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 = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) 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 = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) 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 = (-1.935275 -1.945 -1.945) to (1.935275 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.945) to (1.935275 1.935275 1.945) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.935275 -1.935275 -1.935275) to (1.935275 1.935275 1.935275) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.2238161e-14 -2.2751571 6926.7406 6926.7406 6926.7406 2.832235e-11 2.8011612e-11 9.2217426e-11 -52.466371 6836.1614 6836.1614 6836.1614 2.7951986e-11 2.7645312e-11 9.1011523e-11 Loop time of 1.643e-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 | | 1.643e-06 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9357613 -1.935275 -1.935275) to (1.9357613 1.935275 1.935275) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.935275) to (1.9357613 1.9357613 1.935275) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9357613 -1.9357613 -1.9357613) to (1.9357613 1.9357613 1.9357613) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.7967276e-14 -2.2751991 5378.7082 5378.7082 5378.7082 1.3329852e-11 2.1892589e-11 -9.4023434e-12 -52.467338 5308.3723 5308.3723 5308.3723 1.3155541e-11 2.1606306e-11 -9.2793915e-12 Loop time of 6.81e-07 on 1 procs for 0 steps with 4 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9362475 -1.9357613 -1.9357613) to (1.9362475 1.9357613 1.9357613) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9357613) to (1.9362475 1.9362475 1.9357613) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9362475 -1.9362475 -1.9362475) to (1.9362475 1.9362475 1.9362475) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 2.7191633e-14 -2.2752306 3840.3211 3840.3211 3840.3211 -5.0817324e-11 -4.6335533e-11 -3.2992373e-11 -52.468064 3790.1022 3790.1022 3790.1022 -5.01528e-11 -4.5729616e-11 -3.2560941e-11 Loop time of 6.31e-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 | | 6.31e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9367338 -1.9362475 -1.9362475) to (1.9367338 1.9362475 1.9362475) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9362475) to (1.9367338 1.9367338 1.9362475) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.9367338 -1.9367338 -1.9367338) to (1.9367338 1.9367338 1.9367338) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 4.2674688e-14 -2.2752516 2311.5295 2311.5295 2311.5295 1.0517486e-10 1.3528103e-10 -1.9489768e-11 -52.468548 2281.3023 2281.3023 2281.3023 1.0379952e-10 1.33512e-10 -1.9234906e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.93722 -1.9367338 -1.9367338) to (1.93722 1.9367338 1.9367338) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.9367338) to (1.93722 1.93722 1.9367338) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.93722 -1.93722 -1.93722) to (1.93722 1.93722 1.93722) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 4.9058559e-14 -2.2752622 792.28402 792.28402 792.28402 4.4539594e-11 9.6603562e-12 -1.6748002e-11 -52.468792 781.92353 781.92353 781.92353 4.3957161e-11 9.5340303e-12 -1.6528993e-11 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9377062 -1.93722 -1.93722) to (1.9377062 1.93722 1.93722) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.93722) to (1.9377062 1.9377062 1.93722) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.7811107e-14 -2.2752624 -717.46463 -717.46463 -717.46463 -1.2345617e-10 -1.2469703e-10 6.3881093e-12 -52.468798 -708.08254 -708.08254 -708.08254 -1.2184176e-10 -1.230664e-10 6.3045737e-12 Loop time of 6.42e-07 on 1 procs for 0 steps with 4 atoms 311.5% 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 | | 6.42e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9381925 -1.9377062 -1.9377062) to (1.9381925 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9377062) to (1.9381925 1.9381925 1.9377062) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9381925 -1.9381925 -1.9381925) to (1.9381925 1.9381925 1.9381925) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.0179783e-14 -2.2752524 -2217.7654 -2217.7654 -2217.7654 1.3436231e-10 1.9342959e-10 -8.4578242e-11 -52.468566 -2188.7643 -2188.7643 -2188.7643 1.3260529e-10 1.9090016e-10 -8.3472235e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9386788 -1.9381925 -1.9381925) to (1.9386788 1.9381925 1.9381925) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9381925) to (1.9386788 1.9386788 1.9381925) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.9386788 -1.9386788 -1.9386788) to (1.9386788 1.9386788 1.9386788) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.8783612e-14 -2.2752321 -3708.667 -3708.667 -3708.667 -4.5803735e-11 -5.6945952e-11 3.4115158e-11 -52.468099 -3660.1698 -3660.1698 -3660.1698 -4.5204771e-11 -5.6201285e-11 3.3669043e-11 Loop time of 5.81e-07 on 1 procs for 0 steps with 4 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.939165 -1.9386788 -1.9386788) to (1.939165 1.9386788 1.9386788) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.9386788) to (1.939165 1.939165 1.9386788) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.939165 -1.939165 -1.939165) to (1.939165 1.939165 1.939165) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.9977579e-14 -2.2752016 -5190.218 -5190.218 -5190.218 -1.4662669e-10 -1.067833e-10 -1.104913e-11 -52.467396 -5122.3469 -5122.3469 -5122.3469 -1.4470929e-10 -1.0538692e-10 -1.0904644e-11 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9396513 -1.939165 -1.939165) to (1.9396513 1.939165 1.939165) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.939165) to (1.9396513 1.9396513 1.939165) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9396513 -1.9396513 -1.9396513) to (1.9396513 1.9396513 1.9396513) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.9207278e-14 -2.275161 -6662.4665 -6662.4665 -6662.4665 -1.331758e-10 -1.4889059e-10 3.0907285e-11 -52.46646 -6575.3432 -6575.3432 -6575.3432 -1.3143429e-10 -1.4694359e-10 3.0503118e-11 Loop time of 6.11e-07 on 1 procs for 0 steps with 4 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9401375 -1.9396513 -1.9396513) to (1.9401375 1.9396513 1.9396513) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9396513) to (1.9401375 1.9401375 1.9396513) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9401375 -1.9401375 -1.9401375) to (1.9401375 1.9401375 1.9401375) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.9457626e-14 -2.2751103 -8125.4606 -8125.4606 -8125.4606 1.3506796e-10 1.246079e-10 5.5492685e-12 -52.465291 -8019.2061 -8019.2061 -8019.2061 1.3330171e-10 1.2297843e-10 5.4767022e-12 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9406238 -1.9401375 -1.9401375) to (1.9406238 1.9401375 1.9401375) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9401375) to (1.9406238 1.9406238 1.9401375) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.9406238 -1.9406238 -1.9406238) to (1.9406238 1.9406238 1.9406238) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.8745097e-14 -2.2750497 -9579.2481 -9579.2481 -9579.2481 1.3636304e-10 1.8745627e-10 -4.8724716e-11 -52.463892 -9453.9828 -9453.9828 -9453.9828 1.3457985e-10 1.8500496e-10 -4.8087556e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 4 atoms 131.2% 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 | | 7.62e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.94111 -1.9406238 -1.9406238) to (1.94111 1.9406238 1.9406238) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.9406238) to (1.94111 1.94111 1.9406238) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.94111 -1.94111 -1.94111) to (1.94111 1.94111 1.94111) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.7040806e-14 -2.274979 -11023.876 -11023.876 -11023.876 -1.6831148e-10 -1.7603377e-10 3.682969e-12 -52.462262 -10879.72 -10879.72 -10879.72 -1.6611051e-10 -1.7373182e-10 3.6348078e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9415962 -1.94111 -1.94111) to (1.9415962 1.94111 1.94111) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.94111) to (1.9415962 1.9415962 1.94111) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9415962 -1.9415962 -1.9415962) to (1.9415962 1.9415962 1.9415962) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.3174329e-14 -2.2748984 -12459.393 -12459.393 -12459.393 1.6769004e-10 1.377076e-10 3.5565001e-11 -52.460404 -12296.465 -12296.465 -12296.465 1.654972e-10 1.3590684e-10 3.5099927e-11 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9420825 -1.9415962 -1.9415962) to (1.9420825 1.9415962 1.9415962) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9415962) to (1.9420825 1.9420825 1.9415962) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9420825 -1.9420825 -1.9420825) to (1.9420825 1.9420825 1.9420825) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.4358667e-14 -2.2748079 -13885.845 -13885.845 -13885.845 1.6419261e-10 1.1458112e-10 -8.010976e-12 -52.458318 -13704.263 -13704.263 -13704.263 1.6204551e-10 1.1308278e-10 -7.9062186e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9425688 -1.9420825 -1.9420825) to (1.9425688 1.9420825 1.9420825) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9420825) to (1.9425688 1.9425688 1.9420825) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.9425688 -1.9425688 -1.9425688) to (1.9425688 1.9425688 1.9425688) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.1084887e-14 -2.2747077 -15303.278 -15303.278 -15303.278 -3.5074886e-11 -1.286086e-11 -9.0317342e-11 -52.456006 -15103.161 -15103.161 -15103.161 -3.4616221e-11 -1.2692682e-11 -8.9136286e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.943055 -1.9425688 -1.9425688) to (1.943055 1.9425688 1.9425688) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.9425688) to (1.943055 1.943055 1.9425688) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.943055 -1.943055 -1.943055) to (1.943055 1.943055 1.943055) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.5051938e-14 -2.2745976 -16711.741 -16711.741 -16711.741 2.5863677e-10 2.4182048e-10 5.0575155e-11 -52.453468 -16493.206 -16493.206 -16493.206 2.5525464e-10 2.3865826e-10 4.9913797e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9435412 -1.943055 -1.943055) to (1.9435412 1.943055 1.943055) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.943055) to (1.9435412 1.9435412 1.943055) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9435412 -1.9435412 -1.9435412) to (1.9435412 1.9435412 1.9435412) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.0345879e-14 -2.2744779 -18111.278 -18111.278 -18111.278 1.7747738e-10 1.8294829e-10 -4.4050499e-11 -52.450707 -17874.441 -17874.441 -17874.441 1.7515655e-10 1.8055593e-10 -4.3474462e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9440275 -1.9435412 -1.9435412) to (1.9440275 1.9435412 1.9435412) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9435412) to (1.9440275 1.9440275 1.9435412) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9440275 -1.9440275 -1.9440275) to (1.9440275 1.9440275 1.9440275) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 5.9996837e-14 -2.2743485 -19501.936 -19501.936 -19501.936 1.1139085e-10 7.6635295e-11 6.7750705e-12 -52.447723 -19246.914 -19246.914 -19246.914 1.0993422e-10 7.5633156e-11 6.6864747e-12 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9445138 -1.9440275 -1.9440275) to (1.9445138 1.9440275 1.9440275) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9440275) to (1.9445138 1.9445138 1.9440275) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.9445138 -1.9445138 -1.9445138) to (1.9445138 1.9445138 1.9445138) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.3602809e-14 -2.2742095 -20883.761 -20883.761 -20883.761 -4.3626372e-11 -8.2310487e-11 6.4548487e-11 -52.444517 -20610.67 -20610.67 -20610.67 -4.3055881e-11 -8.1234135e-11 6.3704403e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.945 -1.9445138 -1.9445138) to (1.945 1.9445138 1.9445138) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.9445138) to (1.945 1.945 1.9445138) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.945 -1.945 -1.945) to (1.945 1.945 1.945) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.4820848e-14 -2.2740609 -22256.799 -22256.799 -22256.799 2.3162046e-10 2.2113577e-10 1.511049e-12 -52.441092 -21965.753 -21965.753 -21965.753 2.2859163e-10 2.1824404e-10 1.4912894e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9454863 -1.945 -1.945) to (1.9454863 1.945 1.945) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.945) to (1.9454863 1.9454863 1.945) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9454863 -1.9454863 -1.9454863) to (1.9454863 1.9454863 1.9454863) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.254846e-14 -2.2739029 -23621.095 -23621.095 -23621.095 -1.7028704e-10 -1.4921778e-10 -5.513854e-12 -52.437447 -23312.209 -23312.209 -23312.209 -1.6806025e-10 -1.472665e-10 -5.4417508e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9459725 -1.9454863 -1.9454863) to (1.9459725 1.9454863 1.9454863) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9454863) to (1.9459725 1.9459725 1.9454863) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9459725 -1.9459725 -1.9459725) to (1.9459725 1.9459725 1.9459725) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.3233305e-14 -2.2737354 -24976.695 -24976.695 -24976.695 1.597528e-10 1.7699087e-10 7.2060823e-11 -52.433583 -24650.081 -24650.081 -24650.081 1.5766375e-10 1.746764e-10 7.1118502e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9464588 -1.9459725 -1.9459725) to (1.9464588 1.9459725 1.9459725) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9459725) to (1.9464588 1.9464588 1.9459725) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.9464588 -1.9464588 -1.9464588) to (1.9464588 