model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-2.475 -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 = 0.005 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_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.9199231e-15 -1.0699782 -5349.0887 -5349.0887 -5349.0887 2.3783441e-11 1.7806561e-11 -1.9969334e-11 -24.674283 -5279.1401 -5279.1401 -5279.1401 2.3472431e-11 1.757371e-11 -1.9708201e-11 Loop time of 2.044e-06 on 1 procs for 0 steps with 4 atoms 48.9% 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 | | 2.044e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.5901379e-15 -1.0699007 -5665.9352 -5665.9352 -5665.9352 -1.0462999e-12 1.012028e-12 -1.7478651e-11 -24.672497 -5591.8432 -5591.8432 -5591.8432 -1.0326177e-12 9.98794e-13 -1.7250088e-11 Loop time of 9.12e-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 | | 9.12e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 5.7580017e-15 -1.0698188 -5980.75 -5980.75 -5980.75 2.4034685e-11 2.1593143e-11 -2.556367e-11 -24.670609 -5902.5413 -5902.5413 -5902.5413 2.372039e-11 2.1310775e-11 -2.5229381e-11 Loop time of 7.31e-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 | | 7.31e-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 = (-2.4644812 -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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.6506936e-15 -1.0697325 -6293.5438 -6293.5438 -6293.5438 -2.560179e-11 -2.4451385e-11 -1.9388799e-11 -24.668617 -6211.2448 -6211.2448 -6211.2448 -2.5267002e-11 -2.4131641e-11 -1.9135257e-11 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 7.3660055e-15 -1.0696417 -6604.327 -6604.327 -6604.327 3.9266351e-11 3.9545942e-11 1.4578927e-11 -24.666524 -6517.964 -6517.964 -6517.964 3.8752876e-11 3.902881e-11 1.4388282e-11 Loop time of 7.22e-07 on 1 procs for 0 steps with 4 atoms 138.5% 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 | | 7.22e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 -1.0695465 -6913.1101 -6913.1101 -6913.1101 -1.8883268e-12 -1.8581779e-12 8.057799e-12 -24.664329 -6822.7092 -6822.7092 -6822.7092 -1.8636337e-12 -1.833879e-12 7.9524293e-12 Loop time of 7.92e-07 on 1 procs for 0 steps with 4 atoms 126.3% 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 | | 7.92e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.4677471e-15 -1.0694469 -7219.9036 -7219.9036 -7219.9036 1.7674053e-12 4.079091e-12 2.1347444e-11 -24.662032 -7125.4908 -7125.4908 -7125.4908 1.7442934e-12 4.0257498e-12 2.1068289e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 5.5461688e-15 -1.069343 -7524.7177 -7524.7177 -7524.7177 -4.9409982e-12 -9.0140103e-12 -1.2306337e-11 -24.659635 -7426.319 -7426.319 -7426.319 -4.8763861e-12 -8.8961365e-12 -1.214541e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.5929211e-15 -1.0692347 -7827.5628 -7827.5628 -7827.5628 8.0115526e-13 -4.5422194e-13 -2.6868281e-11 -24.657138 -7725.2039 -7725.2039 -7725.2039 7.9067876e-13 -4.482822e-13 -2.6516931e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 4 atoms 140.6% 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 | | 7.11e-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 = (-2.4681938 -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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 3.158235e-15 -1.0691221 -8128.4491 -8128.4491 -8128.4491 5.8012531e-13 2.236338e-12 -2.3541665e-11 -24.654542 -8022.1556 -8022.1556 -8022.1556 5.7253916e-13 2.207094e-12 -2.3233817e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.1596266e-15 -1.0690052 -8427.3869 -8427.3869 -8427.3869 2.8665082e-11 2.6961056e-11 -1.7919305e-11 -24.651846 -8317.1842 -8317.1842 -8317.1842 2.8290236e-11 2.6608493e-11 -1.7684979e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 4 atoms 144.5% 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 | | 6.92e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.4003458e-15 -1.0688841 -8724.3862 -8724.3862 -8724.3862 -2.10152e-11 -1.6960425e-11 -3.2674305e-11 -24.649053 -8610.2998 -8610.2998 -8610.2998 -2.074039e-11 -1.6738638e-11 -3.2247031e-11 Loop time of 1.162e-06 on 1 procs for 0 steps with 4 atoms 86.1% 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 | | 1.162e-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 = (-2.47005 -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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 7.5104369e-15 -1.0687587 -9019.4572 -9019.4572 -9019.4572 4.8534772e-11 4.602356e-11 7.2897128e-12 -24.646161 -8901.5122 -8901.5122 -8901.5122 4.7900096e-11 4.5421722e-11 7.1943872e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 6.1720386e-15 -1.0686291 -9312.6099 -9312.6099 -9312.6099 7.2292958e-12 6.8107419e-12 1.8170636e-11 -24.643172 -9190.8314 -9190.8314 -9190.8314 7.1347603e-12 6.7216796e-12 1.7933023e-11 Loop time of 6.92e-07 on 1 procs for 0 steps with 4 atoms 144.5% 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 | | 6.92e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 5.4787675e-15 -1.0684952 -9603.8544 -9603.8544 -9603.8544 -2.1175503e-11 -1.8895648e-11 -2.1269333e-11 -24.640086 -9478.2673 -9478.2673 -9478.2673 -2.0898597e-11 -1.8648555e-11 -2.0991199e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.3618307e-15 -1.0683573 -9893.2004 -9893.2004 -9893.2004 -7.0020002e-13 8.747513e-13 -1.3561139e-11 -24.636904 -9763.8297 -9763.8297 -9763.8297 -6.9104369e-13 8.6331241e-13 -1.3383803e-11 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.9102943e-15 -1.0682151 -10180.658 -10180.658 -10180.658 -1.7951335e-11 -2.2837096e-11 -1.3614748e-11 -24.633626 -10047.528 -10047.528 -10047.528 -1.771659e-11 -2.2538461e-11 -1.3436712e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.5997666e-15 -1.0680688 -10466.237 -10466.237 -10466.237 -4.8283142e-12 -8.0571497e-13 -2.432084e-11 -24.630253 -10329.373 -10329.373 -10329.373 -4.7651756e-12 -7.9517885e-13 -2.4002803e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 3.5819007e-15 -1.0679184 -10749.947 -10749.947 -10749.947 -3.7939714e-11 -3.4535162e-11 -1.3033038e-11 -24.626785 -10609.373 -10609.373 -10609.373 -3.7443587e-11 -3.4083554e-11 -1.2862608e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 4 atoms 284.9% 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 | | 7.02e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.2627598e-15 -1.067764 -11031.799 -11031.799 -11031.799 1.1449055e-11 1.1522644e-11 8.3175452e-12 -24.623222 -10887.539 -10887.539 -10887.539 1.1299339e-11 1.1371966e-11 8.2087788e-12 Loop time of 8.22e-07 on 1 procs for 0 steps with 4 atoms 121.7% 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 | | 8.22e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.7634556e-15 -1.0676054 -11311.8 -11311.8 -11311.8 -8.7256816e-12 -2.7883228e-12 -3.0570193e-11 -24.619566 -11163.879 -11163.879 -11163.879 -8.6115781e-12 -2.7518606e-12 -3.0170435e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 2.6966561e-15 -1.0674429 -11589.963 -11589.963 -11589.963 -4.651797e-11 -4.2834106e-11 1.6101763e-11 -24.615817 -11438.404 -11438.404 -11438.404 -4.5909667e-11 -4.2273976e-11 1.5891205e-11 Loop time of 7.02e-07 on 1 procs for 0 steps with 4 atoms 142.5% 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 | | 7.02e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.5351485e-15 -1.0672763 -11866.295 -11866.295 -11866.295 3.8082056e-11 3.6519324e-11 -3.4846456e-12 -24.611975 -11711.122 -11711.122 -11711.122 3.7584067e-11 3.604177e-11 -3.4390778e-12 Loop time of 7.11e-07 on 1 procs for 0 steps with 4 atoms 140.6% 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 | | 7.11e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 4.0248239e-15 -1.0671057 -12140.806 -12140.806 -12140.806 -2.2752202e-11 -2.0830737e-11 -5.1754616e-12 -24.608041 -11982.044 -11982.044 -11982.044 -2.2454677e-11 -2.0558339e-11 -5.1077834e-12 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 6.5090454e-15 -1.0669311 -12413.507 -12413.507 -12413.507 2.1399661e-13 -4.9040891e-13 2.5917368e-12 -24.604016 -12251.178 -12251.178 -12251.178 2.1119824e-13 -4.8399596e-13 2.5578453e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 -1.0667526 -12684.405 -12684.405 -12684.405 6.4784496e-12 4.9261561e-12 -1.7902855e-11 -24.599899 -12518.535 -12518.535 -12518.535 6.3937327e-12 4.861738e-12 -1.7668744e-11 Loop time of 6.21e-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 | | 6.21e-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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.0360551e-14 -1.0665701 -12953.512 -12953.512 -12953.512 -1.8004203e-12 -3.1715097e-12 2.0299245e-12 -24.595691 -12784.123 -12784.123 -12784.123 -1.7768767e-12 -3.1300367e-12 2.0033797e-12 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 163.7% 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 | | 6.11e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.1092338e-14 -1.0663838 -13220.836 -13220.836 -13220.836 -9.7565097e-13 -1.5944529e-12 -4.4561647e-12 -24.591394 -13047.951 -13047.951 -13047.951 -9.6289264e-13 -1.5736027e-12 -4.3978926e-12 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 8.7718052e-15 -1.0661935 -13486.387 -13486.387 -13486.387 -2.5948502e-11 -2.4316719e-11 -9.814401e-12 -24.587006 -13310.029 -13310.029 -13310.029 -2.560918e-11 -2.3998736e-11 -9.6860607e-12 Loop time of 6.31e-07 on 1 procs for 0 steps with 4 atoms 158.5% 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 | | 6.31e-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 = (-2.4805688 -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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 9.8983707e-15 -1.0659994 -13750.173 -13750.173 -13750.173 -4.851908e-11 -4.393732e-11 -1.4679003e-11 -24.58253 -13570.365 -13570.365 -13570.365 -4.7884609e-11 -4.3362764e-11 -1.448705e-11 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.4029111e-14 -1.0658014 -14012.204 -14012.204 -14012.204 4.7182867e-11 4.68929e-11 -9.0619826e-12 -24.577964 -13828.97 -13828.97 -13828.97 4.656587e-11 4.6279694e-11 -8.9434815e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.356693e-14 -1.0655996 -14272.49 -14272.49 -14272.49 7.7858218e-14 3.6563796e-13 -6.4533622e-12 -24.573311 -14085.852 -14085.852 -14085.852 7.6840087e-14 3.6085661e-13 -6.3689733e-12 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.3528415e-14 -1.065394 -14531.038 -14531.038 -14531.038 1.1433648e-12 -1.9243193e-12 -8.6702699e-12 -24.56857 -14341.02 -14341.02 -14341.02 1.1284133e-12 -1.8991555e-12 -8.5568911e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.2469251e-14 -1.0651846 -14787.86 -14787.86 -14787.86 2.0652767e-11 2.1029667e-11 -4.2630097e-12 -24.563741 -14594.483 -14594.483 -14594.483 2.0382696e-11 2.0754668e-11 -4.2072635e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.2295933e-14 -1.0649715 -15042.962 -15042.962 -15042.962 -2.0846786e-12 -2.6363318e-12 -4.5076258e-12 -24.558826 -14846.249 -14846.249 -14846.249 -2.0574178e-12 -2.6018572e-12 -4.4486808e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.0514612e-14 -1.0647546 -15296.355 -15296.355 -15296.355 -1.9800461e-11 -1.6650232e-11 -2.0721162e-11 -24.553825 -15096.329 -15096.329 -15096.329 -1.9541536e-11 -1.6432501e-11 -2.0450197e-11 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.232482e-14 -1.064534 -15548.048 -15548.048 -15548.048 5.9473864e-11 5.7470848e-11 1.3479119e-11 -24.548737 -15344.73 -15344.73 -15344.73 5.869614e-11 5.6719317e-11 1.3302856e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.1689321e-14 -1.0643097 -15798.049 -15798.049 -15798.049 2.5818632e-11 2.4269416e-11 9.0657102e-12 -24.543565 -15591.462 -15591.462 -15591.462 2.5481009e-11 2.3952052e-11 8.9471603e-12 Loop time of 6.41e-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 | | 6.41e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.1612291e-14 -1.0640817 -16046.367 -16046.367 -16046.367 1.6286489e-11 