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 = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 60 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 = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) 60 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 1 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-4.1008925 -2.3794 -6.4953) to (4.1008925 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4953) to (4.1008925 2.367503 6.4953) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1008925 -2.367503 -6.4628235) to (4.1008925 2.367503 6.4628235) 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) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581747 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025219148 estimated relative force accuracy = 7.5946714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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 = 2 1 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, 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) = 7.711 | 7.711 | 7.711 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 0.35823734 -10.307131 27191.09 27442.413 -4222.7457 -0.012071019 -2.6852802 -0.012250934 -237.6881 26835.519 27083.556 -4167.526 -0.011913169 -2.6501655 -0.012090732 Loop time of 1.893e-06 on 1 procs for 0 steps with 60 atoms 52.8% 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 Kspace | 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 | | 1.893e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1019229 -2.367503 -6.4628235) to (4.1019229 2.367503 6.4628235) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4628235) to (4.1019229 2.3680978 6.4628235) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1019229 -2.3680978 -6.4644473) to (4.1019229 2.3680978 6.4644473) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058054 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002523263 estimated relative force accuracy = 7.5987316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.35510174 -10.307194 24854.118 25104.697 -6199.522 -0.01522115 -2.7106864 -0.01625475 -237.68954 24529.107 24776.41 -6118.4525 -0.015022107 -2.6752394 -0.016042191 Loop time of 8.61e-07 on 1 procs for 0 steps with 60 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1029533 -2.3680978 -6.4644473) to (4.1029533 2.3680978 6.4644473) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4644473) to (4.1029533 2.3686927 6.4644473) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1029533 -2.3686927 -6.4660712) to (4.1029533 2.3686927 6.4660712) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579334 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025246126 estimated relative force accuracy = 7.6027959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.35198211 -10.307248 22529.191 22778.719 -8167.0577 -0.0043232651 -2.7367983 -0.01268647 -237.69078 22234.583 22480.848 -8060.2593 -0.0042667309 -2.7010099 -0.012520572 Loop time of 8.92e-07 on 1 procs for 0 steps with 60 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1039836 -2.3686927 -6.4660712) to (4.1039836 2.3686927 6.4660712) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.4660712) to (4.1039836 2.3692876 6.4660712) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.1039836 -2.3692876 -6.467695) to (4.1039836 2.3692876 6.467695) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578128 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025259635 estimated relative force accuracy = 7.6068641e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.34886627 -10.307288 20216.925 20465.507 -10122.435 -0.0097523839 -2.7148673 -0.016337329 -237.69172 19952.553 20197.885 -9990.0662 -0.0096248546 -2.6793657 -0.01612369 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.105014 -2.3692876 -6.467695) to (4.105014 2.3692876 6.467695) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.467695) to (4.105014 2.3698824 6.467695) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.105014 -2.3698824 -6.4693188) to (4.105014 2.3698824 6.4693188) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576922 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025273158 estimated relative force accuracy = 7.6109364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.34576716 -10.307327 17915.541 18163.422 -12069.61 -0.0056956717 -2.7564115 -0.014104067 -237.69262 17681.264 17925.904 -11911.779 -0.0056211909 -2.7203666 -0.013919632 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1060444 -2.3698824 -6.4693188) to (4.1060444 2.3698824 6.4693188) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4693188) to (4.1060444 2.3704772 6.4693188) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1060444 -2.3704772 -6.4709426) to (4.1060444 2.3704772 6.4709426) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575716 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025286693 estimated relative force accuracy = 7.6150126e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.34267936 -10.307355 15626.047 15872.859 -14005.466 -0.012502706 -2.8165041 -0.013181468 -237.69324 15421.71 15665.294 -13822.321 -0.012339211 -2.7796734 -0.013009098 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 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 Kspace | 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 | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41316 ave 41316 max 41316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41316 Ave neighs/atom = 688.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1070748 -2.3704772 -6.4709426) to (4.1070748 2.3704772 6.4709426) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4709426) to (4.1070748 2.3710721 6.4709426) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1070748 -2.3710721 -6.4725665) to (4.1070748 2.3710721 6.4725665) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574511 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025300242 estimated relative force accuracy = 7.6190928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.33960607 -10.307372 13348.379 13594.245 -15932.076 -0.0058919322 -2.790331 -0.010364255 -237.69364 13173.825 13416.477 -15723.737 -0.0058148849 -2.7538426 -0.010228724 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1081051 -2.3710721 -6.4725665) to (4.1081051 2.3710721 6.4725665) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4725665) to (4.1081051 2.3716669 6.4725665) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1081051 -2.3716669 -6.4741903) to (4.1081051 2.3716669 6.4741903) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573305 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025313804 estimated relative force accuracy = 7.623177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.33653702 -10.307384 11082.08 11327.039 -17848.567 -0.0079320388 -2.8374644 -0.013348282 -237.69392 10937.163 11178.919 -17615.166 -0.0078283136 -2.8003597 -0.01317373 Loop time of 8.31e-07 on 1 procs for 0 steps with 60 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1091355 -2.3716669 -6.4741903) to (4.1091355 2.3716669 6.4741903) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4741903) to (4.1091355 2.3722618 6.4741903) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305721 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002532738 estimated relative force accuracy = 7.6272652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.33348815 -10.307385 8827.4661 9071.7174 -19754.833 -0.010268456 -2.8756071 -0.018233882 -237.69395 8712.0316 8953.089 -19496.504 -0.010134179 -2.8380035 -0.017995442 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 atoms 124.8% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1101659 -2.3722618 -6.4758141) to (4.1101659 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4758141) to (4.1101659 2.3728566 6.4758141) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1101659 -2.3728566 -6.4774379) to (4.1101659 2.3728566 6.4774379) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570894 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025340969 estimated relative force accuracy = 7.6313574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.33044991 -10.307375 6585.2635 6828.5888 -21649.532 -0.011130013 -2.8424901 -0.011810307 -237.69372 6499.1497 6739.2932 -21366.427 -0.010984469 -2.8053196 -0.011655867 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1111963 -2.3728566 -6.4774379) to (4.1111963 2.3728566 6.4774379) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4774379) to (4.1111963 2.3734515 6.4774379) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1111963 -2.3734515 -6.4790618) to (4.1111963 2.3734515 6.4790618) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30433799 grid = 15 10 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164118 estimated relative force accuracy = 8.4815404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13224 3000 Generated 1 of 1 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) = 7.535 | 7.535 | 7.535 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 0.32741842 -10.307359 4353.0075 4595.3488 -23535.856 -0.0075957556 -2.9028651 -0.012028683 -237.69335 4296.0844 4535.2567 -23228.084 -0.007496428 -2.8649051 -0.011871387 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1122266 -2.3734515 -6.4790618) to (4.1122266 2.3734515 6.4790618) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4790618) to (4.1122266 2.3740463 6.4790618) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.1122266 -2.3740463 -6.4806856) to (4.1122266 2.3740463 6.4806856) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568484 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025368186 estimated relative force accuracy = 7.6395538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.3244008 -10.307332 2133.9963 2375.5458 -25412.927 -0.0077176655 -2.9220795 -0.011489038 -237.69273 2106.0906 2344.4814 -25080.609 -0.0076167436 -2.8838682 -0.011338799 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.113257 -2.3740463 -6.4806856) to (4.113257 2.3740463 6.4806856) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4806856) to (4.113257 2.3746412 6.4806856) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.113257 -2.3746412 -6.4823094) to (4.113257 2.3746412 6.4823094) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567279 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025381814 estimated relative force accuracy = 7.6436579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.32139665 -10.307307 -75.90556 164.89659 -27280.664 -0.010693221 -2.9508434 -0.013524791 -237.69214 -74.912963 162.74028 -26923.922 -0.010553388 -2.912256 -0.01334793 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41064 ave 41064 max 41064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41064 Ave neighs/atom = 684.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1142874 -2.3746412 -6.4823094) to (4.1142874 2.3746412 6.4823094) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4823094) to (4.1142874 2.375236 6.4823094) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1142874 -2.375236 -6.4839332) to (4.1142874 2.375236 6.4839332) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566074 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025395456 estimated relative force accuracy = 7.647766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.31840152 -10.30726 -2271.9885 -2032.3384 -29137.853 -0.0050759229 -2.9393239 -0.010452399 -237.69105 -2242.2783 -2005.7621 -28756.825 -0.0050095464 -2.9008872 -0.010315715 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1153177 -2.375236 -6.4839332) to (4.1153177 2.375236 6.4839332) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4839332) to (4.1153177 2.3758309 6.4839332) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1153177 -2.3758309 -6.4855571) to (4.1153177 2.3758309 6.4855571) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564869 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002540911 estimated relative force accuracy = 7.6518781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.31541791 -10.30721 -4458.0664 -4218.9333 -30985.962 -0.0058231312 -2.9414962 -0.01002277 -237.68991 -4399.7695 -4163.7634 -30580.767 -0.0057469836 -2.9030311 -0.0098917048 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1163481 -2.3758309 -6.4855571) to (4.1163481 2.3758309 6.4855571) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4855571) to (4.1163481 2.3764258 6.4855571) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1163481 -2.3764258 -6.4871809) to (4.1163481 2.3764258 6.4871809) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563664 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025422778 estimated relative force accuracy = 7.6559942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.31244486 -10.307156 -6633.7486 -6395.6849 -32824.128 -0.0098534476 -3.0209709 -0.012305001 -237.68867 -6547.0008 -6312.0503 -32394.896 -0.0097245967 -2.9814665 -0.012144092 Loop time of 8.31e-07 on 1 procs for 0 steps with 60 atoms 240.7% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1173785 -2.3764258 -6.4871809) to (4.1173785 2.3764258 6.4871809) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4871809) to (4.1173785 2.3770206 6.4871809) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1173785 -2.3770206 -6.4888047) to (4.1173785 2.3770206 6.4888047) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002543646 estimated relative force accuracy = 7.6601143e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.30948867 -10.30709 -8797.384 -8560.2568 -34653.033 -0.0083621664 -2.9933249 -0.018063914 -237.68714 -8682.343 -8448.3166 -34199.885 -0.0082528166 -2.954182 -0.017827697 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1184089 -2.3770206 -6.4888047) to (4.1184089 2.3770206 6.4888047) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4888047) to (4.1184089 2.3776154 6.4888047) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1184089 -2.3776154 -6.4904285) to (4.1184089 2.3776154 6.4904285) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561255 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025450154 estimated relative force accuracy = 7.6642383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.30653948 -10.307016 -10950.385 -10713.946 -36472.881 -0.0089395581 -3.0516783 -0.013937704 -237.68545 -10807.19 -10573.843 -35995.935 -0.0088226579 -3.0117724 -0.013755445 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 269.5% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1194393 -2.3776154 -6.4904285) to (4.1194393 2.3776154 6.4904285) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4904285) to (4.1194393 2.3782103 6.4904285) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1194393 -2.3782103 -6.4920524) to (4.1194393 2.3782103 6.4920524) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056005 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025463862 estimated relative force accuracy = 7.6683664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.30359907 -10.306938 -13093.068 -12857.512 -38282.648 -0.012351362 -3.0362015 -0.011884245 -237.68364 -12921.853 -12689.377 -37782.036 -0.012189847 -2.9964979 -0.011728838 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 269.5% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1204696 -2.3782103 -6.4920524) to (4.1204696 2.3782103 6.4920524) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4920524) to (4.1204696 2.3788051 6.4920524) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1204696 -2.3788051 -6.4936762) to (4.1204696 2.3788051 6.4936762) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558846 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025477583 estimated relative force accuracy = 7.6724983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.30067609 -10.306841 -15220.602 -14985.943 -40082.779 -0.012092886 -3.0563419 -0.0096207755 -237.68139 -15021.566 -14789.976 -39558.627 -0.011934751 -3.0163749 -0.0094949672 Loop time of 9.92e-07 on 1 procs for 0 steps with 60 atoms 302.4% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1215 -2.3788051 -6.4936762) to (4.1215 2.3788051 6.4936762) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4936762) to (4.1215 2.3794 6.4936762) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1215 -2.3794 -6.4953) to (4.1215 2.3794 6.4953) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557642 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025491317 estimated relative force accuracy = 7.6766343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.29775972 -10.306744 -17340.784 -17106.81 -41874.467 -0.00072979201 -3.1049483 -0.010181051 -237.67917 -17114.024 -16883.108 -41326.885 -0.00072024872 -3.0643458 -0.010047916 Loop time of 8.61e-07 on 1 procs for 0 steps with 60 atoms 116.1% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1225304 -2.3794 -6.4953) to (4.1225304 2.3794 6.4953) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4953) to (4.1225304 2.3799949 6.4953) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1225304 -2.3799949 -6.4969238) to (4.1225304 2.3799949 6.4969238) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556438 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025505064 estimated relative force accuracy = 7.6807742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.29485605 -10.306642 -19451.584 -19218.635 -43657.302 -0.0082456746 -3.0741858 -0.01251175 -237.67682 -19197.221 -18967.318 -43086.407 -0.0081378481 -3.0339855 -0.012348137 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40814 ave 40814 max 40814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40814 Ave neighs/atom = 680.23333 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1235608 -2.3799949 -6.4969238) to (4.1235608 2.3799949 6.4969238) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4969238) to (4.1235608 2.3805897 6.4969238) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1235608 -2.3805897 -6.4985476) to (4.1235608 2.3805897 6.4985476) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555234 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025518824 estimated relative force accuracy = 7.6849182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.29196604 -10.306522 -21546.807 -21314.736 -45427.989 -0.0038122036 -3.1065306 -0.014772563 -237.67405 -21265.046 -21036.009 -44833.94 -0.0037623524 -3.0659073 -0.014579386 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 atoms 249.7% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40805 ave 40805 max 40805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40805 Ave neighs/atom = 680.08333 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1245911 -2.3805897 -6.4985476) to (4.1245911 2.3805897 6.4985476) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.4985476) to (4.1245911 2.3811845 6.4985476) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1245911 -2.3811845 -6.5001715) to (4.1245911 2.3811845 6.5001715) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055403 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025532598 estimated relative force accuracy = 7.689066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.28908327 -10.306403 -23634.568 -23403.035 -47192.643 -0.0079782709 -3.190038 -0.011941991 -237.67131 -23325.505 -23097 -46575.518 -0.0078739412 -3.1483227 -0.011785829 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40632 ave 40632 max 40632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40632 Ave neighs/atom = 677.