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 = (-2.475 -2.475 -2.475) to (2.475 2.475 2.475) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 4 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.003 seconds Changing box ... triclinic box = (-2.475 -2.475 -2.475) to (2.475 2.475 2.475) 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 = (-2.462625 -2.475 -2.475) to (2.462625 2.475 2.475) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.475) to (2.462625 2.462625 2.475) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) 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) = 5.955 | 5.955 | 5.955 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 1.4707939e-15 -1.0025816 -5412.8667 -5412.8667 -5412.8667 8.1800026e-12 1.2716378e-11 -1.0555623e-11 -23.12008 -5342.0841 -5342.0841 -5342.0841 8.0730349e-12 1.255009e-11 -1.041759e-11 Loop time of 1.002e-06 on 1 procs for 0 steps with 4 atoms 99.8% 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 | | 1.002e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4632438 -2.462625 -2.462625) to (2.4632438 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.4632438 -2.4632438 -2.462625) to (2.4632438 2.4632438 2.462625) with tilt (0 0 0) triclinic box = (-2.4632438 -2.4632438 -2.4632438) to (2.4632438 2.4632438 2.4632438) with tilt (0 0 0) triclinic box = (-2.4632438 -2.4632438 -2.4632438) to (2.4632438 2.4632438 2.4632438) with tilt (0 0 0) triclinic box = (-2.4632438 -2.4632438 -2.4632438) to (2.4632438 2.4632438 2.4632438) with tilt (0 0 0) triclinic box = (-2.4632438 -2.4632438 -2.4632438) to (2.4632438 2.4632438 2.4632438) 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) = 5.955 | 5.955 | 5.955 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 1.9305674e-15 -1.002504 -5630.9818 -5630.9818 -5630.9818 -1.4031305e-12 2.03716e-12 -1.7297212e-11 -23.118291 -5557.3469 -5557.3469 -5557.3469 -1.3847821e-12 2.0105206e-12 -1.7071021e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4638625 -2.4632438 -2.4632438) to (2.4638625 2.4632438 2.4632438) with tilt (0 0 0) triclinic box = (-2.4638625 -2.4638625 -2.4632438) to (2.4638625 2.4638625 2.4632438) with tilt (0 0 0) triclinic box = (-2.4638625 -2.4638625 -2.4638625) to (2.4638625 2.4638625 2.4638625) with tilt (0 0 0) triclinic box = (-2.4638625 -2.4638625 -2.4638625) to (2.4638625 2.4638625 2.4638625) with tilt (0 0 0) triclinic box = (-2.4638625 -2.4638625 -2.4638625) to (2.4638625 2.4638625 2.4638625) with tilt (0 0 0) triclinic box = (-2.4638625 -2.4638625 -2.4638625) to (2.4638625 2.4638625 2.4638625) 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) = 5.955 | 5.955 | 5.955 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 3.837063e-15 -1.0024232 -5847.8565 -5847.8565 -5847.8565 1.6216513e-11 2.0517414e-11 -2.3577399e-11 -23.116429 -5771.3857 -5771.3857 -5771.3857 1.6004454e-11 2.0249113e-11 -2.3269084e-11 Loop time of 4.5e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4644812 -2.4638625 -2.4638625) to (2.4644812 2.4638625 2.4638625) with tilt (0 0 0) triclinic box = (-2.4644812 -2.4644812 -2.4638625) to (2.4644812 2.4644812 2.4638625) with tilt (0 0 0) triclinic box = (-2.4644812 -2.4644812 -2.4644812) to (2.4644812 2.4644812 2.4644812) with tilt (0 0 0) triclinic box = (-2.4644812 -2.4644812 -2.4644812) to (2.4644812 2.4644812 2.4644812) with tilt (0 0 0) triclinic box = (-2.4644812 -2.4644812 -2.4644812) to (2.4644812 2.4644812 2.4644812) with tilt (0 0 0) triclinic box = (-2.4644812 -2.4644812 -2.4644812) to (2.4644812 2.4644812 2.4644812) 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) = 5.955 | 5.955 | 5.955 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 3.6685596e-15 -1.0023394 -6063.4967 -6063.4967 -6063.4967 -1.419839e-11 -1.8613811e-11 -1.0459323e-11 -23.114497 -5984.2059 -5984.2059 -5984.2059 -1.4012722e-11 -1.8370403e-11 -1.0322549e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4651 -2.4644812 -2.4644812) to (2.4651 2.4644812 2.4644812) with tilt (0 0 0) triclinic box = (-2.4651 -2.4651 -2.4644812) to (2.4651 2.4651 2.4644812) with tilt (0 0 0) triclinic box = (-2.4651 -2.4651 -2.4651) to (2.4651 2.4651 2.4651) with tilt (0 0 0) triclinic box = (-2.4651 -2.4651 -2.4651) to (2.4651 2.4651 2.4651) with tilt (0 0 0) triclinic box = (-2.4651 -2.4651 -2.4651) to (2.4651 2.4651 2.4651) with tilt (0 0 0) triclinic box = (-2.4651 -2.4651 -2.4651) to (2.4651 2.4651 2.4651) 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) = 5.955 | 5.955 | 5.955 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 5.9409482e-15 -1.0022526 -6277.9078 -6277.9078 -6277.9078 2.7744816e-11 2.7350573e-11 6.4728181e-12 -23.112494 -6195.8133 -6195.8133 -6195.8133 2.7382004e-11 2.6992917e-11 6.3881748e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4657188 -2.4651 -2.4651) to (2.4657188 2.4651 2.4651) with tilt (0 0 0) triclinic box = (-2.4657188 -2.4657188 -2.4651) to (2.4657188 2.4657188 2.4651) with tilt (0 0 0) triclinic box = (-2.4657188 -2.4657188 -2.4657188) to (2.4657188 2.4657188 2.4657188) with tilt (0 0 0) triclinic box = (-2.4657188 -2.4657188 -2.4657188) to (2.4657188 2.4657188 2.4657188) with tilt (0 0 0) triclinic box = (-2.4657188 -2.4657188 -2.4657188) to (2.4657188 2.4657188 2.4657188) with tilt (0 0 0) triclinic box = (-2.4657188 -2.4657188 -2.4657188) to (2.4657188 2.4657188 2.4657188) 