1.6355118e-11 -8.4589351e-12 -24.538307 -15836.533 -15836.533 -15836.533 1.6073515e-11 1.6141246e-11 -8.3483199e-12 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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.052424e-14 -1.0638501 -16293.011 -16293.011 -16293.011 -1.1413686e-11 -1.2229264e-11 -1.4081826e-11 -24.532965 -16079.951 -16079.951 -16079.951 -1.1264432e-11 -1.2069345e-11 -1.3897682e-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: 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 arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 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 1.2045585e-14 -1.0636148 -16537.99 -16537.99 -16537.99 8.4663845e-12 5.9456075e-12 1.6313098e-11 -24.52754 -16321.727 -16321.727 -16321.727 8.3556718e-12 5.8678583e-12 1.6099776e-11 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: 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 5279.1401125537595362 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 arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 7.08 | 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 -1.0699782 -5349.0887 -5349.0887 -5349.0887 1.3787677e-11 9.8696689e-12 -2.1438083e-11 -24.674283 -5279.1401 -5279.1401 -5279.1401 1.360738e-11 9.7406059e-12 -2.1157743e-11 42 0 -1.0705874 -7.1554663e-06 -7.155431e-06 -7.1554316e-06 7.1889183e-12 9.1451699e-12 6.9428553e-13 -24.688333 -7.0618962e-06 -7.0618614e-06 -7.0618619e-06 7.0949107e-12 9.0255809e-12 6.8520655e-13 Loop time of 0.00164204 on 1 procs for 42 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 = -24.6742825225526 -24.6883329118749 -24.6883329118751 Force two-norm initial, final = 15.932523 2.1141991e-08 Force max component initial, final = 9.1986462 1.2206374e-08 Final line search alpha, max atom move = 1 1.2206374e-08 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00071138 | 0.00071138 | 0.00071138 | 0.0 | 43.32 Bond | 6.131e-06 | 6.131e-06 | 6.131e-06 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021952 | 0.00021952 | 0.00021952 | 0.0 | 13.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.761e-06 | 4.761e-06 | 4.761e-06 | 0.0 | 0.29 Other | | 0.0007002 | | | 42.64 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 arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 42 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 42 1.0312408e-14 -1.0705874 -7.1554987e-06 -7.1554691e-06 -7.1554659e-06 -3.265184e-11 -3.3135798e-11 -1.2905543e-11 -24.688333 -7.0619281e-06 -7.061899e-06 -7.0618957e-06 -3.2224861e-11 -3.270249e-11 -1.2736781e-11 43 1.0360551e-14 -1.0705874 -7.1555291e-06 -7.1554661e-06 -7.1554598e-06 -2.6377745e-11 -2.8564745e-11 2.7526379e-12 -24.688333 -7.0619581e-06 -7.061896e-06 -7.0618897e-06 -2.603281e-11 -2.8191211e-11 2.7166424e-12 Loop time of 8.3376e-05 on 1 procs for 1 steps with 4 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -24.6883329118751 -24.6883329118751 -24.6883329118751 Force two-norm initial, final = 4.962081e-13 4.8100167e-13 Force max component initial, final = 2.3780977e-13 2.3891999e-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 | 4.0757e-05 | 4.0757e-05 | 4.0757e-05 | 0.0 | 48.88 Bond | 7.72e-07 | 7.72e-07 | 7.72e-07 | 0.0 | 0.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4044e-05 | 1.4044e-05 | 1.4044e-05 | 0.0 | 16.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.78e-05 | | | 33.35 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 = (4.90546963557621, 0.0, 0.0) Angstrom Relaxed b = (-5.74961501609597e-17, 4.90546963557621, 0.0) Angstrom Relaxed c = (-5.48834164673506e-17, -2.36024237778445e-16, 4.90546963557621) Angstrom Energy per atom = -1.07058743352298 eV/atom ====================================== 4.90546963557621 4.90546963557621 4.90546963557621 -5.74961501609597e-17 -5.48834164673506e-17 -2.36024237778445e-16 -1.07058743352298 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:00 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0