1.9464588 1.9464588) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 7.8224089e-14 -2.2735584 -26323.642 -26323.642 -26323.642 -4.2172949e-11 -1.8201145e-11 -2.0059155e-11 -52.429503 -25979.415 -25979.415 -25979.415 -4.1621464e-11 -1.7963134e-11 -1.9796847e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.946945 -1.9464588 -1.9464588) to (1.946945 1.9464588 1.9464588) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.9464588) to (1.946945 1.946945 1.9464588) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.946945 -1.946945 -1.946945) to (1.946945 1.946945 1.946945) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 8.8815731e-14 -2.2701481 -26962.122 -26962.122 -26962.122 -7.7633784e-12 3.6060408e-13 1.4906022e-11 -52.35086 -26609.545 -26609.545 -26609.545 -7.6618587e-12 3.5588856e-13 1.47111e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9474312 -1.946945 -1.946945) to (1.9474312 1.946945 1.946945) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.946945) to (1.9474312 1.9474312 1.946945) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9474312 -1.9474312 -1.9474312) to (1.9474312 1.9474312 1.9474312) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 8.9470487e-14 -2.2699574 -28293.471 -28293.471 -28293.471 9.8561464e-11 7.5844976e-11 -1.9714985e-11 -52.346461 -27923.484 -27923.484 -27923.484 9.7272602e-11 7.4853171e-11 -1.9457177e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9479175 -1.9474312 -1.9474312) to (1.9479175 1.9474312 1.9474312) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9474312) to (1.9479175 1.9479175 1.9474312) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9479175 -1.9479175 -1.9479175) to (1.9479175 1.9479175 1.9479175) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.6188133e-14 -2.2697574 -29616.298 -29616.298 -29616.298 -1.2063397e-10 -7.56326e-11 -1.2849887e-10 -52.341848 -29229.013 -29229.013 -29229.013 -1.1905647e-10 -7.4643573e-11 -1.2681852e-10 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9484037 -1.9479175 -1.9479175) to (1.9484037 1.9479175 1.9479175) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9479175) to (1.9484037 1.9484037 1.9479175) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.9484037 -1.9484037 -1.9484037) to (1.9484037 1.9484037 1.9484037) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.2731406e-14 -2.2695481 -30930.647 -30930.647 -30930.647 1.3924438e-12 8.7112245e-12 -3.2018182e-11 -52.337024 -30526.175 -30526.175 -30526.175 1.3742352e-12 8.5973102e-12 -3.1599488e-11 Loop time of 6.01e-07 on 1 procs for 0 steps with 4 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.94889 -1.9484037 -1.9484037) to (1.94889 1.9484037 1.9484037) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.9484037) to (1.94889 1.94889 1.9484037) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.94889 -1.94889 -1.94889) to (1.94889 1.94889 1.94889) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.5038699e-14 -2.2693297 -32236.562 -32236.562 -32236.562 1.0061308e-10 1.038981e-10 4.6597183e-11 -52.331987 -31815.013 -31815.013 -31815.013 9.9297394e-11 1.0253945e-10 4.5987844e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9493763 -1.94889 -1.94889) to (1.9493763 1.94889 1.94889) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.94889) to (1.9493763 1.9493763 1.94889) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9493763 -1.9493763 -1.9493763) to (1.9493763 1.9493763 1.9493763) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.3236916e-14 -2.2691022 -33534.087 -33534.087 -33534.087 5.9157442e-12 1.7730983e-11 1.6048189e-11 -52.326741 -33095.57 -33095.57 -33095.57 5.8383856e-12 1.749912e-11 1.5838331e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9498625 -1.9493763 -1.9493763) to (1.9498625 1.9493763 1.9493763) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9493763) to (1.9498625 1.9498625 1.9493763) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9498625 -1.9498625 -1.9498625) to (1.9498625 1.9498625 1.9498625) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.4859363e-14 -2.2688657 -34823.264 -34823.264 -34823.264 6.5041795e-11 2.4058879e-11 8.1599412e-11 -52.321285 -34367.89 -34367.89 -34367.89 6.419126e-11 2.3744268e-11 8.0532358e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9503488 -1.9498625 -1.9498625) to (1.9503488 1.9498625 1.9498625) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9498625) to (1.9503488 1.9503488 1.9498625) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.9503488 -1.9503488 -1.9503488) to (1.9503488 1.9503488 1.9503488) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.2524388e-14 -2.2686201 -36104.138 -36104.138 -36104.138 -2.037909e-12 -3.6230813e-12 3.9809696e-11 -52.315622 -35632.014 -35632.014 -35632.014 -2.0112598e-12 -3.5757033e-12 3.9289115e-11 Loop time of 5.91e-07 on 1 procs for 0 steps with 4 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.950835 -1.9503488 -1.9503488) to (1.950835 1.9503488 1.9503488) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.9503488) to (1.950835 1.950835 1.9503488) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.950835 -1.950835 -1.950835) to (1.950835 1.950835 1.950835) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 6.6741787e-14 -2.2683655 -37376.751 -37376.751 -37376.751 -5.964089e-11 -7.1333336e-11 7.5383829e-12 -52.309752 -36887.986 -36887.986 -36887.986 -5.8860982e-11 -7.0400529e-11 7.4398055e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9513213 -1.950835 -1.950835) to (1.9513213 1.950835 1.950835) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.950835) to (1.9513213 1.9513213 1.950835) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9513213 -1.9513213 -1.9513213) to (1.9513213 1.9513213 1.9513213) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 7.9649147e-14 -2.268102 -38641.147 -38641.147 -38641.147 8.7419668e-11 9.2277376e-11 -1.1567788e-11 -52.303676 -38135.847 -38135.847 -38135.847 8.6276504e-11 9.1070689e-11 -1.1416519e-11 Loop time of 6.12e-07 on 1 procs for 0 steps with 4 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9518075 -1.9513213 -1.9513213) to (1.9518075 1.9513213 1.9513213) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9513213) to (1.9518075 1.9518075 1.9513213) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9518075 -1.9518075 -1.9518075) to (1.9518075 1.9518075 1.9518075) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 8.7879334e-14 -2.2678297 -39897.367 -39897.367 -39897.367 1.2588601e-12 -1.5467688e-11 1.2825484e-11 -52.297395 -39375.64 -39375.64 -39375.64 1.2423983e-12 -1.5265421e-11 1.2657768e-11 Loop time of 5.91e-07 on 1 procs for 0 steps with 4 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9522937 -1.9518075 -1.9518075) to (1.9522937 1.9518075 1.9518075) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9518075) to (1.9522937 1.9522937 1.9518075) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.9522937 -1.9522937 -1.9522937) to (1.9522937 1.9522937 1.9522937) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.0657117e-13 -2.2675485 -41145.454 -41145.454 -41145.454 -1.0676449e-10 -8.0869477e-11 -1.6350906e-11 -52.290911 -40607.406 -40607.406 -40607.406 -1.0536836e-10 -7.9811968e-11 -1.6137089e-11 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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.95278 -1.9522937 -1.9522937) to (1.95278 1.9522937 1.9522937) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.9522937) to (1.95278 1.95278 1.9522937) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.95278 -1.95278 -1.95278) to (1.95278 1.95278 1.95278) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 9.5786957e-14 -2.2672586 -42385.451 -42385.451 -42385.451 -2.0347044e-10 -1.652125e-10 -1.0765006e-11 -52.284225 -41831.187 -41831.187 -41831.187 -2.0080971e-10 -1.6305206e-10 -1.0624235e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9532663 -1.95278 -1.95278) to (1.9532663 1.95278 1.95278) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.95278) to (1.9532663 1.9532663 1.95278) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9532663 -1.9532663 -1.9532663) to (1.9532663 1.9532663 1.9532663) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.0880505e-13 -2.2669599 -43617.398 -43617.398 -43617.398 7.4399051e-11 7.4331805e-11 -1.8643256e-11 -52.277337 -43047.025 -43047.025 -43047.025 7.3426155e-11 7.3359788e-11 -1.8399463e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9537525 -1.9532663 -1.9532663) to (1.9537525 1.9532663 1.9532663) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9532663) to (1.9537525 1.9537525 1.9532663) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9537525 -1.9537525 -1.9537525) to (1.9537525 1.9537525 1.9537525) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.352649e-13 -2.2666525 -44841.339 -44841.339 -44841.339 -2.6173978e-11 -2.7906254e-11 -4.3149285e-11 -52.270249 -44254.96 -44254.96 -44254.96 -2.5831708e-11 -2.7541332e-11 -4.2585033e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.9542388 -1.9537525 -1.9537525) to (1.9542388 1.9537525 1.9537525) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9537525) to (1.9542388 1.9542388 1.9537525) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.9542388 -1.9542388 -1.9542388) to (1.9542388 1.9542388 1.9542388) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.4978507e-13 -2.2663365 -46057.314 -46057.314 -46057.314 -5.8451379e-11 -4.9875534e-11 -5.5258903e-11 -52.262962 -45455.034 -45455.034 -45455.034 -5.7687026e-11 -4.9223325e-11 -5.4536297e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-1.954725 -1.9542388 -1.9542388) to (1.954725 1.9542388 1.9542388) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.9542388) to (1.954725 1.954725 1.9542388) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.954725 -1.954725 -1.954725) to (1.954725 1.954725 1.954725) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 1.4508624e-13 -2.2660119 -47265.365 -47265.365 -47265.365 -1.4232857e-11 -4.1675462e-11 1.0628016e-11 -52.255477 -46647.288 -46647.288 -46647.288 -1.4046737e-11 -4.1130483e-11 1.0489036e-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: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 383 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 708.08254019329717721 found at scale 0.99624999999999996891 at step number -15 Changing box ... triclinic box = (-1.9377062 -1.954725 -1.954725) to (1.9377062 1.954725 1.954725) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.954725) to (1.9377062 1.9377062 1.954725) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) with tilt (0 0 0) triclinic box = (-1.9377062 -1.9377062 -1.9377062) to (1.9377062 1.9377062 1.9377062) 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) = 7.152 | 7.152 | 7.152 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 -2.2752624 -717.46463 -717.46463 -717.46463 -1.2530064e-10 -1.2292762e-10 -1.3929599e-11 -52.468798 -708.08254 -708.08254 -708.08254 -1.2366212e-10 -1.2132013e-10 -1.3747445e-11 3 0 -2.2752636 -8.6039732e-05 -8.6039914e-05 -8.6039888e-05 3.741387e-11 3.1573439e-11 5.2904632e-12 -52.468825 -8.4914613e-05 -8.4914793e-05 -8.4914768e-05 3.6924619e-11 3.1160562e-11 5.2212813e-12 Loop time of 0.000422895 on 1 procs for 3 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 = -52.4687980226047 -52.4688249570728 -52.4688249570732 Force two-norm initial, final = 1.0410563 1.248158e-07 Force max component initial, final = 0.60105413 7.2062495e-08 Final line search alpha, max atom move = 1 7.2062495e-08 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0001887 | 0.0001887 | 0.0001887 | 0.0 | 44.62 Bond | 1.212e-06 | 1.212e-06 | 1.212e-06 | 0.0 | 0.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0543e-05 | 6.0543e-05 | 6.0543e-05 | 0.0 | 14.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.71e-07 | 7.71e-07 | 7.71e-07 | 0.0 | 0.18 Other | | 0.0001717 | | | 40.59 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 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 : 3 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 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 3 1.7374144e-13 -2.2752636 -8.6039976e-05 -8.6039924e-05 -8.6039903e-05 -7.8681659e-11 -8.0895512e-11 -7.9729808e-11 -52.468825 -8.4914854e-05 -8.4914803e-05 -8.4914782e-05 -7.765276e-11 -7.9837663e-11 -7.8687203e-11 4 1.7499318e-13 -2.2752636 -8.6039845e-05 -8.6039973e-05 -8.6039957e-05 -1.214383e-12 -2.4764609e-11 8.0661957e-12 -52.468825 -8.4914725e-05 -8.4914851e-05 -8.4914835e-05 -1.1985028e-12 -2.4440769e-11 7.9607162e-12 Loop time of 0.000133741 on 1 procs for 1 steps with 4 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -52.4688249570732 -52.4688249570732 -52.4688249570732 Force two-norm initial, final = 8.848597e-12 8.9314119e-12 Force max component initial, final = 4.0065729e-12 4.0354386e-12 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3958e-05 | 7.3958e-05 | 7.3958e-05 | 0.0 | 55.30 Bond | 8.52e-07 | 8.52e-07 | 8.52e-07 | 0.0 | 0.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9574e-05 | 2.9574e-05 | 2.9574e-05 | 0.0 | 22.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.936e-05 | | | 21.95 Nlocal: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2452 ave 2452 max 2452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 395 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.87494958648773, 0.0, 0.0) Angstrom Relaxed b = (-6.16642737750071e-17, 3.87494958648773, 0.0) Angstrom Relaxed c = (-1.10206168437318e-16, 2.23047798102547e-17, 3.87494958648773) Angstrom Energy per atom = -2.27526357698056 eV/atom ====================================== 3.87494958648773 3.87494958648773 3.87494958648773 -6.16642737750071e-17 -1.10206168437318e-16 2.23047798102547e-17 -2.27526357698056 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