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1256215 -2.3811845 -6.5001715) to (4.1256215 2.3811845 6.5001715) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5001715) to (4.1256215 2.3817794 6.5001715) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1256215 -2.3817794 -6.5017953) to (4.1256215 2.3817794 6.5017953) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30552826 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025546385 estimated relative force accuracy = 7.6932179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.28620966 -10.306276 -25711.789 -25481.397 -48946.657 -0.0074804253 -3.135487 -0.013641719 -237.66838 -25375.563 -25148.184 -48306.595 -0.0073826058 -3.094485 -0.01346333 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40560 ave 40560 max 40560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40560 Ave neighs/atom = 676 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1266519 -2.3817794 -6.5017953) to (4.1266519 2.3817794 6.5017953) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5017953) to (4.1266519 2.3823742 6.5017953) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1266519 -2.3823742 -6.5034191) to (4.1266519 2.3823742 6.5034191) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30551622 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025560185 estimated relative force accuracy = 7.6973737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.28335491 -10.306137 -27779.629 -27549.948 -50691.092 -0.0054656992 -3.1851275 -0.015906328 -237.66518 -27416.362 -27189.685 -50028.219 -0.0053942257 -3.1434764 -0.015698325 Loop time of 8.21e-07 on 1 procs for 0 steps with 60 atoms 243.6% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40488 ave 40488 max 40488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40488 Ave neighs/atom = 674.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1276823 -2.3823742 -6.5034191) to (4.1276823 2.3823742 6.5034191) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.5034191) to (4.1276823 2.3829691 6.5034191) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1276823 -2.3829691 -6.505043) to (4.1276823 2.3829691 6.505043) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30550419 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025573998 estimated relative force accuracy = 7.7015335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.28050423 -10.305992 -29834.755 -29605.857 -52427.36 -0.015288581 -3.2057133 -0.011986404 -237.66181 -29444.614 -29218.709 -51741.781 -0.015088657 -3.1637931 -0.011829661 Loop time of 1.362e-06 on 1 procs for 0 steps with 60 atoms 220.3% 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 Kspace | 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 | | 1.362e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40452 ave 40452 max 40452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40452 Ave neighs/atom = 674.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1287126 -2.3829691 -6.505043) to (4.1287126 2.3829691 6.505043) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.505043) to (4.1287126 2.3835639 6.505043) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.1287126 -2.3835639 -6.5066668) to (4.1287126 2.3835639 6.5066668) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30549215 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025587824 estimated relative force accuracy = 7.7056972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.27766636 -10.305843 -31880.317 -31652.175 -54154.272 -0.0092180949 -3.2074747 -0.01119035 -237.65839 -31463.427 -31238.268 -53446.111 -0.0090975523 -3.1655314 -0.011044017 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40380 ave 40380 max 40380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40380 Ave neighs/atom = 673 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.129743 -2.3835639 -6.5066668) to (4.129743 2.3835639 6.5066668) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5066668) to (4.129743 2.3841588 6.5066668) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.129743 -2.3841588 -6.5082906) to (4.129743 2.3841588 6.5082906) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30548012 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025601664 estimated relative force accuracy = 7.7098649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.27484117 -10.305681 -33914.327 -33687.152 -55871.749 -0.007616259 -3.233598 -0.017239371 -237.65465 -33470.838 -33246.634 -55141.129 -0.0075166632 -3.1913131 -0.017013936 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40308 ave 40308 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40308 Ave neighs/atom = 671.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1307734 -2.3841588 -6.5082906) to (4.1307734 2.3841588 6.5082906) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5082906) to (4.1307734 2.3847536 6.5082906) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1307734 -2.3847536 -6.5099144) to (4.1307734 2.3847536 6.5099144) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30546809 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025615516 estimated relative force accuracy = 7.7140366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.27202578 -10.305511 -35938.028 -35711.574 -57580.428 -0.0027144692 -3.247659 -0.012689557 -237.65072 -35468.076 -35244.583 -56827.465 -0.0026789728 -3.2051902 -0.012523619 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40308 ave 40308 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40308 Ave neighs/atom = 671.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1318037 -2.3847536 -6.5099144) to (4.1318037 2.3847536 6.5099144) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5099144) to (4.1318037 2.3853485 6.5099144) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1318037 -2.3853485 -6.5115383) to (4.1318037 2.3853485 6.5115383) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30545606 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025629382 estimated relative force accuracy = 7.7182122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.26921811 -10.305337 -37951.507 -37725.934 -59280.481 -0.0069235713 -3.2971179 -0.01551868 -237.64672 -37455.226 -37232.602 -58505.286 -0.0068330336 -3.2540024 -0.015315747 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 262.8% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40308 ave 40308 max 40308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40308 Ave neighs/atom = 671.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1328341 -2.3853485 -6.5115383) to (4.1328341 2.3853485 6.5115383) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5115383) to (4.1328341 2.3859434 6.5115383) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1328341 -2.3859434 -6.5131621) to (4.1328341 2.3859434 6.5131621) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30544403 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025643261 estimated relative force accuracy = 7.7223918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.26642467 -10.305154 -39954.405 -39729.633 -60971.469 -0.0081586876 -3.2772913 -0.012788047 -237.64249 -39431.932 -39210.099 -60174.162 -0.0080519987 -3.2344351 -0.012620821 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 atoms 273.6% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1338645 -2.3859434 -6.5131621) to (4.1338645 2.3859434 6.5131621) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5131621) to (4.1338645 2.3865382 6.5131621) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1338645 -2.3865382 -6.5147859) to (4.1338645 2.3865382 6.5147859) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305432 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025657153 estimated relative force accuracy = 7.7265754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.26364464 -10.30496 -41946.929 -41723.038 -62653.196 -0.0082820942 -3.2932823 -0.013655249 -237.63804 -41398.4 -41177.437 -61833.896 -0.0081737915 -3.2502169 -0.013476683 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% 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 Kspace | 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 | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40200 ave 40200 max 40200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40200 Ave neighs/atom = 670 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1348949 -2.3865382 -6.5147859) to (4.1348949 2.3865382 6.5147859) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5147859) to (4.1348949 2.3871331 6.5147859) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1348949 -2.3871331 -6.5164097) to (4.1348949 2.3871331 6.5164097) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30541997 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025671058 estimated relative force accuracy = 7.7307629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.26086609 -10.304761 -43929.139 -43705.92 -64326.692 -0.0097215935 -3.3192907 -0.011728453 -237.63345 -43354.69 -43134.389 -63485.509 -0.0095944668 -3.2758852 -0.011575083 Loop time of 8.32e-07 on 1 procs for 0 steps with 60 atoms 120.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1359253 -2.3871331 -6.5164097) to (4.1359253 2.3871331 6.5164097) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5164097) to (4.1359253 2.3877279 6.5164097) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1359253 -2.3877279 -6.5180336) to (4.1359253 2.3877279 6.5180336) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30540794 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025684976 estimated relative force accuracy = 7.7349543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.25810634 -10.304556 -45901.425 -45678.896 -65991.27 -0.01044197 -3.3408821 -0.01457008 -237.62871 -45301.184 -45081.566 -65128.32 -0.010305423 -3.2971943 -0.014379551 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% 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 Kspace | 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 | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1369556 -2.3877279 -6.5180336) to (4.1369556 2.3877279 6.5180336) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5180336) to (4.1369556 2.3883227 6.5180336) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.1369556 -2.3883227 -6.5196574) to (4.1369556 2.3883227 6.5196574) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30403269 grid = 15 10 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002856969 estimated relative force accuracy = 8.6036771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 13224 3000 Generated 1 of 1 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) = 7.535 | 7.535 | 7.535 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 0.25535686 -10.304343 -47863.993 -47642.539 -67646.789 -0.0074095615 -3.3774396 -0.013478975 -237.6238 -47238.089 -47019.53 -66762.19 -0.0073126686 -3.3332738 -0.013302714 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 134.8% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.137986 -2.3883227 -6.5196574) to (4.137986 2.3883227 6.5196574) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5196574) to (4.137986 2.3889176 6.5196574) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.137986 -2.3889176 -6.5212812) to (4.137986 2.3889176 6.5212812) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30538389 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025712852 estimated relative force accuracy = 7.7433491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.25261162 -10.304116 -49812.839 -49591.881 -69292.458 -0.0046247885 -3.3672238 -0.0089292784 -237.61857 -49161.45 -48943.381 -68386.339 -0.0045643114 -3.3231915 -0.0088125126 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 259.4% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1390164 -2.3889176 -6.5212812) to (4.1390164 2.3889176 6.5212812) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.5212812) to (4.1390164 2.3895125 6.5212812) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1390164 -2.3895125 -6.522905) to (4.1390164 2.3895125 6.522905) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30537187 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002572681 estimated relative force accuracy = 7.7475524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.24988053 -10.303892 -51755.464 -51535.392 -70931.442 -0.010558327 -3.4056599 -0.015265604 -237.61339 -51078.671 -50861.478 -70003.89 -0.010420258 -3.3611249 -0.01506598 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 atoms 135.0% 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 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40128 ave 40128 max 40128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40128 Ave neighs/atom = 668.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1400467 -2.3895125 -6.522905) to (4.1400467 2.3895125 6.522905) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.522905) to (4.1400467 2.3901073 6.522905) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1400467 -2.3901073 -6.5245289) to (4.1400467 2.3901073 6.5245289) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30535985 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025740781 estimated relative force accuracy = 7.7517597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.2471619 -10.303652 -53686.008 -53466.893 -72561.685 -0.010257026 -3.4283589 -0.0072842759 -237.60787 -52983.97 -52767.721 -71612.815 -0.010122898 -3.3835271 -0.0071890214 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39984 ave 39984 max 39984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39984 Ave neighs/atom = 666.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1410771 -2.3901073 -6.5245289) to (4.1410771 2.3901073 6.5245289) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5245289) to (4.1410771 2.3907022 6.5245289) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1410771 -2.3907022 -6.5261527) to (4.1410771 2.3907022 6.5261527) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30534783 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025754765 estimated relative force accuracy = 7.7559709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.24445141 -10.303407 -55607.059 -55388.52 -74181.161 -0.0069910307 -3.4228722 -0.0078772066 -237.60221 -54879.901 -54664.219 -73211.113 -0.0068996109 -3.3781122 -0.0077741985 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 266.3% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39984 ave 39984 max 39984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39984 Ave neighs/atom = 666.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1421075 -2.3907022 -6.5261527) to (4.1421075 2.3907022 6.5261527) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5261527) to (4.1421075 2.391297 6.5261527) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1421075 -2.391297 -6.5277765) to (4.1421075 2.391297 6.5277765) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30533581 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025768762 estimated relative force accuracy = 7.7601861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 7.711 | 7.711 | 7.711 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 0.24175272 -10.303162 -57520.498 -57302.723 -75795.485 -0.003955472 -3.4692978 -0.012287556 -237.59657 -56768.318 -56553.39 -74804.327 -0.0039037474 -3.4239307 -0.012126875 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39840 ave 39840 max 39840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39840 Ave neighs/atom = 664 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 610.46110801146755875 found at scale 0.99699999999999999734 at step number -12 Changing box ... triclinic box = (-4.1091355 -2.391297 -6.5277765) to (4.1091355 2.391297 6.5277765) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.5277765) to (4.1091355 2.3722618 6.5277765) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) triclinic box = (-4.1091355 -2.3722618 -6.4758141) to (4.1091355 2.3722618 6.4758141) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.305721 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002532738 estimated relative force accuracy = 7.6272652e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 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) = 8.836 | 8.836 | 8.836 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 -10.307385 8827.4661 9071.7174 -19754.833 -0.010268456 -2.8756071 -0.018233882 -237.69395 8712.0316 8953.089 -19496.504 -0.010134179 -2.8380035 -0.017995442 53 0 -10.3078 1677.4776 1720.4387 -4226.1082 -0.050086723 -1.3532937 -0.052421511 -237.70352 1655.5417 1697.941 -4170.8446 -0.049431752 -1.3355971 -0.051736009 Loop time of 0.248294 on 1 procs for 53 steps with 60 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -237.693951369304 -237.703521575975 -237.703521575975 Force two-norm initial, final = 170.5395 35.420202 Force max component initial, final = 143.59194 30.842206 Final line search alpha, max atom move = 3.9578983e-10 1.2207031e-08 Iterations, force evaluations = 53 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10051 | 0.10051 | 0.10051 | 0.0 | 40.48 Bond | 3.2822e-05 | 3.2822e-05 | 3.2822e-05 | 0.0 | 0.01 Kspace | 0.048686 | 0.048686 | 0.048686 | 0.0 | 19.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023526 | 0.0023526 | 0.0023526 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3841e-05 | 4.3841e-05 | 4.3841e-05 | 0.0 | 0.02 Other | | 0.09667 | | | 38.93 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578859 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025206761 estimated relative force accuracy = 7.5909411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 53 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) = 7.711 | 7.711 | 7.711 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 53 0.27911901 -10.3078 1677.4984 1720.4597 -4226.1368 -0.050204023 -1.3532469 -0.052511413 -237.70352 1655.5622 1697.9617 -4170.8728 -0.049547518 -1.3355509 -0.051824735 153 0.0021515394 -10.30907 -12626.694 -12604.613 4450.1104 0.0026242264 -0.54062608 -0.0011580303 -237.73281 -12461.578 -12439.786 4391.9175 0.0025899101 -0.53355646 -0.0011428871 Loop time of 0.157587 on 1 procs for 100 steps with 60 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -237.703521512247 -237.732809067352 -237.732808597776 Force two-norm initial, final = 38.449589 0.22591413 Force max component initial, final = 6.4366373 0.049615677 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 100 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10351 | 0.10351 | 0.10351 | 0.0 | 65.69 Bond | 2.5401e-05 | 2.5401e-05 | 2.5401e-05 | 0.0 | 0.02 Kspace | 0.051118 | 0.051118 | 0.051118 | 0.0 | 32.