.7122705e-13 -30.965761 -15966.927 -15966.927 -15966.927 8.0188467e-11 8.1367107e-11 -3.6637261e-13 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 151.3% 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 | | 6.61e-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 = (-2.0234812 -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 sixthpower/sixthpower 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 3.5491629e-14 -1.3426749 -16689.436 -16689.436 -16689.436 1.5286469e-11 1.0789586e-11 1.5458005e-11 -30.96282 -16471.192 -16471.192 -16471.192 1.5086571e-11 1.0648494e-11 1.5255865e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 4 atoms 146.6% 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 | | 6.82e-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 sixthpower/sixthpower 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 3.945868e-14 -1.3425434 -17197.465 -17197.465 -17197.465 8.3459816e-11 6.3163895e-11 2.3334053e-11 -30.959786 -16972.579 -16972.579 -16972.579 8.2368434e-11 6.2337918e-11 2.302892e-11 Loop time of 6.82e-07 on 1 procs for 0 steps with 4 atoms 146.6% 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 | | 6.82e-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 sixthpower/sixthpower 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 3.9015757e-14 -1.3424078 -17702.591 -17702.591 -17702.591 -2.4833221e-12 -1.5064029e-11 1.9382043e-11 -30.95666 -17471.099 -17471.099 -17471.099 -2.4508484e-12 -1.4867041e-11 1.9128589e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% 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 | | 6.01e-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 = (-2.025 -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 sixthpower/sixthpower 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 4.2096962e-14 -1.3422683 -18204.826 -18204.826 -18204.826 -5.2134215e-11 -5.9583657e-11 1.4973308e-11 -30.953442 -17966.767 -17966.767 -17966.767 -5.145247e-11 -5.8804498e-11 1.4777506e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 322.1% 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 | | 6.21e-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 = (-2.0255063 -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 sixthpower/sixthpower 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 4.4908561e-14 -1.3421248 -18704.184 -18704.184 -18704.184 -1.4586851e-12 1.6824031e-12 -6.473961e-12 -30.950133 -18459.595 -18459.595 -18459.595 -1.4396102e-12 1.6604027e-12 -6.3893027e-12 Loop time of 6.71e-07 on 1 procs for 0 steps with 4 atoms 149.0% 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 | | 6.71e-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 sixthpower/sixthpower 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 4.7113549e-14 -1.3419773 -19200.678 -19200.678 -19200.678 1.4018121e-11 1.4800615e-11 -6.9872176e-12 -30.946732 -18949.596 -18949.596 -18949.596 1.383481e-11 1.4607072e-11 -6.8958476e-12 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 155.8% 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 | | 6.42e-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 sixthpower/sixthpower 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 4.7744233e-14 -1.3418259 -19694.321 -19694.321 -19694.321 5.0987078e-11 5.1415026e-11 -7.1340401e-12 -30.943242 -19436.784 -19436.784 -19436.784 5.0320333e-11 5.0742685e-11 -7.0407502e-12 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 151.3% 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 | | 6.61e-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 = (-2.027025 -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 sixthpower/sixthpower 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 4.6969117e-14 -1.3416707 -20185.126 -20185.126 -20185.126 1.4342853e-11 9.2385125e-12 -1.133971e-11 -30.93966 -19921.171 -19921.171 -19921.171 1.4155295e-11 9.1177029e-12 -1.1191424e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 4 atoms 138.7% 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 | | 7.21e-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 = (-2.0275313 -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 sixthpower/sixthpower 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 5.0011807e-14 -1.3415115 -20673.107 -20673.107 -20673.107 1.2708605e-10 1.1692635e-10 1.109082e-11 -30.93599 -20402.77 -20402.77 -20402.77 1.2542418e-10 1.1539734e-10 1.0945789e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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 = (-2.0280375 -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 sixthpower/sixthpower 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 4.8124569e-14 -1.3413484 -21158.275 -21158.275 -21158.275 -1.0424848e-13 4.6111491e-12 -7.369079e-13 -30.93223 -20881.594 -20881.594 -20881.594 -1.0288525e-13 4.5508504e-12 -7.2727155e-13 Loop time of 6.32e-07 on 1 procs for 0 steps with 4 atoms 158.2% 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 