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) = 5.955 | 5.955 | 5.955 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 4.1114828e-15 -1.0021626 -6491.0957 -6491.0957 -6491.0957 -3.1977945e-12 -5.1825978e-12 6.6126612e-12 -23.11042 -6406.2133 -6406.2133 -6406.2133 -3.1559778e-12 -5.1148264e-12 6.5261892e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4663375 -2.4657188 -2.4657188) to (2.4663375 2.4657188 2.4657188) with tilt (0 0 0) triclinic box = (-2.4663375 -2.4663375 -2.4657188) to (2.4663375 2.4663375 2.4657188) with tilt (0 0 0) triclinic box = (-2.4663375 -2.4663375 -2.4663375) to (2.4663375 2.4663375 2.4663375) with tilt (0 0 0) triclinic box = (-2.4663375 -2.4663375 -2.4663375) to (2.4663375 2.4663375 2.4663375) with tilt (0 0 0) triclinic box = (-2.4663375 -2.4663375 -2.4663375) to (2.4663375 2.4663375 2.4663375) with tilt (0 0 0) triclinic box = (-2.4663375 -2.4663375 -2.4663375) to (2.4663375 2.4663375 2.4663375) 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) = 5.955 | 5.955 | 5.955 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 3.2497083e-15 -1.0020697 -6703.0658 -6703.0658 -6703.0658 4.1975875e-13 5.65168e-12 5.2419633e-12 -23.108276 -6615.4116 -6615.4116 -6615.4116 4.1426967e-13 5.5777745e-12 5.1734155e-12 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4669562 -2.4663375 -2.4663375) to (2.4669562 2.4663375 2.4663375) with tilt (0 0 0) triclinic box = (-2.4669562 -2.4669562 -2.4663375) to (2.4669562 2.4669562 2.4663375) with tilt (0 0 0) triclinic box = (-2.4669562 -2.4669562 -2.4669562) to (2.4669562 2.4669562 2.4669562) with tilt (0 0 0) triclinic box = (-2.4669562 -2.4669562 -2.4669562) to (2.4669562 2.4669562 2.4669562) with tilt (0 0 0) triclinic box = (-2.4669562 -2.4669562 -2.4669562) to (2.4669562 2.4669562 2.4669562) with tilt (0 0 0) triclinic box = (-2.4669562 -2.4669562 -2.4669562) to (2.4669562 2.4669562 2.4669562) 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) = 5.955 | 5.955 | 5.955 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 4.6121786e-15 -1.0019737 -6913.8237 -6913.8237 -6913.8237 -6.8766573e-12 -7.4255456e-12 -9.7254578e-12 -23.106062 -6823.4135 -6823.4135 -6823.4135 -6.7867331e-12 -7.3284437e-12 -9.5982806e-12 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.467575 -2.4669562 -2.4669562) to (2.467575 2.4669562 2.4669562) with tilt (0 0 0) triclinic box = (-2.467575 -2.467575 -2.4669562) to (2.467575 2.467575 2.4669562) with tilt (0 0 0) triclinic box = (-2.467575 -2.467575 -2.467575) to (2.467575 2.467575 2.467575) with tilt (0 0 0) triclinic box = (-2.467575 -2.467575 -2.467575) to (2.467575 2.467575 2.467575) with tilt (0 0 0) triclinic box = (-2.467575 -2.467575 -2.467575) to (2.467575 2.467575 2.467575) with tilt (0 0 0) triclinic box = (-2.467575 -2.467575 -2.467575) to (2.467575 2.467575 2.467575) 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) = 5.955 | 5.955 | 5.955 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 3.321924e-15 -1.0018747 -7123.3751 -7123.3751 -7123.3751 1.1771668e-12 4.2193508e-12 -1.7085964e-11 -23.103779 -7030.2246 -7030.2246 -7030.2246 1.1617733e-12 4.1641755e-12 -1.6862536e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 4 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4681938 -2.467575 -2.467575) to (2.4681938 2.467575 2.467575) with tilt (0 0 0) triclinic box = (-2.4681938 -2.4681938 -2.467575) to (2.4681938 2.4681938 2.467575) with tilt (0 0 0) triclinic box = (-2.4681938 -2.4681938 -2.4681938) to (2.4681938 2.4681938 2.4681938) with tilt (0 0 0) triclinic box = (-2.4681938 -2.4681938 -2.4681938) to (2.4681938 2.4681938 2.4681938) with tilt (0 0 0) triclinic box = (-2.4681938 -2.4681938 -2.4681938) to (2.4681938 2.4681938 2.4681938) with tilt (0 0 0) triclinic box = (-2.4681938 -2.4681938 -2.4681938) to (2.4681938 2.4681938 2.4681938) 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) = 5.955 | 5.955 | 5.955 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 2.4312632e-15 -1.0017727 -7331.7254 -7331.7254 -7331.7254 3.8073854e-14 8.3632227e-12 -2.0704161e-11 -23.101427 -7235.8504 -7235.8504 -7235.8504 3.7575973e-14 8.253859e-12 -2.0433418e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4688125 -2.4681938 -2.4681938) to (2.4688125 2.4681938 2.4681938) with tilt (0 0 0) triclinic box = (-2.4688125 -2.4688125 -2.4681938) to (2.4688125 2.4688125 2.4681938) with tilt (0 0 0) triclinic box = (-2.4688125 -2.4688125 -2.4688125) to (2.4688125 2.4688125 2.4688125) with tilt (0 0 0) triclinic box = (-2.4688125 -2.4688125 -2.4688125) to (2.4688125 2.4688125 2.4688125) with tilt (0 0 0) triclinic box = (-2.4688125 -2.4688125 -2.4688125) to (2.4688125 2.4688125 2.4688125) with tilt (0 0 0) triclinic box = (-2.4688125 -2.4688125 -2.4688125) to (2.4688125 2.4688125 2.4688125) 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) = 5.955 | 5.955 | 5.955 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 2.956031e-15 -1.0016677 -7538.8802 -7538.8802 -7538.8802 2.1633722e-11 2.5433239e-11 -1.5634589e-11 -23.099006 -7440.2963 -7440.2963 -7440.2963 2.1350823e-11 2.5100656e-11 -1.543014e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4694312 -2.4688125 -2.4688125) to (2.4694312 2.4688125 2.4688125) with tilt (0 0 0) triclinic box = (-2.4694312 -2.4694312 -2.4688125) to (2.4694312 2.4694312 2.4688125) with tilt (0 0 0) triclinic box = (-2.4694312 -2.4694312 -2.4694312) to (2.4694312 2.4694312 2.4694312) with tilt (0 0 0) triclinic box = (-2.4694312 -2.4694312 -2.4694312) to (2.4694312 2.4694312 2.4694312) with tilt (0 0 0) triclinic box = (-2.4694312 -2.4694312 -2.4694312) to (2.4694312 2.4694312 2.4694312) with tilt (0 0 0) triclinic box = (-2.4694312 -2.4694312 -2.4694312) to (2.4694312 2.4694312 2.4694312) 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) = 5.955 | 5.955 | 5.955 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 3.5530144e-15 -1.0015598 -7744.8449 -7744.8449 -7744.8449 -1.7353597e-11 -1.6603269e-11 -1.9228418e-11 -23.096517 -7643.5676 -7643.5676 -7643.5676 -1.7126669e-11 -1.6386152e-11 -1.8976973e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 4 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.47005 -2.4694312 -2.4694312) to (2.47005 2.4694312 2.4694312) with tilt (0 0 0) triclinic box = (-2.47005 -2.47005 -2.4694312) to (2.47005 2.47005 2.4694312) with tilt (0 0 0) triclinic box = (-2.47005 -2.47005 -2.47005) to (2.47005 2.47005 2.47005) with tilt (0 0 0) triclinic box = (-2.47005 -2.47005 -2.47005) to (2.47005 2.47005 2.47005) with tilt (0 0 0) triclinic box = (-2.47005 -2.47005 -2.47005) to (2.47005 2.47005 2.47005) with tilt (0 0 0) triclinic box = (-2.47005 -2.47005 -2.47005) to (2.47005 2.47005 2.47005) 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) = 5.955 | 5.955 | 5.955 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 5.9024331e-15 -1.0014488 -7949.625 -7949.625 -7949.625 3.6866433e-11 3.0415457e-11 6.3100202e-12 -23.093959 -7845.6699 -7845.6699 -7845.6699 3.638434e-11 3.0017722e-11 6.2275057e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4706688 -2.47005 -2.47005) to (2.4706688 2.47005 2.47005) with tilt (0 0 0) triclinic box = (-2.4706688 -2.4706688 -2.47005) to (2.4706688 2.4706688 2.47005) with tilt (0 0 0) triclinic box = (-2.4706688 -2.4706688 -2.4706688) to (2.4706688 2.4706688 2.4706688) with tilt (0 0 0) triclinic box = (-2.4706688 -2.4706688 -2.4706688) to (2.4706688 2.4706688 2.4706688) with tilt (0 0 0) triclinic box = (-2.4706688 -2.4706688 -2.4706688) to (2.4706688 2.4706688 2.4706688) with tilt (0 0 0) triclinic box = (-2.4706688 -2.4706688 -2.4706688) to (2.4706688 2.4706688 2.4706688) 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) = 5.955 | 5.955 | 5.955 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 4.6218074e-15 -1.001335 -8153.2259 -8153.2259 -8153.2259 5.0466219e-12 6.4830911e-12 9.8554971e-12 -23.091333 -8046.6083 -8046.6083 -8046.6083 4.9806286e-12 6.3983134e-12 9.7266194e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4712875 -2.4706688 -2.4706688) to (2.4712875 2.4706688 2.4706688) with tilt (0 0 0) triclinic box = (-2.4712875 -2.4712875 -2.4706688) to (2.4712875 2.4712875 2.4706688) with tilt (0 0 0) triclinic box = (-2.4712875 -2.4712875 -2.4712875) to (2.4712875 2.4712875 2.4712875) with tilt (0 0 0) triclinic box = (-2.4712875 -2.4712875 -2.4712875) to (2.4712875 2.4712875 2.4712875) with tilt (0 0 0) triclinic box = (-2.4712875 -2.4712875 -2.4712875) to (2.4712875 2.4712875 2.4712875) with tilt (0 0 0) triclinic box = (-2.4712875 -2.4712875 -2.4712875) to (2.4712875 2.4712875 2.4712875) 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) = 5.955 | 5.955 | 5.955 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 3.6781884e-15 -1.0012182 -8355.6531 -8355.6531 -8355.6531 -1.9126229e-11 -1.9431673e-11 -1.0614703e-11 -23.08864 -8246.3884 -8246.3884 -8246.3884 -1.887612e-11 -1.9177571e-11 -1.0475897e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4719062 -2.4712875 -2.4712875) to (2.4719062 2.4712875 2.4712875) with tilt (0 0 0) triclinic box = (-2.4719062 -2.4719062 -2.4712875) to (2.4719062 2.4719062 2.4712875) with tilt (0 0 0) triclinic box = (-2.4719062 -2.4719062 -2.4719062) to (2.4719062 2.4719062 2.4719062) with tilt (0 0 0) triclinic box = (-2.4719062 -2.4719062 -2.4719062) to (2.4719062 2.4719062 2.4719062) with tilt (0 0 0) triclinic box = (-2.4719062 -2.4719062 -2.4719062) to (2.4719062 2.4719062 2.4719062) with tilt (0 0 0) triclinic box = (-2.4719062 -2.4719062 -2.4719062) to (2.4719062 2.4719062 2.4719062) 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) = 5.955 | 5.955 | 5.955 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 3.5337569e-15 -1.0010985 -8556.9119 -8556.9119 -8556.9119 8.8073592e-13 -3.6346565e-12 -7.0219489e-12 -23.08588 -8445.0154 -8445.0154 -8445.0154 8.6921877e-13 -3.5871271e-12 -6.9301247e-12 Loop time of 3.81e-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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.472525 -2.4719062 -2.4719062) to (2.472525 2.4719062 2.4719062) with tilt (0 0 0) triclinic box = (-2.472525 -2.472525 -2.4719062) to (2.472525 2.472525 2.4719062) with tilt (0 0 0) triclinic box = (-2.472525 -2.472525 -2.472525) to (2.472525 2.472525 2.472525) with tilt (0 0 0) triclinic box = (-2.472525 -2.472525 -2.472525) to (2.472525 2.472525 2.472525) with tilt (0 0 0) triclinic box = (-2.472525 -2.472525 -2.472525) to (2.472525 2.472525 2.472525) with tilt (0 0 0) triclinic box = (-2.472525 -2.472525 -2.472525) to (2.472525 2.472525 2.472525) 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) = 5.955 | 5.955 | 5.955 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 2.3060893e-15 -1.0009759 -8757.0076 -8757.0076 -8757.0076 -2.0588569e-11 -2.0853688e-11 -7.7382801e-12 -23.083053 -8642.4946 -8642.4946 -8642.4946 -2.0319338e-11 -2.058099e-11 -7.6370886e-12 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4731438 -2.472525 -2.472525) to (2.4731438 2.472525 2.472525) with tilt (0 0 0) triclinic box = (-2.4731438 -2.4731438 -2.472525) to (2.4731438 2.4731438 2.472525) with tilt (0 0 0) triclinic box = (-2.4731438 -2.4731438 -2.4731438) to (2.4731438 2.4731438 2.4731438) with tilt (0 0 0) triclinic box = (-2.4731438 -2.4731438 -2.4731438) to (2.4731438 2.4731438 2.4731438) with tilt (0 0 0) triclinic box = (-2.4731438 -2.4731438 -2.4731438) to (2.4731438 2.4731438 2.4731438) with tilt (0 0 0) triclinic box = (-2.4731438 -2.4731438 -2.4731438) to (2.4731438 2.4731438 2.4731438) 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) = 5.955 | 5.955 | 5.955 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 1.7018843e-15 -1.0008504 -8955.9458 -8955.9458 -8955.9458 1.1821801e-12 2.7458049e-12 -1.8827238e-11 -23.080159 -8838.8312 -8838.8312 -8838.8312 1.166721e-12 2.7098988e-12 -1.858104e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4737625 -2.4731438 -2.4731438) to (2.4737625 2.4731438 2.4731438) with tilt (0 0 0) triclinic box = (-2.4737625 -2.4737625 -2.4731438) to (2.4737625 2.4737625 2.4731438) with tilt (0 0 0) triclinic box = (-2.4737625 -2.4737625 -2.4737625) to (2.4737625 2.4737625 2.4737625) with tilt (0 0 0) triclinic box = (-2.4737625 -2.4737625 -2.4737625) to (2.4737625 2.4737625 2.4737625) with tilt (0 0 0) triclinic box = (-2.4737625 -2.4737625 -2.4737625) to (2.4737625 2.4737625 2.4737625) with tilt (0 0 0) triclinic box = (-2.4737625 -2.4737625 -2.4737625) to (2.4737625 2.4737625 2.4737625) 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) = 5.955 | 5.955 | 5.955 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 2.2723886e-15 -1.000722 -9153.7315 -9153.7315 -9153.7315 -2.3774148e-11 -2.2914302e-11 -7.7983265e-12 -23.077199 -9034.0306 -9034.0306 -9034.0306 -2.346326e-11 -2.2614657e-11 -7.6963499e-12 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4743812 -2.4737625 -2.4737625) to (2.4743812 2.4737625 2.4737625) with tilt (0 0 0) triclinic box = (-2.4743812 -2.4743812 -2.4737625) to (2.4743812 2.4743812 2.4737625) with tilt (0 0 0) triclinic box = (-2.4743812 -2.4743812 -2.4743812) to (2.4743812 2.4743812 2.4743812) with tilt (0 0 0) triclinic box = (-2.4743812 -2.4743812 -2.4743812) to (2.4743812 2.4743812 2.4743812) with tilt (0 0 0) triclinic box = (-2.4743812 -2.4743812 -2.4743812) to (2.4743812 2.4743812 2.4743812) with tilt (0 0 0) triclinic box = (-2.4743812 -2.4743812 -2.4743812) to (2.4743812 2.4743812 2.4743812) 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) = 5.955 | 5.955 | 5.955 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 1.8679805e-15 -1.0005908 -9350.3702 -9350.3702 -9350.3702 1.0388976e-11 1.100056e-11 5.2069185e-12 -23.074172 -9228.0979 -9228.0979 -9228.0979 1.0253122e-11 1.0856709e-11 5.138829e-12 Loop time of 3.81e-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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.475 -2.4743812 -2.4743812) to (2.475 2.4743812 2.4743812) with tilt (0 0 0) triclinic box = (-2.475 -2.475 -2.4743812) to (2.475 2.475 2.4743812) with tilt (0 0 0) triclinic box = (-2.475 -2.475 -2.475) to (2.475 2.475 2.475) with tilt (0 0 0) triclinic box = (-2.475 -2.475 -2.475) to (2.475 2.475 2.475) with tilt (0 0 0) triclinic box = (-2.475 -2.475 -2.475) to (2.475 2.475 2.475) with tilt (0 0 0) triclinic box = (-2.475 -2.475 -2.475) to (2.475 2.475 2.475) 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) = 5.955 | 5.955 | 5.955 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 1.9113099e-15 -1.0004567 -9545.8672 -9545.8672 -9545.8672 -5.3947984e-12 -1.47167e-12 -1.9699113e-11 -23.071081 -9421.0384 -9421.0384 -9421.0384 -5.3242521e-12 -1.4524254e-12 -1.9441513e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4756188 -2.475 -2.475) to (2.4756188 2.475 2.475) with tilt (0 0 0) triclinic box = (-2.4756188 -2.4756188 -2.475) to (2.4756188 2.4756188 2.475) with tilt (0 0 0) triclinic box = (-2.4756188 -2.4756188 -2.4756188) to (2.4756188 2.4756188 2.4756188) with tilt (0 0 0) triclinic box = (-2.4756188 -2.4756188 -2.4756188) to (2.4756188 2.4756188 2.4756188) with tilt (0 0 0) triclinic box = (-2.4756188 -2.4756188 -2.4756188) to (2.4756188 2.4756188 2.4756188) with tilt (0 0 0) triclinic box = (-2.4756188 -2.4756188 -2.4756188) to (2.4756188 2.4756188 2.4756188) 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) = 5.955 | 5.955 | 5.955 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 2.1953585e-15 -1.0003198 -9740.2275 -9740.2275 -9740.2275 -4.0312e-11 -3.5841715e-11 1.9297093e-11 -23.067923 -9612.8572 -9612.8572 -9612.8572 -3.978485e-11 -3.5373022e-11 1.9044751e-11 Loop time of 3.91e-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 | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4762375 -2.4756188 -2.4756188) to (2.4762375 2.4756188 2.4756188) with tilt (0 0 0) triclinic box = (-2.4762375 -2.4762375 -2.4756188) to (2.4762375 2.4762375 2.4756188) with tilt (0 0 0) triclinic box = (-2.4762375 -2.4762375 -2.4762375) to (2.4762375 2.4762375 2.4762375) with tilt (0 0 0) triclinic box = (-2.4762375 -2.4762375 -2.4762375) to (2.4762375 2.4762375 2.4762375) with tilt (0 0 0) triclinic box = (-2.4762375 -2.4762375 -2.4762375) to (2.4762375 