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002444 | 0.002444 | 0.002444 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004875 | | | 0.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41352 ave 41352 max 41352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41352 Ave neighs/atom = 689.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-4.0967152 -2.3771057 -6.4447017) to (4.0967152 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4447017) to (4.0967152 2.3652201 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6676853e-09) triclinic box = (-4.0967152 -2.3652201 -6.4124782) to (4.0967152 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30602879 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024941121 estimated relative force accuracy = 7.5109445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.046916341 -10.307922 33286.038 33309.311 45517.066 0.0089749613 -0.30613955 -0.007020934 -237.70632 32850.765 32873.734 44921.851 0.0088575981 -0.30213625 -0.0069291232 Loop time of 8.31e-07 on 1 procs for 0 steps with 60 atoms 240.7% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0977445 -2.3652201 -6.4124782) to (4.0977445 2.3652201 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4124782) to (4.0977445 2.3658144 6.4124782) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6792794e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.718924e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6293469e-09) triclinic box = (-4.0977445 -2.3658144 -6.4140894) to (4.0977445 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30601677 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024954278 estimated relative force accuracy = 7.5149067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.044390282 -10.308061 30877.1 30900.339 43361.276 0.007629657 -0.31832766 0.0067263547 -237.70953 30473.328 30496.264 42794.252 0.007529886 -0.31416497 0.006638396 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0987738 -2.3658144 -6.4140894) to (4.0987738 2.3658144 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4140894) to (4.0987738 2.3664087 6.4140894) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6799526e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7201096e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6312638e-09) triclinic box = (-4.0987738 -2.3664087 -6.4157006) to (4.0987738 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30600475 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024967448 estimated relative force accuracy = 7.5188728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.041872852 -10.308189 28480.5 28503.69 41220.581 0.010798554 -0.33592657 -0.0027293367 -237.7125 28108.069 28130.954 40681.55 0.010657344 -0.33153375 -0.0026936459 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 266.3% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0998031 -2.3664087 -6.4157006) to (4.0998031 2.3664087 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4157006) to (4.0998031 2.367003 6.4157006) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6806258e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7212953e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6331808e-09) triclinic box = (-4.0998031 -2.367003 -6.4173118) to (4.0998031 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30599273 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024980631 estimated relative force accuracy = 7.5228429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.039358254 -10.308317 26095.481 26118.594 39086.96 0.0070299839 -0.33720256 0.00081045555 -237.71545 25754.238 25777.048 38575.83 0.0069380547 -0.33279305 0.00079985744 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 134.8% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1008325 -2.367003 -6.4173118) to (4.1008325 2.367003 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4173118) to (4.1008325 2.3675972 6.4173118) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6812989e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7224809e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6350977e-09) triclinic box = (-4.1008325 -2.3675972 -6.4189229) to (4.1008325 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30598072 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024993828 estimated relative force accuracy = 7.526817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.036861358 -10.308423 23724.727 23747.811 36971.134 0.0029097012 -0.35090254 -0.00027558401 -237.71787 23414.485 23437.267 36487.672 0.0028716518 -0.34631388 -0.00027198027 Loop time of 1.032e-06 on 1 procs for 0 steps with 60 atoms 290.7% 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 Kspace | 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 | | 1.032e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1018618 -2.3675972 -6.4189229) to (4.1018618 2.3675972 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4189229) to (4.1018618 2.3681915 6.4189229) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6819721e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7236666e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6370146e-09) triclinic box = (-4.1018618 -2.3681915 -6.4205341) to (4.1018618 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059687 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025007037 estimated relative force accuracy = 7.5307951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.034371511 -10.308529 21364.725 21387.717 34860.499 0.0019339024 -0.36406485 0.0070419536 -237.72033 21085.344 21108.036 34404.638 0.0019086133 -0.35930407 0.0069498678 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1028911 -2.3681915 -6.4205341) to (4.1028911 2.3681915 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4205341) to (4.1028911 2.3687858 6.4205341) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6826453e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7248523e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6389315e-09) triclinic box = (-4.1028911 -2.3687858 -6.4221453) to (4.1028911 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30595668 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002502026 estimated relative force accuracy = 7.5347771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.031890355 -10.308627 19016.217 19039.179 32759.009 0.0019098123 -0.37737689 -0.0091321497 -237.7226 18767.547 18790.209 32330.629 0.0018848382 -0.37244203 -0.009012731 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1039204 -2.3687858 -6.4221453) to (4.1039204 2.3687858 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4221453) to (4.1039204 2.3693801 6.4221453) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6833185e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7260379e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6408484e-09) triclinic box = (-4.1039204 -2.3693801 -6.4237565) to (4.1039204 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30594467 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025033496 estimated relative force accuracy = 7.538763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.029417445 -10.308714 16680.107 16703.006 30670.322 0.0109616 -0.38697495 0.0038439508 -237.7246 16461.986 16484.585 30269.254 0.010818258 -0.38191458 0.0037936844 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1049498 -2.3693801 -6.4237565) to (4.1049498 2.3693801 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4237565) to (4.1049498 2.3699743 6.4237565) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6839917e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7272236e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6427654e-09) triclinic box = (-4.1049498 -2.3699743 -6.4253676) to (4.1049498 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593266 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025046745 estimated relative force accuracy = 7.542753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.026955653 -10.308796 14355.156 14377.973 28590.684 0.0043312072 -0.39657111 0.002096007 -237.72648 14167.437 14189.956 28216.811 0.0042745692 -0.39138525 0.0020685981 Loop time of 8.91e-07 on 1 procs for 0 steps with 60 atoms 224.5% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1059791 -2.3699743 -6.4253676) to (4.1059791 2.3699743 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4253676) to (4.1059791 2.3705686 6.4253676) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6846649e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7284092e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6446823e-09) triclinic box = (-4.1059791 -2.3705686 -6.4269788) to (4.1059791 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592065 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025060008 estimated relative force accuracy = 7.5467469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.024533539 -10.308863 12044.276 12067.051 26522.069 0.012636474 -0.40419503 0.0037382908 -237.72802 11886.776 11909.253 26175.247 0.012471231 -0.39890948 0.0036894062 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 273.2% 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 Kspace | 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 | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1070084 -2.3705686 -6.4269788) to (4.1070084 2.3705686 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.4269788) to (4.1070084 2.3711629 6.4269788) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6853381e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7295949e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6465992e-09) triclinic box = (-4.1070084 -2.3711629 -6.42859) to (4.1070084 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590864 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025073283 estimated relative force accuracy = 7.5507448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.022239207 -10.308925 9743.0163 9765.72 24464.442 0.0090491665 -0.41410965 0.0023374664 -237.72946 9615.6095 9638.0163 24144.527 0.008930833 -0.40869444 0.0023068999 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1080377 -2.3711629 -6.42859) to (4.1080377 2.3711629 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.42859) to (4.1080377 2.3717572 6.42859) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6860112e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7307805e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.6485161e-09) triclinic box = (-4.1080377 -2.3717572 -6.4302012) to (4.1080377 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589663 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025086572 estimated relative force accuracy = 7.5547466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.019949122 -10.308982 7453.0409 7475.6139 22415.811 0.00086719224 -0.43812896 -0.004221502 -237.73078 7355.5795 7377.8573 22122.685 0.0008558522 -0.43239966 -0.0041662985 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1090671 -2.3717572 -6.4302012) to (4.1090671 2.3717572 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4302012) to (4.1090671 2.3723514 6.4302012) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6866844e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7319662e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.650433e-09) triclinic box = (-4.1090671 -2.3723514 -6.4318123) to (4.1090671 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588462 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025099874 estimated relative force accuracy = 7.5587524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.017673529 -10.309023 5176.5406 5199.1063 20379.49 0.0054095219 -0.44602812 -0.0037903197 -237.73173 5108.8483 5131.1189 20112.993 0.0053387831 -0.44019552 -0.0037407547 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1100964 -2.3723514 -6.4318123) to (4.1100964 2.3723514 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4318123) to (4.1100964 2.3729457 6.4318123) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6873576e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7331519e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.65235e-09) triclinic box = (-4.1100964 -2.3729457 -6.4334235) to (4.1100964 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587261 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025113188 estimated relative force accuracy = 7.5627621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.015405726 -10.309055 2912.1426 2934.6561 18352.503 0.0076713032 -0.45942624 0.0038790477 -237.73247 2874.0613 2896.2804 18112.512 0.0075709877 -0.45341845 0.0038283224 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1111257 -2.3729457 -6.4334235) to (4.1111257 2.3729457 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4334235) to (4.1111257 2.37354 6.4334235) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.6880308e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7343375e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6542669e-09) triclinic box = (-4.1111257 -2.37354 -6.4350347) to (4.1111257 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058606 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025126517 estimated relative force accuracy = 7.5667758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.013149901 -10.30909 656.19076 678.64644 16335.352 -0.0024570467 -0.46274401 -0.0026725104 -237.73327 647.60993 669.77196 16121.739 -0.0024249166 -0.45669283 -0.0026375627 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.112155 -2.37354 -6.4350347) to (4.112155 2.37354 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4350347) to (4.112155 2.3741343 6.4350347) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.688704e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7355232e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6561838e-09) triclinic box = (-4.112155 -2.3741343 -6.4366459) to (4.112155 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058486 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025139858 estimated relative force accuracy = 7.5707935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.010897388 -10.309108 -1586.4465 -1564.0987 14329.41 0.0016765952 -0.47805065 0.0028434852 -237.73367 -1565.701 -1543.6454 14142.028 0.0016546709 -0.47179931 0.0028063017 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 atoms 280.9% 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 Kspace | 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 | | 7.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1131844 -2.3741343 -6.4366459) to (4.1131844 2.3741343 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.4366459) to (4.1131844 2.3747286 6.4366459) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6893772e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7367088e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6581007e-09) triclinic box = (-4.1131844 -2.3747286 -6.438257) to (4.1131844 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583659 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025153212 estimated relative force accuracy = 7.5748151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0086580442 -10.309112 -3815.6121 -3793.3225 12333.833 0.012025437 -0.48838701 0.011390284 -237.73378 -3765.7163 -3743.7183 12172.547 0.011868183 -0.4820005 0.011241337 Loop time of 8.81e-07 on 1 procs for 0 steps with 60 atoms 227.0% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1142137 -2.3747286 -6.438257) to (4.1142137 2.3747286 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.438257) to (4.1142137 2.3753228 6.438257) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6900504e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7378945e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6600177e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025166579 estimated relative force accuracy = 7.5788407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0064275024 -10.309118 -6036.3356 -6014.0284 10347.145 0.0067181702 -0.49819821 0.0022094224 -237.73392 -5957.4 -5935.3846 10211.838 0.0066303185 -0.4916834 0.0021805304 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 atoms 273.6% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41280 ave 41280 max 41280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41280 Ave neighs/atom = 688 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.115243 -2.3753228 -6.4398682) to (4.115243 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4398682) to (4.115243 2.3759171 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7390802e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6619346e-09) triclinic box = (-4.115243 -2.3759171 -6.4414794) to (4.115243 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581259 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002517996 estimated relative force accuracy = 7.5828702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0042062796 -10.309115 -8245.7278 -8223.5129 8371.4072 0.016004119 -0.50848742 0.0055477365 -237.73383 -8137.9006 -8115.9762 8261.9365 0.015794837 -0.50183806 0.0054751902 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 atoms 126.4% 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 Kspace | 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 | | 7.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41208 ave 41208 max 41208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41208 Ave neighs/atom = 686.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1162723 -2.3759171 -6.4414794) to (4.1162723 2.3759171 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4414794) to (4.1162723 2.3765114 6.4414794) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6913967e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7402658e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6638515e-09) triclinic box = (-4.1162723 -2.3765114 -6.4430906) to (4.1162723 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580059 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025193354 estimated relative force accuracy = 7.5869037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0019922193 -10.309096 -10441.642 -10419.512 6406.4971 0.0034472459 -0.51877762 0.010484599 -237.73341 -10305.1 -10283.258 6322.7211 0.0034021672 -0.5119937 0.010347494 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41208 ave 41208 max 41208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41208 Ave neighs/atom = 686.