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 = (-2.875 -2.875 -2.875) to (2.875 2.875 2.875) 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 = 0.006 seconds Changing box ... triclinic box = (-2.875 -2.875 -2.875) to (2.875 2.875 2.875) 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 = (-2.860625 -2.875 -2.875) to (2.860625 2.875 2.875) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.875) to (2.860625 2.860625 2.875) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) 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) = 5.932 | 5.932 | 5.932 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 1.9076991e-15 -1.0380321 -4023.8115 -4023.8115 -4023.8115 4.3338244e-12 9.8106355e-12 9.2185479e-12 -23.93759 -3971.1932 -3971.1932 -3971.1932 4.2771522e-12 9.6823445e-12 9.0979994e-12 Loop time of 1.744e-06 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 | | 1.744e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8613438 -2.860625 -2.860625) to (2.8613438 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.8613438 -2.8613438 -2.860625) to (2.8613438 2.8613438 2.860625) with tilt (0 0 0) triclinic box = (-2.8613438 -2.8613438 -2.8613438) to (2.8613438 2.8613438 2.8613438) with tilt (0 0 0) triclinic box = (-2.8613438 -2.8613438 -2.8613438) to (2.8613438 2.8613438 2.8613438) with tilt (0 0 0) triclinic box = (-2.8613438 -2.8613438 -2.8613438) to (2.8613438 2.8613438 2.8613438) with tilt (0 0 0) triclinic box = (-2.8613438 -2.8613438 -2.8613438) to (2.8613438 2.8613438 2.8613438) 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) = 5.932 | 5.932 | 5.932 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 4.4581183e-15 -1.0379413 -4216.1666 -4216.1666 -4216.1666 -2.2859231e-11 -1.7731242e-11 -1.85261e-11 -23.935496 -4161.0329 -4161.0329 -4161.0329 -2.2560307e-11 -1.7499375e-11 -1.8283839e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8620625 -2.8613438 -2.8613438) to (2.8620625 2.8613438 2.8613438) with tilt (0 0 0) triclinic box = (-2.8620625 -2.8620625 -2.8613438) to (2.8620625 2.8620625 2.8613438) with tilt (0 0 0) triclinic box = (-2.8620625 -2.8620625 -2.8620625) to (2.8620625 2.8620625 2.8620625) with tilt (0 0 0) triclinic box = (-2.8620625 -2.8620625 -2.8620625) to (2.8620625 2.8620625 2.8620625) with tilt (0 0 0) triclinic box = (-2.8620625 -2.8620625 -2.8620625) to (2.8620625 2.8620625 2.8620625) with tilt (0 0 0) triclinic box = (-2.8620625 -2.8620625 -2.8620625) to (2.8620625 2.8620625 2.8620625) 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) = 5.932 | 5.932 | 5.932 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 1.9233459e-15 -1.0378463 -4407.2817 -4407.2817 -4407.2817 2.1847262e-11 1.1438357e-11 1.108621e-11 -23.933305 -4349.6489 -4349.6489 -4349.6489 2.1561571e-11 1.1288781e-11 1.0941239e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8627813 -2.8620625 -2.8620625) to (2.8627813 2.8620625 2.8620625) with tilt (0 0 0) triclinic box = (-2.8627813 -2.8627813 -2.8620625) to (2.8627813 2.8627813 2.8620625) with tilt (0 0 0) triclinic box = (-2.8627813 -2.8627813 -2.8627813) to (2.8627813 2.8627813 2.8627813) with tilt (0 0 0) triclinic box = (-2.8627813 -2.8627813 -2.8627813) to (2.8627813 2.8627813 2.8627813) with tilt (0 0 0) triclinic box = (-2.8627813 -2.8627813 -2.8627813) to (2.8627813 2.8627813 2.8627813) with tilt (0 0 0) triclinic box = (-2.8627813 -2.8627813 -2.8627813) to (2.8627813 2.8627813 2.8627813) 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) = 5.932 | 5.932 | 5.932 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 1.9064955e-15 -1.037747 -4597.1633 -4597.1633 -4597.1633 1.6836398e-12 -1.6656604e-11 -1.6746501e-11 -23.931015 -4537.0474 -4537.0474 -4537.0474 1.6616233e-12 -1.643879e-11 -1.6527512e-11 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8635 -2.8627813 -2.8627813) to (2.8635 2.8627813 2.8627813) with tilt (0 0 0) triclinic box = (-2.8635 -2.8635 -2.8627813) to (2.8635 2.8635 2.8627813) with tilt (0 0 0) triclinic box = (-2.8635 -2.8635 -2.8635) to (2.8635 2.8635 2.8635) with tilt (0 0 0) triclinic box = (-2.8635 -2.8635 -2.8635) to (2.8635 2.8635 2.8635) with tilt (0 0 0) triclinic box = (-2.8635 -2.8635 -2.8635) to (2.8635 2.8635 2.8635) with tilt (0 0 0) triclinic box = (-2.8635 -2.8635 -2.8635) to (2.8635 2.8635 2.8635) 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) = 5.932 | 5.932 | 5.932 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 3.2304508e-15 -1.0376435 -4785.8178 -4785.8178 -4785.8178 5.3512529e-13 3.1773866e-12 2.5306165e-12 -23.928627 -4723.235 -4723.235 -4723.235 5.281276e-13 3.1358368e-12 2.4975243e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8642188 -2.8635 -2.8635) to (2.8642188 2.8635 2.8635) with tilt (0 0 0) triclinic box = (-2.8642188 -2.8642188 -2.8635) to (2.8642188 2.8642188 2.8635) with tilt (0 0 0) triclinic box = (-2.8642188 -2.8642188 -2.8642188) to (2.8642188 2.8642188 2.8642188) with tilt (0 0 0) triclinic box = (-2.8642188 -2.8642188 -2.8642188) to (2.8642188 2.8642188 2.8642188) with tilt (0 0 0) triclinic box = (-2.8642188 -2.8642188 -2.8642188) to (2.8642188 2.8642188 2.8642188) with tilt (0 0 0) triclinic box = (-2.8642188 -2.8642188 -2.8642188) to (2.8642188 2.8642188 2.8642188) 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) = 5.932 | 5.932 | 5.932 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 2.8982584e-15 -1.0375358 -4973.2517 -4973.2517 -4973.2517 4.7458228e-12 -1.9234624e-13 8.6684038e-13 -23.926143 -4908.2178 -4908.2178 -4908.2178 4.683763e-12 -1.8983098e-13 8.5550494e-13 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8649375 -2.8642188 -2.8642188) to (2.8649375 2.8642188 2.8642188) with tilt (0 0 0) triclinic box = (-2.8649375 -2.8649375 -2.8642188) to (2.8649375 2.8649375 2.8642188) with tilt (0 0 0) triclinic box = (-2.8649375 -2.8649375 -2.8649375) to (2.8649375 2.8649375 2.8649375) with tilt (0 0 0) triclinic box = (-2.8649375 -2.8649375 -2.8649375) to (2.8649375 2.8649375 2.8649375) with tilt (0 0 0) triclinic box = (-2.8649375 -2.8649375 -2.8649375) to (2.8649375 2.8649375 2.8649375) with tilt (0 0 0) triclinic box = (-2.8649375 -2.8649375 -2.8649375) to (2.8649375 2.8649375 2.8649375) 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) = 5.932 | 5.932 | 5.932 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 4.5399628e-15 -1.0374239 -5159.4712 -5159.4712 -5159.4712 -2.454157e-11 -1.9576364e-11 -1.9666058e-11 -23.923563 -5092.0021 -5092.0021 -5092.0021 -2.4220646e-11 -1.9320369e-11 -1.940889e-11 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8656563 -2.8649375 -2.8649375) to (2.8656563 2.8649375 2.8649375) with tilt (0 0 0) triclinic box = (-2.8656563 -2.8656563 -2.8649375) to (2.8656563 2.8656563 2.8649375) with tilt (0 0 0) triclinic box = (-2.8656563 -2.8656563 -2.8656563) to (2.8656563 2.8656563 2.8656563) with tilt (0 0 0) triclinic box = (-2.8656563 -2.8656563 -2.8656563) to (2.8656563 2.8656563 2.8656563) with tilt (0 0 0) triclinic box = (-2.8656563 -2.8656563 -2.8656563) to (2.8656563 2.8656563 2.8656563) with tilt (0 0 0) triclinic box = (-2.8656563 -2.8656563 -2.8656563) to (2.8656563 2.8656563 2.8656563) 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) = 5.932 | 5.932 | 5.932 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 3.5626432e-15 -1.0373078 -5344.4826 -5344.4826 -5344.4826 6.3071493e-12 2.2509071e-12 1.6926617e-12 -23.920886 -5274.5943 -5274.5943 -5274.5943 6.2246724e-12 2.2214726e-12 1.6705272e-12 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.866375 -2.8656563 -2.8656563) to (2.866375 2.8656563 2.8656563) with tilt (0 0 0) triclinic box = (-2.866375 -2.866375 -2.8656563) to (2.866375 2.866375 2.8656563) with tilt (0 0 0) triclinic box = (-2.866375 -2.866375 -2.866375) to (2.866375 2.866375 2.866375) with tilt (0 0 0) triclinic box = (-2.866375 -2.866375 -2.866375) to (2.866375 2.866375 2.866375) with tilt (0 0 0) triclinic box = (-2.866375 -2.866375 -2.866375) to (2.866375 2.866375 2.866375) with tilt (0 0 0) triclinic box = (-2.866375 -2.866375 -2.866375) to (2.866375 2.866375 2.866375) 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) = 5.932 | 5.932 | 5.932 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 8.6977841e-15 -1.0371876 -5528.2924 -5528.2924 -5528.2924 -2.936133e-11 -3.5380985e-11 -3.5404015e-11 -23.918114 -5456.0004 -5456.0004 -5456.0004 -2.897738e-11 -3.4918318e-11 -3.4941046e-11 Loop time of 6.22e-07 on 1 procs for 0 steps with 4 atoms 160.8% 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 | | 6.22e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8670937 -2.866375 -2.866375) to (2.8670937 2.866375 2.866375) with tilt (0 0 0) triclinic box = (-2.8670937 -2.8670937 -2.866375) to (2.8670937 2.8670937 2.866375) with tilt (0 0 0) triclinic box = (-2.8670937 -2.8670937 -2.8670937) to (2.8670937 2.8670937 2.8670937) with tilt (0 0 0) triclinic box = (-2.8670937 -2.8670937 -2.8670937) to (2.8670937 2.8670937 2.8670937) with tilt (0 0 0) triclinic box = (-2.8670937 -2.8670937 -2.8670937) to (2.8670937 2.8670937 2.8670937) with tilt (0 0 0) triclinic box = (-2.8670937 -2.8670937 -2.8670937) to (2.8670937 2.8670937 2.8670937) 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) = 5.932 | 5.932 | 5.932 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 6.0859815e-15 -1.0370633 -5710.9067 -5710.9067 -5710.9067 1.0678931e-11 5.9371431e-12 5.4820133e-12 -23.915248 -5636.2267 -5636.2267 -5636.2267 1.0539286e-11 5.8595047e-12 5.4103264e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8678125 -2.8670937 -2.8670937) to (2.8678125 2.8670937 2.8670937) with tilt (0 0 0) triclinic box = (-2.8678125 -2.8678125 -2.8670937) to (2.8678125 2.8678125 2.8670937) with tilt (0 0 0) triclinic box = (-2.8678125 -2.8678125 -2.8678125) to (2.8678125 2.8678125 2.8678125) with tilt (0 0 0) triclinic box = (-2.8678125 -2.8678125 -2.8678125) to (2.8678125 2.8678125 2.8678125) with tilt (0 0 0) triclinic box = (-2.8678125 -2.8678125 -2.8678125) to (2.8678125 2.8678125 2.8678125) with tilt (0 0 0) triclinic box = (-2.8678125 -2.8678125 -2.8678125) to (2.8678125 2.8678125 2.8678125) 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) = 5.932 | 5.932 | 5.932 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 6.4548836e-15 -1.0369349 -5892.3318 -5892.3318 -5892.3318 -1.8600307e-11 -1.1765716e-11 -1.1954785e-11 -23.912287 -5815.2794 -5815.2794 -5815.2794 -1.8357075e-11 -1.1611859e-11 -1.1798455e-11 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8685313 -2.8678125 -2.8678125) to (2.8685313 2.8678125 2.8678125) with tilt (0 0 0) triclinic box = (-2.8685313 -2.8685313 -2.8678125) to (2.8685313 2.8685313 2.8678125) with tilt (0 0 0) triclinic box = (-2.8685313 -2.8685313 -2.8685313) to (2.8685313 2.8685313 2.8685313) with tilt (0 0 0) triclinic