2.4762375 2.4762375) with tilt (0 0 0) triclinic box = (-2.4762375 -2.4762375 -2.4762375) to (2.4762375 2.4762375 2.4762375) 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) = 5.955 | 5.955 | 5.955 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 3.0330611e-15 -1.0001801 -9933.4566 -9933.4566 -9933.4566 2.353128e-11 2.3446942e-11 -1.5756313e-12 -23.064701 -9803.5594 -9803.5594 -9803.5594 2.3223567e-11 2.3140332e-11 -1.5550272e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4768562 -2.4762375 -2.4762375) to (2.4768562 2.4762375 2.4762375) with tilt (0 0 0) triclinic box = (-2.4768562 -2.4768562 -2.4762375) to (2.4768562 2.4768562 2.4762375) with tilt (0 0 0) triclinic box = (-2.4768562 -2.4768562 -2.4768562) to (2.4768562 2.4768562 2.4768562) with tilt (0 0 0) triclinic box = (-2.4768562 -2.4768562 -2.4768562) to (2.4768562 2.4768562 2.4768562) with tilt (0 0 0) triclinic box = (-2.4768562 -2.4768562 -2.4768562) to (2.4768562 2.4768562 2.4768562) with tilt (0 0 0) triclinic box = (-2.4768562 -2.4768562 -2.4768562) to (2.4768562 2.4768562 2.4768562) 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) = 5.955 | 5.955 | 5.955 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 2.8790008e-15 -1.0000376 -10125.56 -10125.56 -10125.56 -9.1066311e-12 -7.989247e-12 -6.3771205e-12 -23.061414 -9993.1503 -9993.1503 -9993.1503 -8.9875462e-12 -7.8847738e-12 -6.2937286e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.477475 -2.4768562 -2.4768562) to (2.477475 2.4768562 2.4768562) with tilt (0 0 0) triclinic box = (-2.477475 -2.477475 -2.4768562) to (2.477475 2.477475 2.4768562) with tilt (0 0 0) triclinic box = (-2.477475 -2.477475 -2.477475) to (2.477475 2.477475 2.477475) with tilt (0 0 0) triclinic box = (-2.477475 -2.477475 -2.477475) to (2.477475 2.477475 2.477475) with tilt (0 0 0) triclinic box = (-2.477475 -2.477475 -2.477475) to (2.477475 2.477475 2.477475) with tilt (0 0 0) triclinic box = (-2.477475 -2.477475 -2.477475) to (2.477475 2.477475 2.477475) 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) = 5.955 | 5.955 | 5.955 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 4.7277238e-15 -0.99989222 -10316.542 -10316.542 -10316.542 5.7759271e-13 1.3701728e-12 3.3565765e-12 -23.058063 -10181.635 -10181.635 -10181.635 5.7003969e-13 1.3522554e-12 3.3126835e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4780938 -2.477475 -2.477475) to (2.4780938 2.477475 2.477475) with tilt (0 0 0) triclinic box = (-2.4780938 -2.4780938 -2.477475) to (2.4780938 2.4780938 2.477475) with tilt (0 0 0) triclinic box = (-2.4780938 -2.4780938 -2.4780938) to (2.4780938 2.4780938 2.4780938) with tilt (0 0 0) triclinic box = (-2.4780938 -2.4780938 -2.4780938) to (2.4780938 2.4780938 2.4780938) with tilt (0 0 0) triclinic box = (-2.4780938 -2.4780938 -2.4780938) to (2.4780938 2.4780938 2.4780938) with tilt (0 0 0) triclinic box = (-2.4780938 -2.4780938 -2.4780938) to (2.4780938 2.4780938 2.4780938) 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) = 5.955 | 5.955 | 5.955 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 7.1060288e-15 -0.99974411 -10506.408 -10506.408 -10506.408 1.0427492e-11 9.4731486e-12 -5.1954315e-12 -23.054647 -10369.018 -10369.018 -10369.018 1.0291135e-11 9.3492708e-12 -5.1274922e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4787125 -2.4780938 -2.4780938) to (2.4787125 2.4780938 2.4780938) with tilt (0 0 0) triclinic box = (-2.4787125 -2.4787125 -2.4780938) to (2.4787125 2.4787125 2.4780938) with tilt (0 0 0) triclinic box = (-2.4787125 -2.4787125 -2.4787125) to (2.4787125 2.4787125 2.4787125) with tilt (0 0 0) triclinic box = (-2.4787125 -2.4787125 -2.4787125) to (2.4787125 2.4787125 2.4787125) with tilt (0 0 0) triclinic box = (-2.4787125 -2.4787125 -2.4787125) to (2.4787125 2.4787125 2.4787125) with tilt (0 0 0) triclinic box = (-2.4787125 -2.4787125 -2.4787125) to (2.4787125 2.4787125 2.4787125) 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) = 5.955 | 5.955 | 5.955 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 7.385263e-15 -0.99959322 -10695.163 -10695.163 -10695.163 -1.4344008e-13 -7.0928647e-13 -8.3887717e-13 -23.051168 -10555.306 -10555.306 -10555.306 -1.4156435e-13 -7.0001132e-13 -8.2790739e-13 Loop time of 4.1e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.1e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4793312 -2.4787125 -2.4787125) to (2.4793312 2.4787125 2.4787125) with tilt (0 0 0) triclinic box = (-2.4793312 -2.4793312 -2.4787125) to (2.4793312 2.4793312 2.4787125) with tilt (0 0 0) triclinic box = (-2.4793312 -2.4793312 -2.4793312) to (2.4793312 2.4793312 2.4793312) with tilt (0 0 0) triclinic box = (-2.4793312 -2.4793312 -2.4793312) to (2.4793312 2.4793312 2.4793312) with tilt (0 0 0) triclinic box = (-2.4793312 -2.4793312 -2.4793312) to (2.4793312 2.4793312 2.4793312) with tilt (0 0 0) triclinic box = (-2.4793312 -2.4793312 -2.4793312) to (2.4793312 2.4793312 2.4793312) 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) = 5.955 | 5.955 | 5.955 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 8.2325943e-15 -0.99943958 -10882.813 -10882.813 -10882.813 3.8749258e-13 1.5984069e-12 -9.0190876e-12 -23.047625 -10740.502 -10740.502 -10740.502 3.8242545e-13 1.577505e-12 -8.9011474e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.47995 -2.4793312 -2.4793312) to (2.47995 2.4793312 2.4793312) with tilt (0 