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1173017 -2.3765114 -6.4430906) to (4.1173017 2.3765114 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4430906) to (4.1173017 2.3771057 6.4430906) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6920699e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7414515e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6657684e-09) triclinic box = (-4.1173017 -2.3771057 -6.4447017) to (4.1173017 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578859 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025206761 estimated relative force accuracy = 7.5909411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0021515394 -10.30907 -12626.694 -12604.613 4450.1104 0.0026242132 -0.54062608 -0.0011580332 -237.73281 -12461.578 -12439.786 4391.9175 0.0025898971 -0.53355646 -0.0011428899 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.118331 -2.3771057 -6.4447017) to (4.118331 2.3771057 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4447017) to (4.118331 2.3776999 6.4447017) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6927431e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7426371e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6676853e-09) triclinic box = (-4.118331 -2.3776999 -6.4463129) to (4.118331 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577659 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002522018 estimated relative force accuracy = 7.5949824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0044941208 -10.309043 -14801.875 -14779.849 2507.0405 0.0071400885 -0.53740286 0.0034781347 -237.73219 -14608.315 -14586.577 2474.2566 0.0070467195 -0.53037538 0.003432652 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1193603 -2.3776999 -6.4463129) to (4.1193603 2.3776999 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4463129) to (4.1193603 2.3782942 6.4463129) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6934163e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7438228e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6696023e-09) triclinic box = (-4.1193603 -2.3782942 -6.4479241) to (4.1193603 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025233613 estimated relative force accuracy = 7.5990278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.0068183077 -10.309002 -16965.477 -16943.536 572.3673 0.0070408049 -0.55280083 -0.0056435254 -237.73123 -16743.624 -16721.97 564.8826 0.0069487342 -0.545572 -0.0055697266 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1203896 -2.3782942 -6.4479241) to (4.1203896 2.3782942 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4479241) to (4.1203896 2.3788885 6.4479241) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6940895e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7450085e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6715192e-09) triclinic box = (-4.1203896 -2.3788885 -6.4495353) to (4.1203896 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575259 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002524706 estimated relative force accuracy = 7.603077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.009134852 -10.30895 -19116.644 -19094.741 -1354.2484 0.0092618005 -0.56222498 -0.0012184503 -237.73004 -18866.661 -18845.044 -1336.5392 0.0091406864 -0.55487292 -0.001202517 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 atoms 269.9% 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 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.121419 -2.3788885 -6.4495353) to (4.121419 2.3788885 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4495353) to (4.121419 2.3794828 6.4495353) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6947627e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7461941e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.6734361e-09) triclinic box = (-4.121419 -2.3794828 -6.4511464) to (4.121419 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574059 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025260519 estimated relative force accuracy = 7.6071302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.011444565 -10.308888 -21254.486 -21232.607 -3270.0906 0.014595756 -0.57418467 0.011902426 -237.72861 -20976.547 -20954.953 -3227.3285 0.014404892 -0.56667621 0.011746781 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 134.8% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1224483 -2.3794828 -6.4511464) to (4.1224483 2.3794828 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4511464) to (4.1224483 2.380077 6.4511464) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.6954358e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7473798e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.675353e-09) triclinic box = (-4.1224483 -2.380077 -6.4527576) to (4.1224483 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057286 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025273991 estimated relative force accuracy = 7.6111874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.013742448 -10.308825 -23385.243 -23363.46 -5176.2599 0.010911775 -0.58040918 0.001135207 -237.72714 -23079.44 -23057.942 -5108.5714 0.010769084 -0.57281933 0.0011203622 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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 Kspace | 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 | | 7.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1234776 -2.380077 -6.4527576) to (4.1234776 2.380077 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4527576) to (4.1234776 2.3806713 6.4527576) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.696109e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7485654e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6772699e-09) triclinic box = (-4.1234776 -2.3806713 -6.4543688) to (4.1234776 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571661 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025287477 estimated relative force accuracy = 7.6152485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.016030186 -10.308749 -25504.074 -25482.304 -7072.3514 0.0087527355 -0.59625676 0.00075123907 -237.72541 -25170.564 -25149.079 -6979.8682 0.0086382783 -0.58845967 0.00074141532 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% 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 Kspace | 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 | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1245069 -2.3806713 -6.4543688) to (4.1245069 2.3806713 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.4543688) to (4.1245069 2.3812656 6.4543688) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6967822e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7497511e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6791869e-09) triclinic box = (-4.1245069 -2.3812656 -6.45598) to (4.1245069 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570461 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025300975 estimated relative force accuracy = 7.6193135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.018310411 -10.308671 -27612.688 -27591.023 -8959.8185 0.0098699122 -0.60414811 -0.0036459647 -237.72361 -27251.604 -27230.222 -8842.6534 0.0097408459 -0.59624782 -0.0035982874 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1255363 -2.3812656 -6.45598) to (4.1255363 2.3812656 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.45598) to (4.1255363 2.3818599 6.45598) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6974554e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7509368e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6811038e-09) triclinic box = (-4.1255363 -2.3818599 -6.4575911) to (4.1255363 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569262 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025314487 estimated relative force accuracy = 7.6233824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.02058263 -10.308576 -29708.687 -29687.084 -10834.271 0.0086443425 -0.60361325 -0.0017977913 -237.72141 -29320.195 -29298.874 -10692.594 0.0085313028 -0.59571996 -0.0017742821 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1265656 -2.3818599 -6.4575911) to (4.1265656 2.3818599 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4575911) to (4.1265656 2.3824541 6.4575911) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6981286e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7521224e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6830207e-09) triclinic box = (-4.1265656 -2.3824541 -6.4592023) to (4.1265656 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568063 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025328011 estimated relative force accuracy = 7.6274554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.022840435 -10.308478 -31795.626 -31774.077 -12701.368 0.0084126137 -0.62748442 0.0065250292 -237.71915 -31379.843 -31358.576 -12535.275 0.0083026042 -0.61927897 0.0064397032 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1275949 -2.3824541 -6.4592023) to (4.1275949 2.3824541 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4592023) to (4.1275949 2.3830484 6.4592023) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.6988018e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7533081e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6849376e-09) triclinic box = (-4.1275949 -2.3830484 -6.4608135) to (4.1275949 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566864 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025341549 estimated relative force accuracy = 7.6315322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.025096988 -10.308379 -33874.6 -33853.092 -14559.766 0.0006959091 -0.63860805 -0.00018371546 -237.71687 -33431.631 -33410.404 -14369.372 0.00068680888 -0.63025714 -0.00018131306 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1286243 -2.3830484 -6.4608135) to (4.1286243 2.3830484 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4608135) to (4.1286243 2.3836427 6.4608135) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.699475e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7544937e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6868546e-09) triclinic box = (-4.1286243 -2.3836427 -6.4624247) to (4.1286243 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565665 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.000253551 estimated relative force accuracy = 7.635613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.027340581 -10.308259 -35936.78 -35915.362 -16407.483 0.0043694854 -0.64713787 -0.00062925971 -237.7141 -35466.845 -35445.707 -16192.927 0.0043123468 -0.63867542 -0.00062103105 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% 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 Kspace | 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 | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1296536 -2.3836427 -6.4624247) to (4.1296536 2.3836427 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4624247) to (4.1296536 2.384237 6.4624247) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7001481e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7556794e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6887715e-09) triclinic box = (-4.1296536 -2.384237 -6.4640358) to (4.1296536 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564466 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025368664 estimated relative force accuracy = 7.6396977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.029573711 -10.308141 -37991.651 -37970.269 -18246.806 0.013808814 -0.64517185 0.0011920829 -237.71138 -37494.844 -37473.742 -18008.198 0.01362824 -0.63673511 0.0011764943 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1306829 -2.384237 -6.4640358) to (4.1306829 2.384237 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.4640358) to (4.1306829 2.3848313 6.4640358) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7008213e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7568651e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6906884e-09) triclinic box = (-4.1306829 -2.3848313 -6.465647) to (4.1306829 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563268 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002538224 estimated relative force accuracy = 7.6437863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.031801652 -10.308016 -40036.9 -40015.542 -20075.796 0.0098911779 -0.65794965 0.0022660756 -237.70849 -39513.349 -39492.27 -19813.27 0.0097618336 -0.64934582 0.0022364427 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 259.4% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1317122 -2.3848313 -6.465647) to (4.1317122 2.3848313 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.465647) to (4.1317122 2.3854255 6.465647) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7014945e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7580507e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6926053e-09) triclinic box = (-4.1317122 -2.3854255 -6.4672582) to (4.1317122 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562069 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002539583 estimated relative force accuracy = 7.6478789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.034017613 -10.307879 -42070.86 -42049.64 -21896.668 -0.00058643626 -0.68757473 -0.0067314258 -237.70535 -41520.711 -41499.768 -21610.331 -0.00057876759 -0.6785835 -0.0066434008 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 259.1% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40704 ave 40704 max 40704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40704 Ave neighs/atom = 678.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1327416 -2.3854255 -6.4672582) to (4.1327416 2.3854255 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4672582) to (4.1327416 2.3860198 6.4672582) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7021677e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.7592364e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6945222e-09) triclinic box = (-4.1327416 -2.3860198 -6.4688694) to (4.1327416 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560871 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025409433 estimated relative force accuracy = 7.6519754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.036224008 -10.307731 -44092.875 -44071.674 -23707.343 0.016258591 -0.67728361 0.002587634 -237.70193 -43516.284 -43495.361 -23397.328 0.016045982 -0.66842695 0.0025537962 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40632 ave 40632 max 40632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40632 Ave neighs/atom = 677.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1337709 -2.3860198 -6.4688694) to (4.1337709 2.3860198 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4688694) to (4.1337709 2.3866141 6.4688694) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7028409e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.760422e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6964392e-09) triclinic box = (-4.1337709 -2.3866141 -6.4704805) to (4.1337709 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559672 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002542305 estimated relative force accuracy = 7.6560759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.038422812 -10.307581 -46105.956 -46084.758 -25508.508 0.0028733544 -0.69212963 -0.0050382024 -237.69847 -45503.041 -45482.12 -25174.94 0.0028357803 -0.68307884 -0.0049723192 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 259.4% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40632 ave 40632 max 40632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40632 Ave neighs/atom = 677.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1348002 -2.3866141 -6.4704805) to (4.1348002 2.3866141 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4704805) to (4.1348002 2.3872084 6.4704805) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7035141e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7616077e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.6983561e-09) triclinic box = (-4.1348002 -2.3872084 -6.4720917) to (4.1348002 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30558474 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025436679 estimated relative force accuracy = 7.6601802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.040615411 -10.307426 -48108.854 -48087.785 -27300.732 0.0067878304 -0.70828934 -0.00054029931 -237.69488 -47479.748 -47458.954 -26943.727 0.0066990678 -0.69902723 -0.00053323396 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40380 ave 40380 max 40380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40380 Ave neighs/atom = 673 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1358295 -2.3872084 -6.4720917) to (4.1358295 2.3872084 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4720917) to (4.1358295 2.3878026 6.4720917) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7041873e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.7627933e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.700273e-09) triclinic box = (-4.1358295 -2.3878026 -6.4737029) to (4.1358295 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557276 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025450321 estimated relative force accuracy = 7.6642885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.042793742 -10.307252 -50099.447 -50078.424 -29083.272 0.0030296054 -0.71622042 0.0013043289 -237.69088 -49444.31 -49423.561 -28702.958 0.0029899881 -0.7068546 0.0012872726 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 atoms 281.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1368589 -2.3878026 -6.4737029) to (4.1368589 2.3878026 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4737029) to (4.1368589 2.3883969 6.4737029) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7048604e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.763979e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7021899e-09) triclinic box = (-4.1368589 -2.3883969 -6.4753141) to (4.1368589 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556078 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025463976 estimated relative force accuracy = 7.6684007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.044967555 -10.307078 -52080.764 -52059.74 -30856.955 0.0054747459 -0.72027177 0.0034249537 -237.68687 -51399.718 -51378.968 -30453.447 0.0054031541 -0.71085297 0.0033801665 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1378882 -2.3883969 -6.4753141) to (4.1378882 2.3883969 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4753141) to (4.1378882 2.3889912 6.4753141) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7055336e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7651647e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7041068e-09) triclinic box = (-4.1378882 -2.3889912 -6.4769252) to (4.1378882 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055488 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025477644 estimated relative force accuracy = 7.6725169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 153 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 153 0.047132425 -10.306898 -54052.67 -54031.722 -32622.006 0.0014308314 -0.72906501 0.0073015755 -237.68272 -53345.838 -53325.164 -32195.417 0.0014121208 -0.71953122 0.0072060947 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 369.5% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40272 ave 40272 max 40272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40272 Ave neighs/atom = 671.