box = (-2.8685313 -2.8685313 -2.8685313) to (2.8685313 2.8685313 2.8685313) with tilt (0 0 0) triclinic box = (-2.8685313 -2.8685313 -2.8685313) to (2.8685313 2.8685313 2.8685313) with tilt (0 0 0) triclinic box = (-2.8685313 -2.8685313 -2.8685313) to (2.8685313 2.8685313 2.8685313) 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) = 5.932 | 5.932 | 5.932 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 6.769022e-15 -1.0368024 -6072.574 -6072.574 -6072.574 5.9103503e-13 1.4041869e-13 -5.0806035e-13 -23.909232 -5993.1645 -5993.1645 -5993.1645 5.8330622e-13 1.3858247e-13 -5.0141658e-13 Loop time of 6.62e-07 on 1 procs for 0 steps with 4 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.86925 -2.8685313 -2.8685313) to (2.86925 2.8685313 2.8685313) with tilt (0 0 0) triclinic box = (-2.86925 -2.86925 -2.8685313) to (2.86925 2.86925 2.8685313) with tilt (0 0 0) triclinic box = (-2.86925 -2.86925 -2.86925) to (2.86925 2.86925 2.86925) with tilt (0 0 0) triclinic box = (-2.86925 -2.86925 -2.86925) to (2.86925 2.86925 2.86925) with tilt (0 0 0) triclinic box = (-2.86925 -2.86925 -2.86925) to (2.86925 2.86925 2.86925) with tilt (0 0 0) triclinic box = (-2.86925 -2.86925 -2.86925) to (2.86925 2.86925 2.86925) 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) = 5.932 | 5.932 | 5.932 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 7.7318986e-15 -1.0366659 -6251.6392 -6251.6392 -6251.6392 -2.5498734e-11 -1.0750542e-11 -1.0179084e-11 -23.906084 -6169.8882 -6169.8882 -6169.8882 -2.5165293e-11 -1.060996e-11 -1.0045975e-11 Loop time of 6.12e-07 on 1 procs for 0 steps with 4 atoms 163.4% 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 | | 6.12e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8699687 -2.86925 -2.86925) to (2.8699687 2.86925 2.86925) with tilt (0 0 0) triclinic box = (-2.8699687 -2.8699687 -2.86925) to (2.8699687 2.8699687 2.86925) with tilt (0 0 0) triclinic box = (-2.8699687 -2.8699687 -2.8699687) to (2.8699687 2.8699687 2.8699687) with tilt (0 0 0) triclinic box = (-2.8699687 -2.8699687 -2.8699687) to (2.8699687 2.8699687 2.8699687) with tilt (0 0 0) triclinic box = (-2.8699687 -2.8699687 -2.8699687) to (2.8699687 2.8699687 2.8699687) with tilt (0 0 0) triclinic box = (-2.8699687 -2.8699687 -2.8699687) to (2.8699687 2.8699687 2.8699687) 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) = 5.932 | 5.932 | 5.932 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 5.5774623e-15 -1.0365254 -6429.5338 -6429.5338 -6429.5338 6.2519932e-12 4.8333452e-12 3.8009059e-12 -23.902843 -6345.4565 -6345.4565 -6345.4565 6.1702375e-12 4.7701408e-12 3.7512025e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8706875 -2.8699687 -2.8699687) to (2.8706875 2.8699687 2.8699687) with tilt (0 0 0) triclinic box = (-2.8706875 -2.8706875 -2.8699687) to (2.8706875 2.8706875 2.8699687) with tilt (0 0 0) triclinic box = (-2.8706875 -2.8706875 -2.8706875) to (2.8706875 2.8706875 2.8706875) with tilt (0 0 0) triclinic box = (-2.8706875 -2.8706875 -2.8706875) to (2.8706875 2.8706875 2.8706875) with tilt (0 0 0) triclinic box = (-2.8706875 -2.8706875 -2.8706875) to (2.8706875 2.8706875 2.8706875) with tilt (0 0 0) triclinic box = (-2.8706875 -2.8706875 -2.8706875) to (2.8706875 2.8706875 2.8706875) 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) = 5.932 | 5.932 | 5.932 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 4.9588141e-15 -1.0363808 -6606.2638 -6606.2638 -6606.2638 8.2787847e-14 -7.5145892e-13 -6.0626177e-13 -23.89951 -6519.8755 -6519.8755 -6519.8755 8.1705253e-14 -7.4163229e-13 -5.9833385e-13 Loop time of 6.32e-07 on 1 procs for 0 steps with 4 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8714063 -2.8706875 -2.8706875) to (2.8714063 2.8706875 2.8706875) with tilt (0 0 0) triclinic box = (-2.8714063 -2.8714063 -2.8706875) to (2.8714063 2.8714063 2.8706875) with tilt (0 0 0) triclinic box = (-2.8714063 -2.8714063 -2.8714063) to (2.8714063 2.8714063 2.8714063) with tilt (0 0 0) triclinic box = (-2.8714063 -2.8714063 -2.8714063) to (2.8714063 2.8714063 2.8714063) with tilt (0 0 0) triclinic box = (-2.8714063 -2.8714063 -2.8714063) to (2.8714063 2.8714063 2.8714063) with tilt (0 0 0) triclinic box = (-2.8714063 -2.8714063 -2.8714063) to (2.8714063 2.8714063 2.8714063) 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) = 5.932 | 5.932 | 5.932 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 -1.0362323 -6781.8353 -6781.8353 -6781.8353 -3.0544872e-14 3.8588355e-12 3.5126602e-12 -23.896085 -6693.1511 -6693.1511 -6693.1511 -3.0145445e-14 3.8083745e-12 3.4667261e-12 Loop time of 6.12e-07 on 1 procs for 0 steps with 4 atoms 163.4% 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 | | 6.12e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.872125 -2.8714063 -2.8714063) to (2.872125 2.8714063 2.8714063) with tilt (0 0 0) triclinic box = (-2.872125 -2.872125 -2.8714063) to (2.872125 2.872125 2.8714063) with tilt (0 0 0) triclinic box = (-2.872125 -2.872125 -2.872125) to (2.872125 2.872125 2.872125) with tilt (0 0 0) triclinic box = (-2.872125 -2.872125 -2.872125) to (2.872125 2.872125 2.872125) with tilt (0 0 0) triclinic box = (-2.872125 -2.872125 -2.872125) to (2.872125 2.872125 2.872125) with tilt (0 0 0) triclinic box = (-2.872125 -2.872125 -2.872125) to (2.872125 2.872125 2.872125) 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) = 5.932 | 5.932 | 5.932 