0 0) triclinic box = (-2.47995 -2.47995 -2.4793312) to (2.47995 2.47995 2.4793312) with tilt (0 0 0) triclinic box = (-2.47995 -2.47995 -2.47995) to (2.47995 2.47995 2.47995) with tilt (0 0 0) triclinic box = (-2.47995 -2.47995 -2.47995) to (2.47995 2.47995 2.47995) with tilt (0 0 0) triclinic box = (-2.47995 -2.47995 -2.47995) to (2.47995 2.47995 2.47995) with tilt (0 0 0) triclinic box = (-2.47995 -2.47995 -2.47995) to (2.47995 2.47995 2.47995) 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) = 5.955 | 5.955 | 5.955 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 6.2105536e-15 -0.9992832 -11069.363 -11069.363 -11069.363 -2.2613818e-11 -1.9369021e-11 -1.6949992e-12 -23.044018 -10924.612 -10924.612 -10924.612 -2.2318103e-11 -1.9115737e-11 -1.6728342e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4805688 -2.47995 -2.47995) to (2.4805688 2.47995 2.47995) with tilt (0 0 0) triclinic box = (-2.4805688 -2.4805688 -2.47995) to (2.4805688 2.4805688 2.47995) with tilt (0 0 0) triclinic box = (-2.4805688 -2.4805688 -2.4805688) to (2.4805688 2.4805688 2.4805688) with tilt (0 0 0) triclinic box = (-2.4805688 -2.4805688 -2.4805688) to (2.4805688 2.4805688 2.4805688) with tilt (0 0 0) triclinic box = (-2.4805688 -2.4805688 -2.4805688) to (2.4805688 2.4805688 2.4805688) with tilt (0 0 0) triclinic box = (-2.4805688 -2.4805688 -2.4805688) to (2.4805688 2.4805688 2.4805688) 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) = 5.955 | 5.955 | 5.955 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 7.5778383e-15 -0.99912409 -11254.817 -11254.817 -11254.817 -3.3616023e-11 -3.1924266e-11 -6.6051566e-12 -23.040349 -11107.641 -11107.641 -11107.641 -3.3176435e-11 -3.1506801e-11 -6.5187827e-12 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4811875 -2.4805688 -2.4805688) to (2.4811875 2.4805688 2.4805688) with tilt (0 0 0) triclinic box = (-2.4811875 -2.4811875 -2.4805688) to (2.4811875 2.4811875 2.4805688) with tilt (0 0 0) triclinic box = (-2.4811875 -2.4811875 -2.4811875) to (2.4811875 2.4811875 2.4811875) with tilt (0 0 0) triclinic box = (-2.4811875 -2.4811875 -2.4811875) to (2.4811875 2.4811875 2.4811875) with tilt (0 0 0) triclinic box = (-2.4811875 -2.4811875 -2.4811875) to (2.4811875 2.4811875 2.4811875) with tilt (0 0 0) triclinic box = (-2.4811875 -2.4811875 -2.4811875) to (2.4811875 2.4811875 2.4811875) 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) = 5.955 | 5.955 | 5.955 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 1.0736073e-14 -0.99896226 -11439.181 -11439.181 -11439.181 3.5004226e-11 3.5380986e-11 -1.7125845e-11 -23.036617 -11289.594 -11289.594 -11289.594 3.4546485e-11 3.4918319e-11 -1.6901895e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 4 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4818062 -2.4811875 -2.4811875) to (2.4818062 2.4811875 2.4811875) with tilt (0 0 0) triclinic box = (-2.4818062 -2.4818062 -2.4811875) to (2.4818062 2.4818062 2.4811875) with tilt (0 0 0) triclinic box = (-2.4818062 -2.4818062 -2.4818062) to (2.4818062 2.4818062 2.4818062) with tilt (0 0 0) triclinic box = (-2.4818062 -2.4818062 -2.4818062) to (2.4818062 2.4818062 2.4818062) with tilt (0 0 0) triclinic box = (-2.4818062 -2.4818062 -2.4818062) to (2.4818062 2.4818062 2.4818062) with tilt (0 0 0) triclinic box = (-2.4818062 -2.4818062 -2.4818062) to (2.4818062 2.4818062 2.4818062) 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) = 5.955 | 5.955 | 5.955 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 1.0023545e-14 -0.99879773 -11622.46 -11622.46 -11622.46 -8.6136814e-13 1.5138003e-12 -3.9303617e-12 -23.032823 -11470.476 -11470.476 -11470.476 -8.5010426e-13 1.4940047e-12 -3.8789654e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.482425 -2.4818062 -2.4818062) to (2.482425 2.4818062 2.4818062) with tilt (0 0 0) triclinic box = (-2.482425 -2.482425 -2.4818062) to (2.482425 2.482425 2.4818062) with tilt (0 0 0) triclinic box = (-2.482425 -2.482425 -2.482425) to (2.482425 2.482425 2.482425) with tilt (0 0 0) triclinic box = (-2.482425 -2.482425 -2.482425) to (2.482425 2.482425 2.482425) with tilt (0 0 0) triclinic box = (-2.482425 -2.482425 -2.482425) to (2.482425 2.482425 2.482425) with tilt (0 0 0) triclinic box = (-2.482425 -2.482425 -2.482425) to (2.482425 2.482425 2.482425) 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) = 5.955 | 5.955 | 5.955 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 1.0437582e-14 -0.99863051 -11804.658 -11804.658 -11804.658 2.9376891e-12 3.0607904e-12 -1.8553826e-11 -23.028967 -11650.292 -11650.292 -11650.292 2.8992738e-12 3.0207653e-12 -1.8311203e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4830438 -2.482425 -2.482425) to (2.4830438 2.482425 2.482425) with tilt (0 0 0) triclinic box = (-2.4830438 -2.4830438 -2.482425) to (2.4830438 2.4830438 2.482425) with tilt (0 0 0) triclinic box = (-2.4830438 -2.4830438 -2.4830438) to (2.4830438 2.4830438 2.4830438) with tilt (0 0 0) triclinic box = (-2.4830438 -2.4830438 -2.4830438) to (2.4830438 2.4830438 2.4830438) with tilt (0 0 0) triclinic box = (-2.4830438 -2.4830438 -2.4830438) to (2.4830438 2.4830438 2.4830438) with tilt (0 0 0) triclinic box = (-2.4830438 -2.4830438 -2.4830438) to (2.4830438 2.4830438 2.4830438) 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) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.1762133e-15 -0.99846061 -11985.781 -11985.781 -11985.781 1.8923748e-11 1.7140606e-11 -1.6453722e-12 -23.025049 -11829.046 -11829.046 -11829.046 1.8676287e-11 1.6916463e-11 -1.6238561e-12 Loop time of 3.9e-07 on 1 procs for 0 steps with 4 atoms 256.