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 | | 6.32e-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 sixthpower/sixthpower 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 5.3516678e-14 -1.3411815 -21640.644 -21640.644 -21640.644 -7.5194711e-13 -8.5154328e-12 8.1251867e-12 -30.928381 -21357.655 -21357.655 -21357.655 -7.421141e-13 -8.4040788e-12 8.0189358e-12 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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 = (-2.02905 -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 sixthpower/sixthpower 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 5.400293e-14 -1.3410108 -22120.226 -22120.226 -22120.226 9.8850403e-13 -1.286711e-11 4.2417011e-12 -30.924443 -21830.966 -21830.966 -21830.966 9.7557762e-13 -1.269885e-11 4.1862335e-12 Loop time of 6.72e-07 on 1 procs for 0 steps with 4 atoms 148.8% 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 | | 6.72e-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 sixthpower/sixthpower 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 5.6020157e-14 -1.3408362 -22597.036 -22597.036 -22597.036 -7.0766856e-11 -7.3797637e-11 1.4744742e-11 -30.920418 -22301.54 -22301.54 -22301.54 -6.9841456e-11 -7.2832605e-11 1.4551929e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 153.6% 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 | | 6.51e-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 = (-2.0300625 -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 sixthpower/sixthpower 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 5.786888e-14 -1.3406578 -23071.084 -23071.084 -23071.084 -3.5206933e-11 -3.0458093e-11 -8.9263042e-12 -30.916305 -22769.389 -22769.389 -22769.389 -3.4746541e-11 -3.0059801e-11 -8.8095773e-12 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 144.7% 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 | | 6.91e-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 = (-2.0305688 -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 sixthpower/sixthpower 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 5.7271896e-14 -1.3404757 -23542.384 -23542.384 -23542.384 -4.9850683e-11 -3.8221681e-11 -1.2399671e-11 -30.912104 -23234.527 -23234.527 -23234.527 -4.9198799e-11 -3.7721866e-11 -1.2237523e-11 Loop time of 6.52e-07 on 1 procs for 0 steps with 4 atoms 153.4% 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 | | 6.52e-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 sixthpower/sixthpower 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 5.7941095e-14 -1.3402898 -24010.949 -24010.949 -24010.949 -5.8362879e-12 -2.4237674e-11 9.4955315e-12 -30.907817 -23696.964 -23696.964 -23696.964 -5.7599684e-12 -2.3920724e-11 9.3713609e-12 Loop time of 6.62e-07 on 1 procs for 0 steps with 4 atoms 151.1% 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 | | 6.62e-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 sixthpower/sixthpower 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 5.9108583e-14 -1.3401001 -24476.79 -24476.79 -24476.79 -2.0369435e-13 -1.7310732e-11 -4.3821799e-12 -30.903443 -24156.714 -24156.714 -24156.714 -2.0103069e-13 -1.7084364e-11 -4.3248753e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% 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 | | 6.21e-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 = (-2.0320875 -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 sixthpower/sixthpower 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 6.1046372e-14 -1.3399067 -24939.921 -24939.921 -24939.921 2.0673197e-12 2.0692758e-11 -5.2909531e-12 -30.898984 -24613.788 -24613.788 -24613.788 2.0402859e-12 2.0422164e-11 -5.2217647e-12 Loop time of 6.92e-07 on 1 procs for 0 steps with 4 atoms 289.0% 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 | | 6.92e-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 sixthpower/sixthpower 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 6.301064e-14 -1.3397096 -25400.354 -25400.354 -25400.354 1.1297466e-10 1.0650554e-10 -6.0566388e-12 -30.894438 -25068.2 -25068.2 -25068.2 1.1149732e-10 1.051128e-10 -5.9774377e-12 Loop time of 6.61e-07 on 1 procs for 0 steps with 4 atoms 151.3% 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 | | 6.61e-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 = (-2.0331 -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 sixthpower/sixthpower 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 6.3183958e-14 -1.3395088 -25858.101 -25858.101 -25858.101 -4.3798655e-12 -9.5898949e-13 -1.1078813e-12 -30.889808 -25519.962 -25519.962 -25519.962 -4.3225912e-12 -9.4644904e-13 -1.0933939e-12 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 144.7% 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 | | 6.91e-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 = (-2.0336063 -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 sixthpower/sixthpower 