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 6.3838714e-15 -1.0360798 -6956.2544 -6956.2544 -6956.2544 1.0480473e-11 1.202056e-11 1.1598339e-11 -23.892568 -6865.2893 -6865.2893 -6865.2893 1.0343423e-11 1.186337e-11 1.1446671e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8728437 -2.872125 -2.872125) to (2.8728437 2.872125 2.872125) with tilt (0 0 0) triclinic box = (-2.8728437 -2.8728437 -2.872125) to (2.8728437 2.8728437 2.872125) with tilt (0 0 0) triclinic box = (-2.8728437 -2.8728437 -2.8728437) to (2.8728437 2.8728437 2.8728437) with tilt (0 0 0) triclinic box = (-2.8728437 -2.8728437 -2.8728437) to (2.8728437 2.8728437 2.8728437) with tilt (0 0 0) triclinic box = (-2.8728437 -2.8728437 -2.8728437) to (2.8728437 2.8728437 2.8728437) with tilt (0 0 0) triclinic box = (-2.8728437 -2.8728437 -2.8728437) to (2.8728437 2.8728437 2.8728437) 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) = 5.932 | 5.932 | 5.932 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 7.6211677e-15 -1.0359234 -7129.527 -7129.527 -7129.527 4.460485e-13 -8.2601575e-13 -6.6335418e-13 -23.888961 -7036.2961 -7036.2961 -7036.2961 4.4021565e-13 -8.1521416e-13 -6.5467968e-13 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8735625 -2.8728437 -2.8728437) to (2.8735625 2.8728437 2.8728437) with tilt (0 0 0) triclinic box = (-2.8735625 -2.8735625 -2.8728437) to (2.8735625 2.8735625 2.8728437) with tilt (0 0 0) triclinic box = (-2.8735625 -2.8735625 -2.8735625) to (2.8735625 2.8735625 2.8735625) with tilt (0 0 0) triclinic box = (-2.8735625 -2.8735625 -2.8735625) to (2.8735625 2.8735625 2.8735625) with tilt (0 0 0) triclinic box = (-2.8735625 -2.8735625 -2.8735625) to (2.8735625 2.8735625 2.8735625) with tilt (0 0 0) triclinic box = (-2.8735625 -2.8735625 -2.8735625) to (2.8735625 2.8735625 2.8735625) 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) = 5.932 | 5.932 | 5.932 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 7.8907732e-15 -1.0357631 -7301.6592 -7301.6592 -7301.6592 -8.7974524e-12 -3.860314e-12 -4.2768215e-12 -23.885264 -7206.1774 -7206.1774 -7206.1774 -8.6824104e-12 -3.8098337e-12 -4.2208947e-12 Loop time of 6.91e-07 on 1 procs for 0 steps with 4 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8742813 -2.8735625 -2.8735625) to (2.8742813 2.8735625 2.8735625) with tilt (0 0 0) triclinic box = (-2.8742813 -2.8742813 -2.8735625) to (2.8742813 2.8742813 2.8735625) with tilt (0 0 0) triclinic box = (-2.8742813 -2.8742813 -2.8742813) to (2.8742813 2.8742813 2.8742813) with tilt (0 0 0) triclinic box = (-2.8742813 -2.8742813 -2.8742813) to (2.8742813 2.8742813 2.8742813) with tilt (0 0 0) triclinic box = (-2.8742813 -2.8742813 -2.8742813) to (2.8742813 2.8742813 2.8742813) with tilt (0 0 0) triclinic box = (-2.8742813 -2.8742813 -2.8742813) to (2.8742813 2.8742813 2.8742813) 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) = 5.932 | 5.932 | 5.932 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 5.7820736e-15 -1.0355988 -7472.6569 -7472.6569 -7472.6569 5.6084838e-13 -1.3703988e-13 -7.1057714e-13 -23.881477 -7374.939 -7374.939 -7374.939 5.5351432e-13 -1.3524784e-13 -7.0128511e-13 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.875 -2.8742813 -2.8742813) to (2.875 2.8742813 2.8742813) with tilt (0 0 0) triclinic box = (-2.875 -2.875 -2.8742813) to (2.875 2.875 2.8742813) with tilt (0 0 0) triclinic box = (-2.875 -2.875 -2.875) to (2.875 2.875 2.875) with tilt (0 0 0) triclinic box = (-2.875 -2.875 -2.875) to (2.875 2.875 2.875) with tilt (0 0 0) triclinic box = (-2.875 -2.875 -2.875) to (2.875 2.875 2.875) with tilt (0 0 0) triclinic box = (-2.875 -2.875 -2.875) to (2.875 2.875 2.875) 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) = 5.932 | 5.932 | 5.932 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 7.6885691e-15 -1.0354307 -7642.5261 -7642.5261 -7642.5261 2.3259024e-11 1.6173796e-11 1.6569392e-11 -23.8776 -7542.5868 -7542.5868 -7542.5868 2.2954872e-11 1.5962295e-11 1.6352718e-11 Loop time of 6.12e-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 | | 6.12e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8757188 -2.875 -2.875) to (2.8757188 2.875 2.875) with tilt (0 0 0) triclinic box = (-2.8757188 -2.8757188 -2.875) to (2.8757188 2.8757188 2.875) with tilt (0 0 0) triclinic box = (-2.8757188 -2.8757188 -2.8757188) to (2.8757188 2.8757188 2.8757188) with tilt (0 0 0) triclinic box = (-2.8757188 -2.8757188 -2.8757188) to (2.8757188 2.8757188 2.8757188) with tilt (0 0 0) triclinic box = (-2.8757188 -2.8757188 -2.8757188) to (2.8757188 2.8757188 2.8757188) with tilt (0 0 0) triclinic box = (-2.8757188 -2.8757188 -2.8757188) to (2.8757188 2.8757188 2.8757188) 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) = 5.932 | 5.932 | 5.932 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 9.9260534e-15 -1.0352588 -7811.2726 -7811.2726 -7811.2726 3.4768625e-11 2.0145075e-11 1.9747241e-11 -23.873635 -7709.1266 -7709.1266 -7709.1266 3.4313965e-11 1.9881643e-11 1.9489012e-11 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8764375 -2.8757188 -2.8757188) to (2.8764375 2.8757188 2.8757188) with tilt (0 0 0) triclinic box = (-2.8764375 -2.8764375 -2.8757188) to (2.8764375 2.8764375 2.8757188) with tilt (0 0 0) triclinic box = (-2.8764375 -2.8764375 -2.8764375) to (2.8764375 2.8764375 2.8764375) with tilt (0 0 0) triclinic box = (-2.8764375 -2.8764375 -2.8764375) to (2.8764375 2.8764375 2.8764375) with tilt (0 0 0) triclinic box = (-2.8764375 -2.8764375 -2.8764375) to (2.8764375 2.8764375 2.8764375) with tilt (0 0 0) triclinic box = (-2.8764375 -2.8764375 -2.8764375) to (2.8764375 2.8764375 2.8764375) 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) = 5.932 | 5.932 | 5.932 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 8.781434e-15 -1.035083 -7978.9023 -7978.9023 -7978.9023 -1.1112001e-11 -1.5990039e-11 -1.5341828e-11 -23.869581 -7874.5643 -7874.5643 -7874.5643 -1.0966692e-11 -1.5780941e-11 -1.5141207e-11 Loop time of 6.11e-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 | | 6.