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.9e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4836625 -2.4830438 -2.4830438) to (2.4836625 2.4830438 2.4830438) with tilt (0 0 0) triclinic box = (-2.4836625 -2.4836625 -2.4830438) to (2.4836625 2.4836625 2.4830438) with tilt (0 0 0) triclinic box = (-2.4836625 -2.4836625 -2.4836625) to (2.4836625 2.4836625 2.4836625) with tilt (0 0 0) triclinic box = (-2.4836625 -2.4836625 -2.4836625) to (2.4836625 2.4836625 2.4836625) with tilt (0 0 0) triclinic box = (-2.4836625 -2.4836625 -2.4836625) to (2.4836625 2.4836625 2.4836625) with tilt (0 0 0) triclinic box = (-2.4836625 -2.4836625 -2.4836625) to (2.4836625 2.4836625 2.4836625) 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) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.0028956e-15 -0.99828805 -12165.833 -12165.833 -12165.833 -2.0895953e-12 2.7513824e-12 -1.0997663e-11 -23.021069 -12006.744 -12006.744 -12006.744 -2.0622702e-12 2.7154033e-12 -1.085385e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 4 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4842812 -2.4836625 -2.4836625) to (2.4842812 2.4836625 2.4836625) with tilt (0 0 0) triclinic box = (-2.4842812 -2.4842812 -2.4836625) to (2.4842812 2.4842812 2.4836625) with tilt (0 0 0) triclinic box = (-2.4842812 -2.4842812 -2.4842812) to (2.4842812 2.4842812 2.4842812) with tilt (0 0 0) triclinic box = (-2.4842812 -2.4842812 -2.4842812) to (2.4842812 2.4842812 2.4842812) with tilt (0 0 0) triclinic box = (-2.4842812 -2.4842812 -2.4842812) to (2.4842812 2.4842812 2.4842812) with tilt (0 0 0) triclinic box = (-2.4842812 -2.4842812 -2.4842812) to (2.4842812 2.4842812 2.4842812) 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) = 5.955 | 5.955 | 5.955 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 7.8859588e-15 -0.99811283 -12344.82 -12344.82 -12344.82 -1.7446141e-11 -1.5444576e-11 -2.1133856e-11 -23.017029 -12183.39 -12183.39 -12183.39 -1.7218003e-11 -1.5242611e-11 -2.0857494e-11 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4849 -2.4842812 -2.4842812) to (2.4849 2.4842812 2.4842812) with tilt (0 0 0) triclinic box = (-2.4849 -2.4849 -2.4842812) to (2.4849 2.4849 2.4842812) with tilt (0 0 0) triclinic box = (-2.4849 -2.4849 -2.4849) to (2.4849 2.4849 2.4849) with tilt (0 0 0) triclinic box = (-2.4849 -2.4849 -2.4849) to (2.4849 2.4849 2.4849) with tilt (0 0 0) triclinic box = (-2.4849 -2.4849 -2.4849) to (2.4849 2.4849 2.4849) with tilt (0 0 0) triclinic box = (-2.4849 -2.4849 -2.4849) to (2.4849 2.4849 2.4849) 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) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.397675e-15 -0.99793497 -12522.747 -12522.747 -12522.747 4.4476773e-11 4.7214228e-11 2.7374552e-12 -23.012927 -12358.99 -12358.99 -12358.99 4.3895162e-11 4.659682e-11 2.7016582e-12 Loop time of 4.21e-07 on 1 procs for 0 steps with 4 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4855188 -2.4849 -2.4849) to (2.4855188 2.4849 2.4849) with tilt (0 0 0) triclinic box = (-2.4855188 -2.4855188 -2.4849) to (2.4855188 2.4855188 2.4849) with tilt (0 0 0) triclinic box = (-2.4855188 -2.4855188 -2.4855188) to (2.4855188 2.4855188 2.4855188) with tilt (0 0 0) triclinic box = (-2.4855188 -2.4855188 -2.4855188) to (2.4855188 2.4855188 2.4855188) with tilt (0 0 0) triclinic box = (-2.4855188 -2.4855188 -2.4855188) to (2.4855188 2.4855188 2.4855188) with tilt (0 0 0) triclinic box = (-2.4855188 -2.4855188 -2.4855188) to (2.4855188 2.4855188 2.4855188) 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) = 5.955 | 5.955 | 5.955 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 8.8873504e-15 -0.99775449 -12699.618 -12699.618 -12699.618 1.9586447e-11 1.7441681e-11 1.1000513e-11 -23.008765 -12533.548 -12533.548 -12533.548 1.9330321e-11 1.7213601e-11 1.0856663e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 4 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4861375 -2.4855188 -2.4855188) to (2.4861375 2.4855188 2.4855188) with tilt (0 0 0) triclinic box = (-2.4861375 -2.4861375 -2.4855188) to (2.4861375 2.4861375 2.4855188) with tilt (0 0 0) triclinic box = (-2.4861375 -2.4861375 -2.4861375) to (2.4861375 2.4861375 2.4861375) with tilt (0 0 0) triclinic box = (-2.4861375 -2.4861375 -2.4861375) to (2.4861375 2.4861375 2.4861375) with tilt (0 0 0) triclinic box = (-2.4861375 -2.4861375 -2.4861375) to (2.4861375 2.4861375 2.4861375) with tilt (0 0 0) triclinic box = (-2.4861375 -2.4861375 -2.4861375) to (2.4861375 2.4861375 2.4861375) 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) = 5.955 | 5.955 | 5.955 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 8.8584641e-15 -0.99757139 -12875.438 -12875.438 -12875.438 4.3451554e-12 3.3657307e-12 -5.3804632e-12 -23.004543 -12707.069 -12707.069 -12707.069 4.2883349e-12 3.3217179e-12 -5.3101043e-12 Loop time of 3.81e-07 on 1 procs for 0 steps with 4 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.4867563 -2.4861375 -2.4861375) to (2.4867563 2.4861375 2.4861375) with tilt (0 0 0) triclinic box = (-2.4867563 -2.4867563 -2.4861375) to (2.4867563 2.4867563 2.4861375) with tilt (0 0 0) triclinic box = (-2.4867563 -2.4867563 -2.4867563) to (2.4867563 2.4867563 2.4867563) with tilt (0 0 0) triclinic box = (-2.4867563 -2.4867563 -2.4867563) to (2.4867563 2.4867563 2.4867563) with tilt (0 0 0) triclinic box = (-2.4867563 -2.4867563 -2.4867563) to (2.4867563 2.4867563 2.4867563) with tilt (0 0 0) triclinic box = (-2.4867563 -2.4867563 -2.4867563) to (2.4867563 2.4867563 2.4867563) 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) = 5.955 | 5.955 | 5.955 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 8.3385108e-15 -0.99738569 -13050.212 -13050.212 -13050.212 -1.0522673e-11 -9.0933289e-12 -1.1297594e-11 -23.00026 -12879.558 -12879.558 -12879.558 -1.038507e-11 -8.9744179e-12 -1.1149859e-11 Loop time of 3.81e-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 | | 3.