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 560.31549461357326436 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-4.1142137 -2.3889912 -6.4769252) to (4.1142137 2.3889912 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4769252) to (4.1142137 2.3753228 6.4769252) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.7062068e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7663503e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.7060238e-09) triclinic box = (-4.1142137 -2.3753228 -6.4398682) to (4.1142137 2.3753228 6.4398682) with tilt (-2.6907235e-08 -4.7390802e-06 -7.6619346e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582459 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025166579 estimated relative force accuracy = 7.5788407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 153 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) = 8.836 | 8.836 | 8.836 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 153 0 -10.309118 -6036.3356 -6014.0284 10347.145 0.0067181589 -0.4981982 0.0022094208 -237.73392 -5957.4 -5935.3846 10211.838 0.0066303074 -0.4916834 0.0021805288 174 0 -10.309224 -2728.3309 -2717.2753 5866.2787 0.0039519072 -0.42963231 0.0032459189 -237.73635 -2692.6533 -2681.7422 5789.5669 0.0039002291 -0.42401413 0.0032034729 Loop time of 0.181026 on 1 procs for 21 steps with 60 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -237.733918635979 -237.736348202067 -237.736348202067 Force two-norm initial, final = 97.13312 50.804331 Force max component initial, final = 74.980321 42.441914 Final line search alpha, max atom move = 2.8761736e-10 1.2207031e-08 Iterations, force evaluations = 21 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073222 | 0.073222 | 0.073222 | 0.0 | 40.45 Bond | 1.9074e-05 | 1.9074e-05 | 1.9074e-05 | 0.0 | 0.01 Kspace | 0.035727 | 0.035727 | 0.035727 | 0.0 | 19.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017077 | 0.0017077 | 0.0017077 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1889e-05 | 3.1889e-05 | 3.1889e-05 | 0.0 | 0.02 Other | | 0.07032 | | | 38.84 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41280 ave 41280 max 41280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41280 Ave neighs/atom = 688 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580765 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200162 estimated relative force accuracy = 7.5889538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 174 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) = 7.711 | 7.711 | 7.711 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 174 0.025436243 -10.309224 -2728.3378 -2717.2821 5866.069 0.0039516496 -0.42959974 0.0032487598 -237.73635 -2692.66 -2681.7489 5789.3599 0.0038999749 -0.42398198 0.0032062767 223 0.0011073009 -10.309233 -4075.4001 -4061.6577 6681.9116 0.011100452 -0.064579385 0.0025842793 -237.73657 -4022.1072 -4008.5444 6594.5341 0.010955294 -0.063734898 0.0025504853 Loop time of 0.0786436 on 1 procs for 49 steps with 60 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -237.736348253337 -237.73656679225 -237.736566582214 Force two-norm initial, final = 3.8133589 0.12553807 Force max component initial, final = 0.5865737 0.025534965 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051985 | 0.051985 | 0.051985 | 0.0 | 66.10 Bond | 1.2596e-05 | 1.2596e-05 | 1.2596e-05 | 0.0 | 0.02 Kspace | 0.025173 | 0.025173 | 0.025173 | 0.0 | 32.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012237 | 0.0012237 | 0.0012237 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002498 | | | 0.32 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-4.0903968 -2.3734468 -6.4496239) to (4.0903968 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4496239) to (4.0903968 2.3615795 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0651707e-09) triclinic box = (-4.0903968 -2.3615795 -6.4173758) to (4.0903968 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30604784 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024934817 estimated relative force accuracy = 7.509046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.051216978 -10.307548 42569.656 42584.169 48264.359 0.002147252 0.11283664 -0.000136405 -237.69771 42012.984 42027.308 47633.219 0.002119173 0.1113611 -0.00013462127 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 129.7% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0914246 -2.3615795 -6.4173758) to (4.0914246 2.3615795 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4173758) to (4.0914246 2.3621729 6.4173758) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.0252844e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.1733362e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0298448e-09) triclinic box = (-4.0914246 -2.3621729 -6.4189882) to (4.0914246 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30603582 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024947959 estimated relative force accuracy = 7.5130037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.048619182 -10.307717 40122.75 40137.222 46089.123 0.0045795947 0.089759631 0.004161937 -237.7016 39598.075 39612.359 45486.428 0.0045197086 0.088585868 0.0041075125 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0924523 -2.3621729 -6.4189882) to (4.0924523 2.3621729 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4189882) to (4.0924523 2.3627663 6.4189882) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.025542e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.174636e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0316111e-09) triclinic box = (-4.0924523 -2.3627663 -6.4206006) to (4.0924523 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3060238 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024961114 estimated relative force accuracy = 7.5169653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.04602711 -10.307877 37688.407 37702.809 43918.741 0.0096813885 0.090049993 -0.003414352 -237.70529 37195.565 37209.779 43344.427 0.0095547876 0.088872433 -0.0033697034 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 atoms 269.9% 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 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.09348 -2.3627663 -6.4206006) to (4.09348 2.3627663 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.4206006) to (4.09348 2.3633596 6.4206006) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0257996e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1759359e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0333774e-09) triclinic box = (-4.09348 -2.3633596 -6.422213) to (4.09348 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30601179 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024974282 estimated relative force accuracy = 7.520931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.043447008 -10.30802 35267.603 35281.995 41759.918 0.0053293626 0.074033142 -0.0046574556 -237.7086 34806.418 34820.622 41213.835 0.0052596719 0.073065031 -0.0045965513 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 262.8% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0945078 -2.3633596 -6.422213) to (4.0945078 2.3633596 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.422213) to (4.0945078 2.363953 6.422213) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0260572e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1772357e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.0351437e-09) triclinic box = (-4.0945078 -2.363953 -6.4238254) to (4.0945078 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30599977 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024987464 estimated relative force accuracy = 7.5249006e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.040880327 -10.308169 32855.355 32869.714 39609.717 0.0080784293 0.070915705 -0.0033153673 -237.71202 32425.715 32439.886 39091.751 0.0079727899 0.069988359 -0.0032720131 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0955355 -2.363953 -6.4238254) to (4.0955355 2.363953 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4238254) to (4.0955355 2.3645463 6.4238254) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0263148e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1785355e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.03691e-09) triclinic box = (-4.0955355 -2.3645463 -6.4254378) to (4.0955355 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30598775 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025000659 estimated relative force accuracy = 7.5288742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.038318857 -10.308297 30458.323 30472.673 37472.777 0.00339869 0.059900982 0.0065674363 -237.71498 30060.028 30074.19 36982.755 0.0033542463 0.059117673 0.0064815557 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 259.1% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41748 ave 41748 max 41748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41748 Ave neighs/atom = 695.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0965633 -2.3645463 -6.4254378) to (4.0965633 2.3645463 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4254378) to (4.0965633 2.3651397 6.4254378) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.0265724e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1798354e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0386763e-09) triclinic box = (-4.0965633 -2.3651397 -6.4270502) to (4.0965633 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597574 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025013867 estimated relative force accuracy = 7.5328518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.035767962 -10.308421 28073.711 28087.958 35346.831 0.010627375 0.047761983 -0.0021847543 -237.71783 27706.599 27720.659 34884.61 0.010488403 0.047137413 -0.0021561848 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.097591 -2.3651397 -6.4270502) to (4.097591 2.3651397 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4270502) to (4.097591 2.3657331 6.4270502) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.02683e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.1811352e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0404426e-09) triclinic box = (-4.097591 -2.3657331 -6.4286626) to (4.097591 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596373 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025027088 estimated relative force accuracy = 7.5368333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.033226735 -10.308529 25701.353 25715.582 33232.122 -0.00078024125 0.044449844 0.003697972 -237.72034 25365.263 25379.306 32797.554 -0.00077003825 0.043868585 0.0036496146 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 129.7% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0986187 -2.3657331 -6.4286626) to (4.0986187 2.3657331 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.4286626) to (4.0986187 2.3663264 6.4286626) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0270876e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.182435e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0422089e-09) triclinic box = (-4.0986187 -2.3663264 -6.430275) to (4.0986187 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30595172 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025040323 estimated relative force accuracy = 7.5408188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.030697648 -10.308642 23339.025 23353.241 31125.309 0.008725909 0.040164158 0.0060205162 -237.72295 23033.827 23047.857 30718.292 0.0086118026 0.039638942 0.0059417875 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0996465 -2.3663264 -6.430275) to (4.0996465 2.3663264 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.430275) to (4.0996465 2.3669198 6.430275) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0273453e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1837349e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0439752e-09) triclinic box = (-4.0996465 -2.3669198 -6.4318875) to (4.0996465 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059397 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002505357 estimated relative force accuracy = 7.5448083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.028173984 -10.308734 20990.512 21004.673 29031.788 0.0022088234 0.029761257 4.6353552e-05 -237.72506 20716.025 20730.001 28652.147 0.0021799392 0.029372077 4.5747399e-05 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 129.7% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1006742 -2.3669198 -6.4318875) to (4.1006742 2.3669198 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4318875) to (4.1006742 2.3675132 6.4318875) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0276029e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1850347e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0457415e-09) triclinic box = (-4.1006742 -2.3675132 -6.4334999) to (4.1006742 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592769 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025066831 estimated relative force accuracy = 7.5488017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.025669653 -10.308824 18653.23 18667.31 26947.822 -0.0022354786 0.01318255 0.0055374998 -237.72712 18409.306 18423.203 26595.432 -0.0022062458 0.013010165 0.0054650874 Loop time of 8.92e-07 on 1 procs for 0 steps with 60 atoms 224.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1017019 -2.3675132 -6.4334999) to (4.1017019 2.3675132 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4334999) to (4.1017019 2.3681065 6.4334999) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0278605e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1863345e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.0475078e-09) triclinic box = (-4.1017019 -2.3681065 -6.4351123) to (4.1017019 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591568 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025080105 estimated relative force accuracy = 7.5527991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.023164262 -10.308907 16327.007 16341.117 24874.083 -0.0071645839 0.0046882228 -0.002438104 -237.72903 16113.503 16127.428 24548.811 -0.0070708945 0.0046269161 -0.0024062216 Loop time of 1.072e-06 on 1 procs for 0 steps with 60 atoms 186.6% 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 Kspace | 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 | | 1.072e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1027297 -2.3681065 -6.4351123) to (4.1027297 2.3681065 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4351123) to (4.1027297 2.3686999 6.4351123) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0281181e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1876344e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.049274e-09) triclinic box = (-4.1027297 -2.3686999 -6.4367247) to (4.1027297 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590368 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025093392 estimated relative force accuracy = 7.5568005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.020675945 -10.308972 14014.343 14028.354 22811.592 0.0032682436 0.0053557276 0.00055324949 -237.73055 13831.081 13844.909 22513.29 0.0032255057 0.0052856922 0.00054601479 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 134.8% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1037574 -2.3686999 -6.4367247) to (4.1037574 2.3686999 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4367247) to (4.1037574 2.3692932 6.4367247) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0283757e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.1889342e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0510403e-09) triclinic box = (-4.1037574 -2.3692932 -6.4383371) to (4.1037574 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30589167 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025106692 estimated relative force accuracy = 7.5608058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.018197947 -10.309037 11712.116 11726.114 20758.965 0.0030542567 -0.0098905127 -0.00011306146 -237.73205 11558.96 11572.774 20487.505 0.003014317 -0.0097611771 -0.00011158299 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 129.7% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1047852 -2.3692932 -6.4383371) to (4.1047852 2.3692932 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4383371) to (4.1047852 2.3698866 6.4383371) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0286333e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.190234e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0528066e-09) triclinic box = (-4.1047852 -2.3698866 -6.4399495) to (4.1047852 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587966 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025120006 estimated relative force accuracy = 7.5648151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.015726373 -10.309093 9421.6022 9435.5494 18717.459 0.010075644 -0.022407162 0.0078738085 -237.73333 9298.3984 9312.1633 18472.696 0.0099438876 -0.02211415 0.0077708448 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1058129 -2.3698866 -6.4399495) to (4.1058129 2.3698866 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4399495) to (4.1058129 2.37048 6.4399495) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0288909e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1915339e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0545729e-09) triclinic box = (-4.1058129 -2.37048 -6.4415619) to (4.1058129 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586766 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025133332 estimated relative force accuracy = 7.5688283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.013264615 -10.309132 7144.4091 7158.3067 16685.65 -0.0046514967 -0.022641955 0.0018138834 -237.73423 7050.9836 7064.6995 16467.456 -0.0045906703 -0.022345873 0.0017901637 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1068406 -2.37048 -6.4415619) to (4.1068406 2.37048 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4415619) to (4.1068406 2.3710733 6.4415619) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0291485e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1928337e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0563392e-09) triclinic box = (-4.1068406 -2.3710733 -6.4431743) to (4.1068406 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585565 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025146672 estimated relative force accuracy = 7.5728455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 223 0.010815045 -10.309171 4877.2213 4891.1287 14664.682 0.0029265756 -0.02735565 -0.0019350141 -237.73513 4813.4432 4827.1687 14472.915 0.0028883055 -0.026997927 -0.0019097104 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% 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 Kspace | 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 | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1078684 -2.3710733 -6.4431743) to (4.1078684 2.3710733 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4431743) to (4.1078684 2.3716667 6.4431743) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0294061e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1941335e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0581055e-09) triclinic box = (-4.1078684 -2.3716667 -6.4447867) to (4.1078684 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584365 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025160025 estimated relative force accuracy = 7.5768667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0083730023 -10.309202 2621.18 2635.0173 12653.609 -0.0020218454 -0.049213087 0.0027570808 -237.73584 2586.9036 2600.5599 12488.141 -0.0019954062 -0.04856954 0.0027210272 Loop time of 1.102e-06 on 1 procs for 0 steps with 60 atoms 181.5% 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 Kspace | 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 | | 1.102e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41460 ave 41460 max 41460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41460 Ave neighs/atom = 691 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1088961 -2.3716667 -6.4447867) to (4.1088961 2.3716667 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4447867) to (4.1088961 2.37226 6.4447867) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0296637e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1954334e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0598718e-09) triclinic box = (-4.1088961 -2.37226 -6.4463991) to (4.1088961 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30583165 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002517339 estimated relative force accuracy = 7.5808918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0059409213 -10.309216 378.51341 392.32338 10653.698 -0.0047776151 -0.043163318 0.0065271358 -237.73617 373.56369 387.19307 10514.382 -0.0047151395 -0.042598883 0.0064417822 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41316 ave 41316 max 41316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41316 Ave neighs/atom = 688.