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8771563 -2.8764375 -2.8764375) to (2.8771563 2.8764375 2.8764375) with tilt (0 0 0) triclinic box = (-2.8771563 -2.8771563 -2.8764375) to (2.8771563 2.8771563 2.8764375) with tilt (0 0 0) triclinic box = (-2.8771563 -2.8771563 -2.8771563) to (2.8771563 2.8771563 2.8771563) with tilt (0 0 0) triclinic box = (-2.8771563 -2.8771563 -2.8771563) to (2.8771563 2.8771563 2.8771563) with tilt (0 0 0) triclinic box = (-2.8771563 -2.8771563 -2.8771563) to (2.8771563 2.8771563 2.8771563) with tilt (0 0 0) triclinic box = (-2.8771563 -2.8771563 -2.8771563) to (2.8771563 2.8771563 2.8771563) 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) = 5.932 | 5.932 | 5.932 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 8.0761269e-15 -1.0349034 -8145.421 -8145.421 -8145.421 2.3563524e-11 2.1562155e-11 2.1261064e-11 -23.865439 -8038.9055 -8038.9055 -8038.9055 2.325539e-11 2.1280193e-11 2.0983039e-11 Loop time of 6.41e-07 on 1 procs for 0 steps with 4 atoms 312.0% 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.877875 -2.8771563 -2.8771563) to (2.877875 2.8771563 2.8771563) with tilt (0 0 0) triclinic box = (-2.877875 -2.877875 -2.8771563) to (2.877875 2.877875 2.8771563) with tilt (0 0 0) triclinic box = (-2.877875 -2.877875 -2.877875) to (2.877875 2.877875 2.877875) with tilt (0 0 0) triclinic box = (-2.877875 -2.877875 -2.877875) to (2.877875 2.877875 2.877875) with tilt (0 0 0) triclinic box = (-2.877875 -2.877875 -2.877875) to (2.877875 2.877875 2.877875) with tilt (0 0 0) triclinic box = (-2.877875 -2.877875 -2.877875) to (2.877875 2.877875 2.877875) 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) = 5.932 | 5.932 | 5.932 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 7.6933835e-15 -1.03472 -8310.8347 -8310.8347 -8310.8347 4.4244904e-14 8.6517748e-12 9.0082624e-12 -23.86121 -8202.1561 -8202.1561 -8202.1561 4.3666325e-14 8.5386379e-12 8.8904637e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8785937 -2.877875 -2.877875) to (2.8785937 2.877875 2.877875) with tilt (0 0 0) triclinic box = (-2.8785937 -2.8785937 -2.877875) to (2.8785937 2.8785937 2.877875) with tilt (0 0 0) triclinic box = (-2.8785937 -2.8785937 -2.8785937) to (2.8785937 2.8785937 2.8785937) with tilt (0 0 0) triclinic box = (-2.8785937 -2.8785937 -2.8785937) to (2.8785937 2.8785937 2.8785937) with tilt (0 0 0) triclinic box = (-2.8785937 -2.8785937 -2.8785937) to (2.8785937 2.8785937 2.8785937) with tilt (0 0 0) triclinic box = (-2.8785937 -2.8785937 -2.8785937) to (2.8785937 2.8785937 2.8785937) 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) = 5.932 | 5.932 | 5.932 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 1.0620528e-14 -1.0345329 -8475.149 -8475.149 -8475.149 5.8561647e-12 2.8219741e-12 2.6855492e-12 -23.856895 -8364.3217 -8364.3217 -8364.3217 5.7795852e-12 2.7850719e-12 2.650431e-12 Loop time of 6.21e-07 on 1 procs for 0 steps with 4 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8793125 -2.8785937 -2.8785937) to (2.8793125 2.8785937 2.8785937) with tilt (0 0 0) triclinic box = (-2.8793125 -2.8793125 -2.8785937) to (2.8793125 2.8793125 2.8785937) with tilt (0 0 0) triclinic box = (-2.8793125 -2.8793125 -2.8793125) to (2.8793125 2.8793125 2.8793125) with tilt (0 0 0) triclinic box = (-2.8793125 -2.8793125 -2.8793125) to (2.8793125 2.8793125 2.8793125) with tilt (0 0 0) triclinic box = (-2.8793125 -2.8793125 -2.8793125) to (2.8793125 2.8793125 2.8793125) with tilt (0 0 0) triclinic box = (-2.8793125 -2.8793125 -2.8793125) to (2.8793125 2.8793125 2.8793125) 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) = 5.932 | 5.932 | 5.932 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 8.6923679e-15 -1.034342 -8638.3696 -8638.3696 -8638.3696 -1.8961485e-11 -1.2031745e-11 -1.2498776e-11 -23.852492 -8525.408 -8525.408 -8525.408 -1.871353e-11 -1.1874409e-11 -1.2335333e-11 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8800312 -2.8793125 -2.8793125) to (2.8800312 2.8793125 2.8793125) with tilt (0 0 0) triclinic box = (-2.8800312 -2.8800312 -2.8793125) to (2.8800312 2.8800312 2.8793125) with tilt (0 0 0) triclinic box = (-2.8800312 -2.8800312 -2.8800312) to (2.8800312 2.8800312 2.8800312) with tilt (0 0 0) triclinic box = (-2.8800312 -2.8800312 -2.8800312) to (2.8800312 2.8800312 2.8800312) with tilt (0 0 0) triclinic box = (-2.8800312 -2.8800312 -2.8800312) to (2.8800312 2.8800312 2.8800312) with tilt (0 0 0) triclinic box = (-2.8800312 -2.8800312 -2.8800312) to (2.8800312 2.8800312 2.8800312) 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) = 5.932 | 5.932 | 5.932 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 8.593673e-15 -1.0341473 -8800.5025 -8800.5025 -8800.5025 1.2397346e-11 4.043737e-12 3.8974259e-12 -23.848004 -8685.4206 -8685.4206 -8685.4206 1.2235229e-11 3.9908582e-12 3.8464603e-12 Loop time of 5.82e-07 on 1 procs for 0 steps with 4 atoms 171.8% 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 | | 5.82e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.88075 -2.8800312 -2.8800312) to (2.88075 2.8800312 2.8800312) with tilt (0 0 0) triclinic box = (-2.88075 -2.88075 -2.8800312) to (2.88075 2.88075 2.8800312) with tilt (0 0 0) triclinic box = (-2.88075 -2.88075 -2.88075) to (2.88075 2.88075 2.88075) with tilt (0 0 0) triclinic box = (-2.88075 -2.88075 -2.88075) to (2.88075 2.88075 2.88075) with tilt (0 0 0) triclinic box = (-2.88075 -2.88075 -2.88075) to (2.88075 2.88075 2.88075) with tilt (0 0 0) triclinic box = (-2.88075 -2.88075 -2.88075) to (2.88075 2.88075 2.88075) 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) = 5.932 | 5.932 | 5.932 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 9.1070066e-15 -1.033949 -8961.5531 -8961.5531 -8961.5531 -5.788829e-12 -1.2079281e-11 -1.1922996e-11 -23.843431 -8844.3653 -8844.3653 -8844.3653 -5.71313e-12 -1.1921323e-11 -1.1767083e-11 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8814688 -2.88075 -2.88075) to (2.8814688 2.88075 2.88075) with tilt (0 0 0) triclinic box = (-2.8814688 -2.8814688 -2.88075) to (2.8814688 2.8814688 2.88075) with tilt (0 0 0) triclinic box = (-2.8814688 -2.8814688 -2.8814688) to (2.8814688 2.8814688 2.8814688) with tilt (0 0 0) triclinic box = (-2.8814688 -2.8814688 -2.8814688) to (2.8814688 2.8814688 2.8814688) with tilt (0 0 0) triclinic box = (-2.8814688 -2.8814688 -2.8814688) to (2.8814688 2.8814688 2.8814688) with tilt (0 0 0) triclinic box = (-2.8814688 -2.8814688 -2.8814688) to (2.8814688 2.8814688 2.8814688) 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) = 5.932 | 5.932 | 5.932 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 1.0814909e-14 -1.033747 -9121.5272 -9121.5272 -9121.5272 -2.6799115e-11 -2.3304236e-11 -2.3326905e-11 -23.838772 -9002.2475 -9002.2475 -9002.2475 -2.6448671e-11 -2.2999492e-11 -2.3021866e-11 Loop time of 5.92e-07 on 1 procs for 0 steps with 4 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8821875 -2.8814688 -2.8814688) to (2.8821875 2.8814688 2.8814688) with tilt (0 0 0) triclinic box = (-2.8821875 -2.8821875 -2.8814688) to (2.8821875 2.8821875 2.8814688) with tilt (0 0 0) triclinic box = (-2.8821875 -2.8821875 -2.8821875) to (2.8821875 2.8821875 2.8821875) with tilt (0 0 0) triclinic box = (-2.8821875 -2.8821875 -2.8821875) to (2.8821875 2.8821875 2.8821875) with tilt (0 0 0) triclinic box = (-2.8821875 -2.8821875 -2.8821875) to (2.8821875 2.8821875 2.8821875) with tilt (0 0 0) triclinic box = (-2.8821875 -2.8821875 -2.8821875) to (2.8821875 2.8821875 2.8821875) 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) = 5.932 | 5.932 | 5.932 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 7.1914841e-15 -1.0335413 -9280.4305 -9280.4305 -9280.4305 -9.4763103e-13 -9.8664373e-13 -1.6032961e-12 -23.834029 -9159.0728 -9159.0728 -9159.0728 -9.3523911e-13 -9.7374165e-13 -1.5823302e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8829063 -2.8821875 -2.8821875) to (2.8829063 2.8821875 2.8821875) with tilt (0 0 0) triclinic box = (-2.8829063 -2.8829063 -2.8821875) to (2.8829063 2.8829063 2.8821875) with tilt (0 0 0) triclinic box = (-2.8829063 -2.8829063 -2.8829063) to (2.8829063 2.8829063 2.8829063) with tilt (0 0 0) triclinic box = (-2.8829063 -2.8829063 -2.8829063) to (2.8829063 2.8829063 2.8829063) with tilt (0 0 0) triclinic box = (-2.8829063 -2.8829063 -2.8829063) to (2.8829063 2.8829063 2.8829063) with tilt (0 0 0) triclinic box = (-2.8829063 -2.8829063 -2.8829063) to (2.8829063 2.8829063 2.8829063) 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) = 5.932 | 5.932 | 5.932 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 9.2773154e-15 -1.033332 -9438.2685 -9438.2685 -9438.2685 -8.697099e-12 -1.785697e-13 -3.0432301e-13 -23.829202 -9314.8468 -9314.8468 -9314.8468 -8.5833693e-12 -1.7623459e-13 -3.0034346e-13 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.883625 -2.8829063 -2.8829063) to (2.883625 2.8829063 2.8829063) with tilt (0 0 0) triclinic box = (-2.883625 -2.883625 -2.8829063) to (2.883625 2.883625 2.8829063) with tilt (0 0 0) triclinic box = (-2.883625 -2.883625 -2.883625) to (2.883625 2.883625 2.883625) with tilt (0 0 0) triclinic box = (-2.883625 -2.883625 -2.883625) to (2.883625 2.883625 2.883625) with tilt (0 0 0) triclinic box = (-2.883625 -2.883625 -2.883625) to (2.883625 2.883625 2.883625) with tilt (0 0 0) triclinic box = (-2.883625 -2.883625 -2.883625) to (2.883625 2.883625 2.883625) 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) = 5.932 | 5.932 | 5.932 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 8.5334933e-15 -1.033119 -9595.0468 -9595.0468 -9595.0468 3.7408774e-12 2.1311818e-12 1.7240456e-12 -23.824291 -9469.575 -9469.575 -9469.575 3.691959e-12 2.1033129e-12 1.7015007e-12 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8843437 -2.883625 -2.883625) to (2.8843437 2.883625 2.883625) with tilt (0 0 0) triclinic box = (-2.8843437 -2.8843437 -2.883625) to (2.8843437 2.8843437 2.883625) with tilt (0 0 0) triclinic box = (-2.8843437 -2.8843437 -2.8843437) to (2.8843437 2.8843437 2.8843437) with tilt (0 0 0) triclinic box = (-2.8843437 -2.8843437 -2.8843437) to (2.8843437 2.8843437 2.8843437) with tilt (0 0 