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.487375 -2.4867563 -2.4867563) to (2.487375 2.4867563 2.4867563) with tilt (0 0 0) triclinic box = (-2.487375 -2.487375 -2.4867563) to (2.487375 2.487375 2.4867563) with tilt (0 0 0) triclinic box = (-2.487375 -2.487375 -2.487375) to (2.487375 2.487375 2.487375) with tilt (0 0 0) triclinic box = (-2.487375 -2.487375 -2.487375) to (2.487375 2.487375 2.487375) with tilt (0 0 0) triclinic box = (-2.487375 -2.487375 -2.487375) to (2.487375 2.487375 2.487375) with tilt (0 0 0) triclinic box = (-2.487375 -2.487375 -2.487375) to (2.487375 2.487375 2.487375) 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) = 5.955 | 5.955 | 5.955 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 9.3013873e-15 -0.99719739 -13223.945 -13223.945 -13223.945 5.1590271e-12 2.7371233e-12 1.0513843e-11 -22.995918 -13051.019 -13051.019 -13051.019 5.0915639e-12 2.7013307e-12 1.0376356e-11 Loop time of 3.91e-07 on 1 procs for 0 steps with 4 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736 Ave neighs/atom = 184 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 5342.0841271507360943 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.462625 -2.487375 -2.487375) to (2.462625 2.487375 2.487375) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.487375) to (2.462625 2.462625 2.487375) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) with tilt (0 0 0) triclinic box = (-2.462625 -2.462625 -2.462625) to (2.462625 2.462625 2.462625) 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) = 7.08 | 7.08 | 7.08 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 -1.0025816 -5412.8667 -5412.8667 -5412.8667 1.0257031e-11 1.5341162e-11 -1.2072792e-11 -23.12008 -5342.0841 -5342.0841 -5342.0841 1.0122903e-11 1.5140549e-11 -1.1914919e-11 63 0 -1.0063513 -6.0193185e-06 -6.0193082e-06 -6.0193163e-06 -2.242719e-11 -1.892018e-11 -7.9614161e-12 -23.207012 -5.9406055e-06 -5.9405954e-06 -5.9406033e-06 -2.2133915e-11 -1.8672766e-11 -7.8573067e-12 Loop time of 0.00191762 on 1 procs for 63 steps with 4 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -23.1200804317324 -23.2070120384352 -23.2070120384353 Force two-norm initial, final = 16.122489 1.7709599e-08 Force max component initial, final = 9.3083231 1.0224649e-08 Final line search alpha, max atom move = 1 1.0224649e-08 Iterations, force evaluations = 63 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00087685 | 0.00087685 | 0.00087685 | 0.0 | 45.73 Bond | 1.0133e-05 | 1.0133e-05 | 1.0133e-05 | 0.0 | 0.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026665 | 0.00026665 | 0.00026665 | 0.0 | 13.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.506e-06 | 4.506e-06 | 4.506e-06 | 0.0 | 0.23 Other | | 0.0007595 | | | 39.61 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 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 : 63 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) = 5.955 | 5.955 | 5.955 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 63 1.8439086e-14 -1.0063513 -6.0192531e-06 -6.0192705e-06 -6.0192763e-06 2.0976297e-11 1.9997047e-11 -9.8438779e-12 -23.207012 -5.9405409e-06 -5.9405581e-06 -5.9405638e-06 2.0701995e-11 1.9735551e-11 -9.7151521e-12 64 1.7119945e-14 -1.0063513 -6.0193174e-06 -6.0193082e-06 -6.0193205e-06 -2.2788886e-11 -1.7867974e-11 -1.0065828e-11 -23.207012 -5.9406044e-06 -5.9405954e-06 -5.9406074e-06 -2.2490881e-11 -1.7634319e-11 -9.9341994e-12 Loop time of 7.4751e-05 on 1 procs for 1 steps with 4 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -23.2070120384353 -23.2070120384353 -23.2070120384353 Force two-norm initial, final = 8.434172e-13 7.8662643e-13 Force max component initial, final = 4.2521542e-13 3.9479531e-13 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 | 3.8371e-05 | 3.8371e-05 | 3.8371e-05 | 0.0 | 51.33 Bond | 7.32e-07 | 7.32e-07 | 7.32e-07 | 0.0 | 0.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2244e-05 | 1.2244e-05 | 1.2244e-05 | 0.0 | 16.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.34e-05 | | | 31.31 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 190 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (4.89504576787426, 0.0, 0.0) Angstrom Relaxed b = (7.16103354641065e-17, 4.89504576787426, 0.0) Angstrom Relaxed c = (2.73624581965797e-17, -1.45606956707698e-16, 4.89504576787426) Angstrom Energy per atom = -1.00635128125702 eV/atom ====================================== 4.89504576787426 4.89504576787426 4.89504576787426 7.16103354641065e-17 2.73624581965797e-17 -1.45606956707698e-16 -1.00635128125702 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