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1099238 -2.37226 -6.4463991) to (4.1099238 2.37226 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4463991) to (4.1099238 2.3728534 6.4463991) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.0299213e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.1967332e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0616381e-09) triclinic box = (-4.1099238 -2.3728534 -6.4480115) to (4.1099238 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581965 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025186769 estimated relative force accuracy = 7.5849208e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0035205882 -10.309226 -1853.5399 -1839.7241 8662.5352 0.0068708308 -0.067769559 -0.00087779988 -237.7364 -1829.3017 -1815.6666 8549.2575 0.0067809828 -0.066883355 -0.00086632113 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% 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 Kspace | 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 | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41316 ave 41316 max 41316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41316 Ave neighs/atom = 688.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1109516 -2.3728534 -6.4480115) to (4.1109516 2.3728534 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4480115) to (4.1109516 2.3734468 6.4480115) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.030179e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.198033e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0634044e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580765 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200162 estimated relative force accuracy = 7.5889538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0011073009 -10.309233 -4075.4001 -4061.6577 6681.9116 0.011100456 -0.06457938 0.0025842823 -237.73657 -4022.1072 -4008.5444 6594.5341 0.010955298 -0.063734893 0.0025504883 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 atoms 266.0% 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 Kspace | 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 | | 7.52e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1119793 -2.3734468 -6.4496239) to (4.1119793 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4496239) to (4.1119793 2.3740401 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.1993329e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.0651707e-09) triclinic box = (-4.1119793 -2.3740401 -6.4512363) to (4.1119793 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579565 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025213567 estimated relative force accuracy = 7.5929908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0025539583 -10.309221 -6283.8603 -6270.1336 4715.7273 -0.0038529773 -0.074597846 -0.006627652 -237.73629 -6201.6879 -6188.1407 4654.061 -0.003802593 -0.07362235 -0.006540984 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 259.1% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1130071 -2.3740401 -6.4512363) to (4.1130071 2.3740401 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4512363) to (4.1130071 2.3746335 6.4512363) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0306942e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2006327e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.066937e-09) triclinic box = (-4.1130071 -2.3746335 -6.4528487) to (4.1130071 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578365 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025226985 estimated relative force accuracy = 7.5970317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0047641882 -10.309206 -8481.1555 -8467.4748 2755.1075 0.0084247267 -0.083961348 3.2709685e-05 -237.73594 -8370.2496 -8356.7479 2719.0797 0.0083145588 -0.082863408 3.2281949e-05 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1140348 -2.3746335 -6.4528487) to (4.1140348 2.3746335 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4528487) to (4.1140348 2.3752269 6.4528487) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0309518e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2019325e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0687033e-09) triclinic box = (-4.1140348 -2.3752269 -6.4544611) to (4.1140348 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577166 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025240417 estimated relative force accuracy = 7.6010766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0069642534 -10.309185 -10668.84 -10655.198 804.71792 0.00092418798 -0.099784883 0.0048934177 -237.73547 -10529.326 -10515.862 794.19483 0.00091210262 -0.098480022 0.0048294277 Loop time of 9.02e-07 on 1 procs for 0 steps with 60 atoms 110.9% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41208 ave 41208 max 41208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41208 Ave neighs/atom = 686.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1150625 -2.3752269 -6.4544611) to (4.1150625 2.3752269 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4544611) to (4.1150625 2.3758202 6.4544611) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.0312094e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2032324e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0704696e-09) triclinic box = (-4.1150625 -2.3758202 -6.4560735) to (4.1150625 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575966 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025253861 estimated relative force accuracy = 7.6051254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.0091530011 -10.309155 -12845.099 -12831.494 -1135.5118 0.00022950224 -0.10566013 0.0018349454 -237.73477 -12677.127 -12663.7 -1120.663 0.0002265011 -0.10427844 0.0018109503 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1160903 -2.3758202 -6.4560735) to (4.1160903 2.3758202 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4560735) to (4.1160903 2.3764136 6.4560735) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.031467e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.2045322e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0722359e-09) triclinic box = (-4.1160903 -2.3764136 -6.4576859) to (4.1160903 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574767 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025267319 estimated relative force accuracy = 7.6091781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.011333419 -10.309116 -15009.381 -14995.786 -3065.9152 0.0017492886 -0.10424811 0.0077255318 -237.73386 -14813.107 -14799.69 -3025.823 0.0017264136 -0.10288488 0.0076245071 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.117118 -2.3764136 -6.4576859) to (4.117118 2.3764136 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4576859) to (4.117118 2.3770069 6.4576859) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0317246e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.205832e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0740021e-09) triclinic box = (-4.117118 -2.3770069 -6.4592984) to (4.117118 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573567 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002528079 estimated relative force accuracy = 7.6132348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.013508023 -10.309066 -17162.46 -17148.927 -4986.0818 0.0027559022 -0.10799182 0.0056375257 -237.73272 -16938.031 -16924.675 -4920.8801 0.002719864 -0.10657964 0.0055638052 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 266.3% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41172 ave 41172 max 41172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41172 Ave neighs/atom = 686.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1181457 -2.3770069 -6.4592984) to (4.1181457 2.3770069 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4592984) to (4.1181457 2.3776003 6.4592984) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0319822e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2071319e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0757684e-09) triclinic box = (-4.1181457 -2.3776003 -6.4609108) to (4.1181457 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572368 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025294274 estimated relative force accuracy = 7.6172955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.015668815 -10.309011 -19305.413 -19291.904 -6896.7851 -0.0012039256 -0.13218848 -0.0073893609 -237.73145 -19052.961 -19039.629 -6806.5977 -0.0011881822 -0.13045989 -0.0072927322 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 atoms 133.0% 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 Kspace | 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 | | 7.52e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1191735 -2.3776003 -6.4609108) to (4.1191735 2.3776003 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4609108) to (4.1191735 2.3781937 6.4609108) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0322398e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2084317e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.0775347e-09) triclinic box = (-4.1191735 -2.3781937 -6.4625232) to (4.1191735 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571169 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025307771 estimated relative force accuracy = 7.62136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.018001058 -10.308948 -21437.431 -21423.954 -8797.7937 -0.0026068741 -0.13057665 -0.0013484249 -237.72999 -21157.099 -21143.798 -8682.7473 -0.0025727847 -0.12886913 -0.0013307919 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1202012 -2.3781937 -6.4625232) to (4.1202012 2.3781937 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4625232) to (4.1202012 2.378787 6.4625232) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0324974e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2097315e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.079301e-09) triclinic box = (-4.1202012 -2.378787 -6.4641356) to (4.1202012 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056997 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025321281 estimated relative force accuracy = 7.6254286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.020329179 -10.308878 -23557.601 -23544.172 -10688.418 -0.00071500933 -0.14565378 -0.003441301 -237.72837 -23249.545 -23236.291 -10548.649 -0.00070565934 -0.14374911 -0.0033963 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.121229 -2.378787 -6.4641356) to (4.121229 2.378787 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.4641356) to (4.121229 2.3793804 6.4641356) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0327551e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2110313e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0810673e-09) triclinic box = (-4.121229 -2.3793804 -6.465748) to (4.121229 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568771 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025334804 estimated relative force accuracy = 7.629501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.022642909 -10.308778 -25661.364 -25647.919 -12567.011 -0.0049615355 -0.14430636 -0.006050724 -237.72606 -25325.797 -25312.528 -12402.675 -0.0048966548 -0.14241931 -0.0059716003 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1222567 -2.3793804 -6.465748) to (4.1222567 2.3793804 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.465748) to (4.1222567 2.3799737 6.465748) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0330127e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.2123312e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0828336e-09) triclinic box = (-4.1222567 -2.3799737 -6.4673604) to (4.1222567 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567572 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002534834 estimated relative force accuracy = 7.6335774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.024951731 -10.308698 -27762.211 -27748.881 -14439.317 -0.00088352498 -0.14929581 -0.0071855354 -237.72422 -27399.172 -27386.016 -14250.498 -0.00087197136 -0.14734351 -0.0070915721 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 252.5% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1232844 -2.3799737 -6.4673604) to (4.1232844 2.3799737 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4673604) to (4.1232844 2.3805671 6.4673604) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0332703e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.213631e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0845999e-09) triclinic box = (-4.1232844 -2.3805671 -6.4689728) to (4.1232844 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566373 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002536189 estimated relative force accuracy = 7.6376578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.027252086 -10.308595 -29848.861 -29835.569 -16301.408 0.0019844934 -0.16687148 -0.00091845492 -237.72186 -29458.536 -29445.417 -16088.239 0.0019585427 -0.16468934 -0.00090644453 Loop time of 1.062e-06 on 1 procs for 0 steps with 60 atoms 282.5% 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 Kspace | 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 | | 1.062e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1243122 -2.3805671 -6.4689728) to (4.1243122 2.3805671 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4689728) to (4.1243122 2.3811605 6.4689728) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0335279e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2149308e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0863662e-09) triclinic box = (-4.1243122 -2.3811605 -6.4705852) to (4.1243122 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30565175 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025375452 estimated relative force accuracy = 7.641742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.029538232 -10.308492 -31926.104 -31912.82 -18153.419 -0.00067999428 -0.17097605 -0.0026633866 -237.71947 -31508.614 -31495.505 -17916.032 -0.00067110218 -0.16874024 -0.0026285582 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 269.5% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1253399 -2.3811605 -6.4705852) to (4.1253399 2.3811605 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4705852) to (4.1253399 2.3817538 6.4705852) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0337855e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2162307e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0881325e-09) triclinic box = (-4.1253399 -2.3817538 -6.4721976) to (4.1253399 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563976 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025389028 estimated relative force accuracy = 7.6458303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.031818393 -10.308383 -33993.567 -33980.332 -19996.964 0.0038381303 -0.1715803 -0.002697866 -237.71696 -33549.042 -33535.98 -19735.469 0.0037879401 -0.16933659 -0.0026625867 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1263677 -2.3817538 -6.4721976) to (4.1263677 2.3817538 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.4721976) to (4.1263677 2.3823472 6.4721976) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0340431e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2175305e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0898988e-09) triclinic box = (-4.1263677 -2.3823472 -6.47381) to (4.1263677 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562778 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025402616 estimated relative force accuracy = 7.6499224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.034091224 -10.308258 -36048.673 -36035.444 -21830.378 0.0025693731 -0.18696034 -0.0020981742 -237.71409 -35577.274 -35564.218 -21544.908 0.0025357741 -0.18451551 -0.0020707369 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1273954 -2.3823472 -6.47381) to (4.1273954 2.3823472 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.47381) to (4.1273954 2.3829406 6.47381) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0343007e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2188303e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0916651e-09) triclinic box = (-4.1273954 -2.3829406 -6.4754224) to (4.1273954 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056158 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025416218 estimated relative force accuracy = 7.6540185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.036352475 -10.308132 -38094.84 -38081.652 -23654.211 0.0082956269 -0.18565911 -0.0058721449 -237.71118 -37596.684 -37583.668 -23344.892 0.0081871472 -0.18323129 -0.0057953564 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 atoms 124.7% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1284231 -2.3829406 -6.4754224) to (4.1284231 2.3829406 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4754224) to (4.1284231 2.3835339 6.4754224) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0345583e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.2201302e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0934314e-09) triclinic box = (-4.1284231 -2.3835339 -6.4770348) to (4.1284231 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560381 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025429832 estimated relative force accuracy = 7.6581185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.038602412 -10.307995 -40129.143 -40115.986 -25468.799 0.0012846437 -0.20433448 0.0018339458 -237.70802 -39604.385 -39591.399 -25135.75 0.0012678447 -0.20166246 0.0018099637 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 199.6% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1294509 -2.3835339 -6.4770348) to (4.1294509 2.3835339 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4770348) to (4.1294509 2.3841273 6.4770348) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0348159e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.22143e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0951977e-09) triclinic box = (-4.1294509 -2.3841273 -6.4786472) to (4.1294509 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30559183 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002544346 estimated relative force accuracy = 7.6622224e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.040850181 -10.307853 -42153.75 -42140.628 -27274.6 0.0037494161 -0.20995528 -0.0034337193 -237.70475 -41602.517 -41589.566 -26917.937 0.0037003859 -0.20720975 -0.0033888175 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 atoms 124.7% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1304786 -2.3841273 -6.4786472) to (4.1304786 2.3841273 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4786472) to (4.1304786 2.3847206 6.4786472) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0350735e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2227298e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0969639e-09) triclinic box = (-4.1304786 -2.3847206 -6.4802596) to (4.1304786 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557985 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025457101 estimated relative force accuracy = 7.6663303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.043080453 -10.307703 -44169.365 -44156.279 -29071.611 0.0035501544 -0.22089767 -0.0029142061 -237.70128 -43591.774 -43578.859 -28691.449 0.00350373 -0.21800905 -0.0028760978 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 atoms 136.8% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40740 ave 40740 max 40740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40740 Ave neighs/atom = 679 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1315063 -2.3847206 -6.4802596) to (4.1315063 2.3847206 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.4802596) to (4.1315063 2.385314 6.4802596) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0353311e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2240297e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.0987302e-09) triclinic box = (-4.1315063 -2.385314 -6.481872) to (4.1315063 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556788 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025470754 estimated relative force accuracy = 7.670442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 223 0.045306174 -10.307544 -46171.994 -46158.945 -30857.594 0.0069557041 -0.22536699 -0.00066604097 -237.69761 -45568.215 -45555.337 -30454.077 0.0068647462 -0.22241993 -0.00065733133 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 134.8% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40488 ave 40488 max 40488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40488 Ave neighs/atom = 674.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 478.70584982812670205 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.1109516 -2.385314 -6.481872) to (4.1109516 2.385314 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.481872) to (4.1109516 2.3734468 6.481872) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0355888e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.2253295e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.1004965e-09) triclinic box = (-4.1109516 -2.3734468 -6.4496239) to (4.1109516 2.3734468 6.4496239) with tilt (-1.0304366e-08 -5.1993329e-06 -7.0651707e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580765 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200162 estimated relative force accuracy = 7.5889538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 223 Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 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 223 0 -10.309233 -4075.4001 -4061.6577 6681.9116 0.011100461 -0.064579376 0.0025842837 -237.73657 -4022.1072 -4008.5444 6594.5341 0.010955303 -0.063734888 0.0025504897 245 0 -10.30929 -77.311449 -77.100482 196.22629 -0.00018733781 -0.023300631 -0.0021279922 -237.73787 -76.300468 -76.092259 193.66029 -0.00018488804 -0.022995935 -0.002100165 Loop time of 0.0986223 on 1 procs for 22 steps with 60 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -237.736566582214 -237.737869321595 -237.737869321595 Force two-norm initial, final = 63.870591 1.597051 Force max component initial, final = 48.385493 1.386629 Final line search alpha, max atom move = 2.8170838e-07 3.90625e-07 Iterations, force evaluations = 22 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040161 | 0.040161 | 0.040161 | 0.0 | 40.72 Bond | 9.749e-06 | 9.749e-06 | 9.749e-06 | 0.0 | 0.01 Kspace | 0.019567 | 0.019567 | 0.019567 | 0.0 | 19.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093645 | 0.00093645 | 0.00093645 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7772e-05 | 1.7772e-05 | 1.7772e-05 | 0.0 | 0.02 Other | | 0.03793 | | | 38.46 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578157 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025249637 estimated relative force accuracy = 7.6038531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 245 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) = 7.711 | 7.711 | 7.711 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 245 0.027741998 -10.30929 -77.35225 -77.14067 191.76002 -0.0001841937 -0.021383132 -0.0021410772 -237.73787 -76.340736 -76.131922 189.25243 -0.00018178505 -0.02110351 -0.0021130789 295 0.00175063 -10.3093 -1415.9101 -1412.3493 1007.0053 -0.0015507851 0.38721309 0.0065924392 -237.73811 -1397.3946 -1393.8804 993.83699 -0.0015305059 0.38214961 0.0065062316 Loop time of 0.0800536 on 1 procs for 50 steps with 60 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -237.737869368186 -237.738106855681 -237.738106933413 Force two-norm initial, final = 3.7759265 0.1937788 Force max component initial, final = 0.63974568 0.040370487 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05284 | 0.05284 | 0.05284 | 0.0 | 66.01 Bond | 1.3344e-05 | 1.3344e-05 | 1.3344e-05 | 0.0 | 0.02 Kspace | 0.025701 | 0.025701 | 0.025701 | 0.0 | 32.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012478 | 0.0012478 | 0.0012478 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002519 | | | 0.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-4.0862464 -2.3710473 -6.4631681) to (4.0862464 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4631681) to (4.0862464 2.3591921 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.1314621e-09) triclinic box = (-4.0862464 -2.3591921 -6.4308523) to (4.0862464 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30602192 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024983262 estimated relative force accuracy = 7.5236351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.05291269 -10.307629 45292.828 45296.583 42426.649 0.00017656087 0.49050303 -0.00040001421 -237.69958 44700.546 44704.252 41871.847 0.00017425203 0.48408885 -0.00039478333 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41820 ave 41820 max 41820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41820 Ave neighs/atom = 697 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0872731 -2.3591921 -6.4308523) to (4.0872731 2.3591921 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4308523) to (4.0872731 2.3597849 6.4308523) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0236254e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3744651e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0958047e-09) triclinic box = (-4.0872731 -2.3597849 -6.4324681) to (4.0872731 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30600989 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00024996455 estimated relative force accuracy = 7.5276082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.050255116 -10.307795 42842.899 42846.629 40254.115 -0.0094469898 0.48479585 -0.00087132821 -237.70339 42282.654 42286.335 39727.723 -0.0093234541 0.4784563 -0.00085993408 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41820 ave 41820 max 41820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41820 Ave neighs/atom = 697 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0882998 -2.3597849 -6.4324681) to (4.0882998 2.3597849 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4324681) to (4.0882998 2.3603776 6.4324681) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0246363e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3758155e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0975876e-09) triclinic box = (-4.0882998 -2.3603776 -6.4340839) to (4.0882998 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30599786 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025009662 estimated relative force accuracy = 7.5315853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.047611939 -10.307956 40403.131 40406.864 38091.907 0.0046966719 0.47779041 -0.0018441019 -237.70712 39874.79 39878.474 37593.79 0.0046352548 0.47154248 -0.0018199871 Loop time of 5.701e-06 on 1 procs for 0 steps with 60 atoms 17.5% 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 Kspace | 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 | | 5.701e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41820 ave 41820 max 41820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41820 Ave neighs/atom = 697 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0893265 -2.3603776 -6.4340839) to (4.0893265 2.3603776 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4340839) to (4.0893265 2.3609704 6.4340839) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0256473e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3771659e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.0993705e-09) triclinic box = (-4.0893265 -2.3609704 -6.4356997) to (4.0893265 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30598584 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025022882 estimated relative force accuracy = 7.5355665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.044974101 -10.308103 37978.86 37982.573 35941.546 -0.001601108 0.47197089 -0.0024271949 -237.71051 37482.22 37485.885 35471.548 -0.0015801707 0.46579905 -0.0023954551 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41784 ave 41784 max 41784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41784 Ave neighs/atom = 696.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0903532 -2.3609704 -6.4356997) to (4.0903532 2.3609704 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4356997) to (4.0903532 2.3615631 6.4356997) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0266582e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3785162e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1011533e-09) triclinic box = (-4.0903532 -2.3615631 -6.4373155) to (4.0903532 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30597382 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025036115 estimated relative force accuracy = 7.5395515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.042348636 -10.308244 35566.018 35569.724 33802.876 0.0015354501 0.46825649 0.00146778 -237.71375 35100.93 35104.588 33360.845 0.0015153715 0.46213323 0.0014485863 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 129.7% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0913799 -2.3615631 -6.4373155) to (4.0913799 2.3615631 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4373155) to (4.0913799 2.3621559 6.4373155) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0276692e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.3798666e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1029362e-09) triclinic box = (-4.0913799 -2.3621559 -6.4389312) to (4.0913799 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30596179 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025049361 estimated relative force accuracy = 7.5435406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.039739786 -10.308377 33163.587 33167.284 31671.986 -0.0069822859 0.4705731 0.0016445633 -237.71681 32729.915 32733.564 31257.82 -0.0068909804 0.46441954 0.0016230578 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0924066 -2.3621559 -6.4389312) to (4.0924066 2.3621559 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.4389312) to (4.0924066 2.3627487 6.4389312) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0286802e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0296911e-09 -5.381217e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1047191e-09) triclinic box = (-4.0924066 -2.3627487 -6.440547) to (4.0924066 2.3627487 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30594977 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002506262 estimated relative force accuracy = 7.5475337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.037138868 -10.308495 30776.103 30779.804 29554.049 -0.0022226713 0.46015807 3.844164e-05 -237.71955 30373.652 30377.305 29167.578 -0.002193606 0.4541407 3.7938949e-05 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0934333 -2.3627487 -6.440547) to (4.0934333 2.3627487 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.440547) to (4.0934333 2.3633414 6.440547) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0296911e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3825673e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1065019e-09) triclinic box = (-4.0934333 -2.3633414 -6.4421628) to (4.0934333 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593775 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025075893 estimated relative force accuracy = 7.5515307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.034540416 -10.308614 28399.149 28402.853 27446.781 0.0011238337 0.4605858 0.0093812525 -237.72229 28027.781 28031.437 27087.867 0.0011091376 0.45456284 0.0092585763 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 atoms 127.9% 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 Kspace | 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 | | 7.82e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.09446 -2.3633414 -6.4421628) to (4.09446 2.3633414 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4421628) to (4.09446 2.3639342 6.4421628) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.0307021e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3839177e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1082848e-09) triclinic box = (-4.09446 -2.3639342 -6.4437786) to (4.09446 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592573 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025089179 estimated relative force accuracy = 7.5555317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.031959884 -10.308718 26034.708 26038.385 25349.087 -8.7124816e-05 0.45298476 0.00073836788 -237.72469 25694.259 25697.888 25017.604 -8.5985508e-05 0.4470612 0.00072871244 Loop time of 1.042e-06 on 1 procs for 0 steps with 60 atoms 287.9% 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 Kspace | 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 | | 1.042e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41712 ave 41712 max 41712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41712 Ave neighs/atom = 695.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0954867 -2.3639342 -6.4437786) to (4.0954867 2.3639342 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4437786) to (4.0954867 2.3645269 6.4437786) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.031713e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3852681e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1100677e-09) triclinic box = (-4.0954867 -2.3645269 -6.4453944) to (4.0954867 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30591371 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025102478 estimated relative force accuracy = 7.5595366e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.02938794 -10.308812 23683.002 23686.668 23264.002 0.0055000047 0.44801832 -0.0019885939 -237.72684 23373.306 23376.923 22959.785 0.0054280826 0.4421597 -0.0019625896 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 256.1% 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 Kspace | 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 | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0965134 -2.3645269 -6.4453944) to (4.0965134 2.3645269 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4453944) to (4.0965134 2.3651197 6.4453944) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.032724e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3866184e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1118505e-09) triclinic box = (-4.0965134 -2.3651197 -6.4470102) to (4.0965134 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590169 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002511579 estimated relative force accuracy = 7.5635456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.026823002 -10.308902 21342.237 21345.915 21187.443 0.0022924278 0.43717516 -0.0024430449 -237.72894 21063.15 21066.781 20910.381 0.0022624504 0.43145834 -0.0024110978 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0975401 -2.3651197 -6.4470102) to (4.0975401 2.3651197 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.4470102) to (4.0975401 2.3657125 6.4470102) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.033735e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3879688e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1136334e-09) triclinic box = (-4.0975401 -2.3657125 -6.448626) to (4.0975401 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30588968 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025129115 estimated relative force accuracy = 7.5675585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.024272763 -10.308982 19013.588 19017.257 19122.578 -0.0030863309 0.43769164 -0.00086126813 -237.73077 18764.952 18768.574 18872.517 -0.0030459717 0.43196806 -0.00085000555 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0985668 -2.3657125 -6.448626) to (4.0985668 2.3657125 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.448626) to (4.0985668 2.3663052 6.448626) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0347459e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3893192e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1154163e-09) triclinic box = (-4.0985668 -2.3663052 -6.4502418) to (4.0985668 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587766 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025142454 estimated relative force accuracy = 7.5715753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.021730692 -10.30905 16697.278 16700.913 17068.428 -0.003211678 0.43202001 0.0010886432 -237.73235 16478.932 16482.52 16845.229 -0.0031696797 0.4263706 0.0010744073 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41676 ave 41676 max 41676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41676 Ave neighs/atom = 694.