0) triclinic box = (-2.8843437 -2.8843437 -2.8843437) to (2.8843437 2.8843437 2.8843437) with tilt (0 0 0) triclinic box = (-2.8843437 -2.8843437 -2.8843437) to (2.8843437 2.8843437 2.8843437) 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) = 5.932 | 5.932 | 5.932 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 9.3110161e-15 -1.0329025 -9750.7711 -9750.7711 -9750.7711 1.1564572e-12 -9.8945524e-12 -1.0261203e-11 -23.819297 -9623.2628 -9623.2628 -9623.2628 1.1413345e-12 -9.765164e-12 -1.012702e-11 Loop time of 5.92e-07 on 1 procs for 0 steps with 4 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8850625 -2.8843437 -2.8843437) to (2.8850625 2.8843437 2.8843437) with tilt (0 0 0) triclinic box = (-2.8850625 -2.8850625 -2.8843437) to (2.8850625 2.8850625 2.8843437) with tilt (0 0 0) triclinic box = (-2.8850625 -2.8850625 -2.8850625) to (2.8850625 2.8850625 2.8850625) with tilt (0 0 0) triclinic box = (-2.8850625 -2.8850625 -2.8850625) to (2.8850625 2.8850625 2.8850625) with tilt (0 0 0) triclinic box = (-2.8850625 -2.8850625 -2.8850625) to (2.8850625 2.8850625 2.8850625) with tilt (0 0 0) triclinic box = (-2.8850625 -2.8850625 -2.8850625) to (2.8850625 2.8850625 2.8850625) 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) = 5.932 | 5.932 | 5.932 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 7.0097412e-15 -1.0326823 -9905.4467 -9905.4467 -9905.4467 8.7704623e-13 -3.8645242e-13 -5.8971635e-13 -23.814221 -9775.9158 -9775.9158 -9775.9158 8.6557733e-13 -3.8139888e-13 -5.8200479e-13 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8857812 -2.8850625 -2.8850625) to (2.8857812 2.8850625 2.8850625) with tilt (0 0 0) triclinic box = (-2.8857812 -2.8857812 -2.8850625) to (2.8857812 2.8857812 2.8850625) with tilt (0 0 0) triclinic box = (-2.8857812 -2.8857812 -2.8857812) to (2.8857812 2.8857812 2.8857812) with tilt (0 0 0) triclinic box = (-2.8857812 -2.8857812 -2.8857812) to (2.8857812 2.8857812 2.8857812) with tilt (0 0 0) triclinic box = (-2.8857812 -2.8857812 -2.8857812) to (2.8857812 2.8857812 2.8857812) with tilt (0 0 0) triclinic box = (-2.8857812 -2.8857812 -2.8857812) to (2.8857812 2.8857812 2.8857812) 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) = 5.932 | 5.932 | 5.932 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 8.5052088e-15 -1.0324586 -10059.079 -10059.079 -10059.079 4.8746902e-12 2.6830857e-13 -1.3039295e-12 -23.809062 -9927.5393 -9927.5393 -9927.5393 4.8109452e-12 2.6479997e-13 -1.2868783e-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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8865 -2.8857812 -2.8857812) to (2.8865 2.8857812 2.8857812) with tilt (0 0 0) triclinic box = (-2.8865 -2.8865 -2.8857812) to (2.8865 2.8865 2.8857812) with tilt (0 0 0) triclinic box = (-2.8865 -2.8865 -2.8865) to (2.8865 2.8865 2.8865) with tilt (0 0 0) triclinic box = (-2.8865 -2.8865 -2.8865) to (2.8865 2.8865 2.8865) with tilt (0 0 0) triclinic box = (-2.8865 -2.8865 -2.8865) to (2.8865 2.8865 2.8865) with tilt (0 0 0) triclinic box = (-2.8865 -2.8865 -2.8865) to (2.8865 2.8865 2.8865) 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) = 5.932 | 5.932 | 5.932 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 7.7704136e-15 -1.0322314 -10211.674 -10211.674 -10211.674 1.1798013e-11 1.7422021e-11 1.6697878e-11 -23.803822 -10078.139 -10078.139 -10078.139 1.1643734e-11 1.7194198e-11 1.6479524e-11 Loop time of 6.51e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8872188 -2.8865 -2.8865) to (2.8872188 2.8865 2.8865) with tilt (0 0 0) triclinic box = (-2.8872188 -2.8872188 -2.8865) to (2.8872188 2.8872188 2.8865) with tilt (0 0 0) triclinic box = (-2.8872188 -2.8872188 -2.8872188) to (2.8872188 2.8872188 2.8872188) with tilt (0 0 0) triclinic box = (-2.8872188 -2.8872188 -2.8872188) to (2.8872188 2.8872188 2.8872188) with tilt (0 0 0) triclinic box = (-2.8872188 -2.8872188 -2.8872188) to (2.8872188 2.8872188 2.8872188) with tilt (0 0 0) triclinic box = (-2.8872188 -2.8872188 -2.8872188) to (2.8872188 2.8872188 2.8872188) 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) = 5.932 | 5.932 | 5.932 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 8.6466313e-15 -1.0320006 -10363.237 -10363.237 -10363.237 9.1839866e-12 1.6197167e-11 1.6172129e-11 -23.7985 -10227.72 -10227.72 -10227.72 9.0638901e-12 1.5985361e-11 1.596065e-11 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8879375 -2.8872188 -2.8872188) to (2.8879375 2.8872188 2.8872188) with tilt (0 0 0) triclinic box = (-2.8879375 -2.8879375 -2.8872188) to (2.8879375 2.8879375 2.8872188) with tilt (0 0 0) triclinic box = (-2.8879375 -2.8879375 -2.8879375) to (2.8879375 2.8879375 2.8879375) with tilt (0 0 0) triclinic box = (-2.8879375 -2.8879375 -2.8879375) to (2.8879375 2.8879375 2.8879375) with tilt (0 0 0) triclinic box = (-2.8879375 -2.8879375 -2.8879375) to (2.8879375 2.8879375 2.8879375) with tilt (0 0 0) triclinic box = (-2.8879375 -2.8879375 -2.8879375) to (2.8879375 2.8879375 2.8879375) 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) = 5.932 | 5.932 | 5.932 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 6.8653097e-15 -1.0317663 -10513.773 -10513.773 -10513.773 5.7044327e-13 3.4777024e-13 9.40731e-13 -23.793097 -10376.287 -10376.287 -10376.287 5.6298373e-13 3.4322254e-13 9.2842932e-13 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.8886562 -2.8879375 -2.8879375) to (2.8886562 