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 6.5417832e-14 -1.3393044 -26313.175 -26313.175 -26313.175 8.5531378e-11 6.8271208e-11 1.1326704e-11 -30.885093 -25969.085 -25969.085 -25969.085 8.4412907e-11 6.7378443e-11 1.1178588e-11 Loop time of 6.71e-07 on 1 procs for 0 steps with 4 atoms 149.0% 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 | | 6.71e-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 sixthpower/sixthpower 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 6.7902053e-14 -1.3390962 -26765.588 -26765.588 -26765.588 -1.9183139e-12 -1.9057631e-12 5.3700378e-15 -30.880293 -26415.581 -26415.581 -26415.581 -1.8932287e-12 -1.8808419e-12 5.2998152e-15 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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 = (-2.0346187 -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 sixthpower/sixthpower 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 6.9904836e-14 -1.3388845 -27215.351 -27215.351 -27215.351 -1.555515e-12 -8.855243e-14 -2.3395892e-12 -30.875409 -26859.463 -26859.463 -26859.463 -1.5351739e-12 -8.7394454e-14 -2.308995e-12 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 156.0% 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 | | 6.41e-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 = (-2.035125 -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 sixthpower/sixthpower 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 6.9654488e-14 -1.3386691 -27662.478 -27662.478 -27662.478 -3.4631378e-12 -1.164002e-11 4.5327e-12 -30.870442 -27300.743 -27300.743 -27300.743 -3.4178513e-12 -1.1487806e-11 4.4734271e-12 Loop time of 6.71e-07 on 1 procs for 0 steps with 4 atoms 149.0% 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 | | 6.71e-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 7496.1745673958475891 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 sixthpower/sixthpower 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 -1.3442809 -7595.4989 -7595.4989 -7595.4989 -5.8139902e-13 -1.4635367e-11 7.3523674e-12 -30.999855 -7496.1746 -7496.1746 -7496.1746 -5.7379622e-13 -1.4443984e-11 7.2562224e-12 34 0 -1.3446662 -1.108312e-05 -1.1083111e-05 -1.1083061e-05 -3.8427688e-12 -1.8065462e-11 2.6812063e-11 -31.008739 -1.0938189e-05 -1.093818e-05 -1.093813e-05 -3.792518e-12 -1.7829225e-11 2.6461449e-11 Loop time of 0.00238338 on 1 procs for 34 steps with 4 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30.9998553010462 -31.0087387624313 -31.0087387624314 Force two-norm initial, final = 12.391119 1.7962333e-08 Force max component initial, final = 7.1540158 1.0370579e-08 Final line search alpha, max atom move = 1 1.0370579e-08 Iterations, force evaluations = 34 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010899 | 0.0010899 | 0.0010899 | 0.0 | 45.73 Bond | 6.822e-06 | 6.822e-06 | 6.822e-06 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029947 | 0.00029947 | 0.00029947 | 0.0 | 12.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.533e-06 | 3.533e-06 | 3.533e-06 | 0.0 | 0.15 Other | | 0.0009837 | | | 41.27 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 sixthpower/sixthpower mixing rule Setting up fire style minimization ... Unit style : real Current step : 34 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 34 1.1660435e-13 -1.3446662 -1.1083278e-05 -1.1083207e-05 -1.1083159e-05 -9.1484794e-11 -1.0623254e-10 2.2764679e-11 -31.008739 -1.0938345e-05 -1.0938275e-05 -1.0938228e-05 -9.0288472e-11 -1.0484336e-10 2.2466991e-11 35 1.1469785e-13 -1.3446662 -1.108312e-05 -1.1083111e-05 -1.1083061e-05 -3.8427698e-12 -1.806546e-11 2.6812063e-11 -31.008739 -1.0938189e-05 -1.093818e-05 -1.093813e-05 -3.7925189e-12 -1.7829223e-11 2.6461449e-11 Loop time of 0.000132188 on 1 procs for 1 steps with 4 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -31.0087387624314 -31.0087387624314 -31.0087387624314 Force two-norm initial, final = 5.3767756e-12 5.2893484e-12 Force max component initial, final = 2.6889602e-12 2.6449953e-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 | 7.3367e-05 | 7.3367e-05 | 7.3367e-05 | 0.0 | 55.50 Bond | 1.123e-06 | 1.123e-06 | 1.123e-06 | 0.0 | 0.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2794e-05 | 2.2794e-05 | 2.2794e-05 | 0.0 | 17.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.49e-05 | | | 26.40 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 = (4.01653722655368, 0.0, 0.0) Angstrom Relaxed b = (-2.60893668608292e-17, 4.01653722655368, 0.0) Angstrom Relaxed c = (-9.6641475296537e-17, 6.02727115404597e-17, 4.01653722655368) Angstrom Energy per atom = -1.34466616952043 eV/atom ====================================== 4.01653722655368 4.01653722655368 4.01653722655368 -2.60893668608292e-17 -9.6641475296537e-17 6.02727115404597e-17 -1.34466616952043 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from sixthpower/sixthpower 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