2.8879375 2.8879375) with tilt (0 0 0) triclinic box = (-2.8886562 -2.8886562 -2.8879375) to (2.8886562 2.8886562 2.8879375) with tilt (0 0 0) triclinic box = (-2.8886562 -2.8886562 -2.8886562) to (2.8886562 2.8886562 2.8886562) with tilt (0 0 0) triclinic box = (-2.8886562 -2.8886562 -2.8886562) to (2.8886562 2.8886562 2.8886562) with tilt (0 0 0) triclinic box = (-2.8886562 -2.8886562 -2.8886562) to (2.8886562 2.8886562 2.8886562) with tilt (0 0 0) triclinic box = (-2.8886562 -2.8886562 -2.8886562) to (2.8886562 2.8886562 2.8886562) 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) = 5.932 | 5.932 | 5.932 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 7.5970958e-15 -1.0315286 -10663.287 -10663.287 -10663.287 2.1529413e-11 2.5340781e-11 2.5185776e-11 -23.787614 -10523.846 -10523.846 -10523.846 2.1247879e-11 2.5009406e-11 2.4856428e-11 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: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-2.889375 -2.8886562 -2.8886562) to (2.889375 2.8886562 2.8886562) with tilt (0 0 0) triclinic box = (-2.889375 -2.889375 -2.8886562) to (2.889375 2.889375 2.8886562) with tilt (0 0 0) triclinic box = (-2.889375 -2.889375 -2.889375) to (2.889375 2.889375 2.889375) with tilt (0 0 0) triclinic box = (-2.889375 -2.889375 -2.889375) to (2.889375 2.889375 2.889375) with tilt (0 0 0) triclinic box = (-2.889375 -2.889375 -2.889375) to (2.889375 2.889375 2.889375) with tilt (0 0 0) triclinic box = (-2.889375 -2.889375 -2.889375) to (2.889375 2.889375 2.889375) 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) = 5.932 | 5.932 | 5.932 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 1.0219129e-14 -1.0312874 -10811.786 -10811.786 -10811.786 -2.8883075e-11 -2.1552073e-11 -2.1152359e-11 -23.782052 -10670.403 -10670.403 -10670.403 -2.8505379e-11 -2.1270242e-11 -2.0875755e-11 Loop time of 5.81e-07 on 1 procs for 0 steps with 4 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 3971.1931835535046957 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-2.860625 -2.889375 -2.889375) to (2.860625 2.889375 2.889375) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.889375) to (2.860625 2.860625 2.889375) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) with tilt (0 0 0) triclinic box = (-2.860625 -2.860625 -2.860625) to (2.860625 2.860625 2.860625) 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) = 7.057 | 7.057 | 7.057 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 -1.0380321 -4023.8115 -4023.8115 -4023.8115 6.4704887e-12 4.1652082e-12 3.3208396e-12 -23.93759 -3971.1932 -3971.1932 -3971.1932 6.3858758e-12 4.1107408e-12 3.2774139e-12 51 0 -1.0389145 -4.8760133e-06 -4.8760164e-06 -4.8760101e-06 9.3271496e-13 1.9777737e-12 1.3167741e-12 -23.957938 -4.812251e-06 -4.812254e-06 -4.8122478e-06 9.205181e-13 1.9519109e-12 1.299555e-12 Loop time of 0.00104319 on 1 procs for 51 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 = -23.9375895749571 -23.9579384348628 -23.9579384348629 Force two-norm initial, final = 18.785827 2.254114e-08 Force max component initial, final = 10.846002 1.3014141e-08 Final line search alpha, max atom move = 1 1.3014141e-08 Iterations, force evaluations = 51 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00040947 | 0.00040947 | 0.00040947 | 0.0 | 39.25 Bond | 7.224e-06 | 7.224e-06 | 7.224e-06 | 0.0 | 0.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 14.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.753e-06 | 4.753e-06 | 4.753e-06 | 0.0 | 0.46 Other | | 0.0004664 | | | 44.71 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 112 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 : 51 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) = 5.932 | 5.932 | 5.932 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 51 5.7002291e-15 -1.0389145 -4.8760099e-06 -4.8760129e-06 -4.8760052e-06 2.116244e-13 2.8556231e-12 2.1528211e-12 -23.957938 -4.8122476e-06 -4.8122506e-06 -4.812243e-06 2.0885705e-13 2.8182809e-12 2.1246692e-12 52 5.7002291e-15 -1.0389145 -4.876012e-06 -4.8760137e-06 -4.8760101e-06 1.6851573e-12 2.9810302e-12 3.3232869e-12 -23.957938 -4.8122497e-06 -4.8122514e-06 -4.8122478e-06 1.6631209e-12 2.942048e-12 3.2798292e-12 Loop time of 5.6666e-05 on 1 procs for 1 steps with 4 atoms 22.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -23.9579384348629 -23.9579384348629 -23.9579384348629 Force two-norm initial, final = 3.7701083e-13 3.770206e-13 Force max component initial, final = 1.3145041e-13 1.3145041e-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 | 2.0639e-05 | 2.0639e-05 | 2.0639e-05 | 0.0 | 36.42 Bond | 7.22e-07 | 7.22e-07 | 7.22e-07 | 0.0 | 1.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.299e-06 | 9.299e-06 | 9.299e-06 | 0.0 | 16.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.601e-05 | | | 45.89 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 124 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.69311663285125, 0.0, 0.0) Angstrom Relaxed b = (-5.52329242217106e-17, 5.69311663285125, 0.0) Angstrom Relaxed c = (-4.50703944947334e-17, -4.67735666953213e-17, 5.69311663285125) Angstrom Energy per atom = -1.03891453153341 eV/atom ====================================== 5.69311663285125 5.69311663285125 5.69311663285125 -5.52329242217106e-17 -4.50703944947334e-17 -4.67735666953213e-17 -1.03891453153341 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