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.0995935 -2.3663052 -6.4502418) to (4.0995935 2.3663052 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4502418) to (4.0995935 2.366898 6.4502418) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0357569e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3906695e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.1171991e-09) triclinic box = (-4.0995935 -2.366898 -6.4518576) to (4.0995935 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586565 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025155806 estimated relative force accuracy = 7.5755962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.019196787 -10.309113 14392.165 14395.762 15023.503 -0.0013971068 0.41631046 0.0004758031 -237.73379 14203.962 14207.513 14827.045 -0.0013788372 0.41086648 0.00046958115 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41604 ave 41604 max 41604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41604 Ave neighs/atom = 693.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1006201 -2.366898 -6.4518576) to (4.1006201 2.366898 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4518576) to (4.1006201 2.3674908 6.4518576) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0367679e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3920199e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.118982e-09) triclinic box = (-4.1006201 -2.3674908 -6.4534734) to (4.1006201 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585363 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025169171 estimated relative force accuracy = 7.579621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.016677665 -10.309163 12099.541 12103.161 12991.097 -0.0015940219 0.42333374 -0.00065554829 -237.73494 11941.319 11944.891 12821.216 -0.0015731773 0.41779792 -0.00064697586 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1016468 -2.3674908 -6.4534734) to (4.1016468 2.3674908 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4534734) to (4.1016468 2.3680835 6.4534734) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0377788e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3933703e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1207649e-09) triclinic box = (-4.1016468 -2.3680835 -6.4550892) to (4.1016468 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584162 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025182549 estimated relative force accuracy = 7.5836498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.014164752 -10.309212 9817.1912 9820.7952 10966.787 3.8450973e-05 0.41702177 -0.0048169183 -237.73607 9688.8144 9692.3713 10823.377 3.794816e-05 0.41156849 -0.0047539287 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 262.8% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1026735 -2.3680835 -6.4550892) to (4.1026735 2.3680835 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.4550892) to (4.1026735 2.3686763 6.4550892) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0387898e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0398007e-09 -5.3947206e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1225477e-09) triclinic box = (-4.1026735 -2.3686763 -6.456705) to (4.1026735 2.3686763 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30582961 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002519594 estimated relative force accuracy = 7.5876825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.011660867 -10.309242 7548.1119 7551.7133 8954.6586 0.0027488188 0.41456805 0.0014658581 -237.73678 7449.4073 7452.9616 8837.5609 0.0027128732 0.40914685 0.0014466895 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 259.1% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1037002 -2.3686763 -6.456705) to (4.1037002 2.3686763 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.456705) to (4.1037002 2.369269 6.456705) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0398007e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0408117e-09 -5.396071e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1243306e-09) triclinic box = (-4.1037002 -2.369269 -6.4583208) to (4.1037002 2.369269 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3058176 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025209344 estimated relative force accuracy = 7.5917192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0091678993 -10.309267 5290.3776 5293.9637 6954.7492 0.00012069992 0.40686803 0.0038870736 -237.73735 5221.1967 5224.736 6863.8038 0.00011912155 0.40154753 0.0038362434 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41532 ave 41532 max 41532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41532 Ave neighs/atom = 692.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1047269 -2.369269 -6.4583208) to (4.1047269 2.369269 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4583208) to (4.1047269 2.3698618 6.4583208) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0408117e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3974214e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1261135e-09) triclinic box = (-4.1047269 -2.3698618 -6.4599365) to (4.1047269 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30580559 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025222762 estimated relative force accuracy = 7.5957599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0066827421 -10.309293 3042.9973 3046.5877 4961.5008 0.0018924188 0.39472159 -0.001202271 -237.73795 3003.2048 3006.7483 4896.6206 0.0018676721 0.38955992 -0.0011865492 Loop time of 1.032e-06 on 1 procs for 0 steps with 60 atoms 193.8% 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 Kspace | 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 | | 1.032e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1057536 -2.3698618 -6.4599365) to (4.1057536 2.3698618 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4599365) to (4.1057536 2.3704546 6.4599365) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0418227e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.3987717e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1278963e-09) triclinic box = (-4.1057536 -2.3704546 -6.4615523) to (4.1057536 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30579358 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025236193 estimated relative force accuracy = 7.5998045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0042103627 -10.309297 808.28915 811.85825 2980.1891 -0.0046955455 0.40017913 0.0069445909 -237.73805 797.71937 801.2418 2941.218 -0.0046341431 0.3949461 0.0068537783 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 259.4% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1067803 -2.3704546 -6.4615523) to (4.1067803 2.3704546 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4615523) to (4.1067803 2.3710473 6.4615523) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0428336e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4001221e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1296792e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578157 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025249637 estimated relative force accuracy = 7.6038531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.00175063 -10.3093 -1415.9101 -1412.3493 1007.0053 -0.0015507947 0.38721309 0.0065924409 -237.73811 -1397.3946 -1393.8804 993.83699 -0.0015305153 0.38214961 0.0065062333 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% 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 Kspace | 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 | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.107807 -2.3710473 -6.4631681) to (4.107807 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4631681) to (4.107807 2.3716401 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4014725e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1314621e-09) triclinic box = (-4.107807 -2.3716401 -6.4647839) to (4.107807 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30576956 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025263094 estimated relative force accuracy = 7.6079056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0023526484 -10.309295 -3628.9228 -3625.3724 -954.97086 0.0082534212 0.38655232 0.0025071609 -237.738 -3581.4683 -3577.9643 -942.48296 0.0081454934 0.38149748 0.0024743754 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1088337 -2.3716401 -6.4647839) to (4.1088337 2.3716401 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4647839) to (4.1088337 2.3722328 6.4647839) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0448555e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4028228e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1332449e-09) triclinic box = (-4.1088337 -2.3722328 -6.4663997) to (4.1088337 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30575756 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025276564 estimated relative force accuracy = 7.6119621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0045722459 -10.309279 -5829.4517 -5825.8967 -2906.6182 0.0044232171 0.37832139 0.002193607 -237.73761 -5753.2215 -5749.713 -2868.6091 0.0043653759 0.37337418 0.0021649218 Loop time of 9.02e-07 on 1 procs for 0 steps with 60 atoms 221.7% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1098604 -2.3722328 -6.4663997) to (4.1098604 2.3722328 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4663997) to (4.1098604 2.3728256 6.4663997) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0458665e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4041732e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1350278e-09) triclinic box = (-4.1098604 -2.3728256 -6.4680155) to (4.1098604 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30574555 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025290047 estimated relative force accuracy = 7.6160226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0067832537 -10.309255 -8019.7144 -8016.1954 -4848.9229 -0.00054194637 0.37947701 0.0033839772 -237.73708 -7914.8427 -7911.3698 -4785.5148 -0.00053485948 0.37451469 0.0033397258 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 246.6% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1108871 -2.3728256 -6.4680155) to (4.1108871 2.3728256 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4680155) to (4.1108871 2.3734184 6.4680155) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0468775e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.4055236e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1368107e-09) triclinic box = (-4.1108871 -2.3734184 -6.4696313) to (4.1108871 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30573355 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025303544 estimated relative force accuracy = 7.620087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.0089843586 -10.309224 -10198.995 -10195.468 -6781.4492 -0.0028601627 0.37066591 0.0035017005 -237.73637 -10065.626 -10062.145 -6692.77 -0.0028227612 0.36581881 0.0034559097 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 atoms 133.2% 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 Kspace | 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 | | 7.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41100 ave 41100 max 41100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41100 Ave neighs/atom = 685 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1119138 -2.3734184 -6.4696313) to (4.1119138 2.3734184 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4696313) to (4.1119138 2.3740111 6.4696313) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0478884e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.406874e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1385935e-09) triclinic box = (-4.1119138 -2.3740111 -6.4712471) to (4.1119138 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572155 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025317053 estimated relative force accuracy = 7.6241553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.011174676 -10.309186 -12366.272 -12362.788 -8704.1389 -0.0016856509 0.36742725 -0.0057573255 -237.73548 -12204.561 -12201.124 -8590.3172 -0.0016636081 0.36262251 -0.0056820385 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 atoms 129.7% 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 Kspace | 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 | | 7.71e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41064 ave 41064 max 41064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41064 Ave neighs/atom = 684.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1129405 -2.3740111 -6.4712471) to (4.1129405 2.3740111 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4712471) to (4.1129405 2.3746039 6.4712471) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0488994e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4082243e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1403764e-09) triclinic box = (-4.1129405 -2.3746039 -6.4728629) to (4.1129405 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30570955 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025330576 estimated relative force accuracy = 7.6282276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.013359229 -10.309135 -14522.376 -14518.882 -10615.705 -0.0032798247 0.35979048 -0.00122606 -237.7343 -14332.471 -14329.022 -10476.886 -0.0032369353 0.35508559 -0.0012100271 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 atoms 135.0% 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 Kspace | 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 | | 7.41e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41064 ave 41064 max 41064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41064 Ave neighs/atom = 684.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1139672 -2.3746039 -6.4728629) to (4.1139672 2.3746039 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4728629) to (4.1139672 2.3751967 6.4728629) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0499103e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4095747e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1421592e-09) triclinic box = (-4.1139672 -2.3751967 -6.4744787) to (4.1139672 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30569755 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025344111 estimated relative force accuracy = 7.6323039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.015530454 -10.30908 -16668.842 -16665.346 -12518.508 -0.0056958101 0.36089605 -0.0024329761 -237.73304 -16450.868 -16447.418 -12354.807 -0.0056213275 0.35617671 -0.0024011607 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 262.8% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1149939 -2.3751967 -6.4744787) to (4.1149939 2.3751967 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4744787) to (4.1149939 2.3757894 6.4744787) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0509213e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4109251e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.1439421e-09) triclinic box = (-4.1149939 -2.3757894 -6.4760945) to (4.1149939 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30568555 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002535766 estimated relative force accuracy = 7.6363841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.017699363 -10.309012 -18801.974 -18798.499 -14409.537 -0.0015664937 0.35938159 0.003299495 -237.73146 -18556.105 -18552.676 -14221.108 -0.0015460091 0.35468205 0.0032563484 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1160206 -2.3757894 -6.4760945) to (4.1160206 2.3757894 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4760945) to (4.1160206 2.3763822 6.4760945) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0519323e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4122754e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.145725e-09) triclinic box = (-4.1160206 -2.3763822 -6.4777103) to (4.1160206 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30567355 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025371222 estimated relative force accuracy = 7.6404683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.020055577 -10.308934 -20924.636 -20921.187 -16291.57 0.0041944074 0.34415915 -0.0054479366 -237.72968 -20651.01 -20647.606 -16078.53 0.0041395583 0.33965867 -0.0053766954 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% 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 Kspace | 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 | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1170473 -2.3763822 -6.4777103) to (4.1170473 2.3763822 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.4777103) to (4.1170473 2.3769749 6.4777103) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0529432e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4136258e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1475078e-09) triclinic box = (-4.1170473 -2.3769749 -6.479326) to (4.1170473 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30566155 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025384797 estimated relative force accuracy = 7.6445564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.022418499 -10.308859 -23038.421 -23034.995 -18165.426 -0.0097051117 0.34920851 0.0037427664 -237.72794 -22737.153 -22733.773 -17927.882 -0.0095782006 0.344642 0.0036938233 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 atoms 273.6% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.118074 -2.3769749 -6.479326) to (4.118074 2.3769749 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.479326) to (4.118074 2.3775677 6.479326) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0539542e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4149762e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1492907e-09) triclinic box = (-4.118074 -2.3775677 -6.4809418) to (4.118074 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30564956 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025398386 estimated relative force accuracy = 7.6486484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.024776716 -10.308769 -25140.32 -25136.869 -20029.595 -0.0053004943 0.33969539 -0.0072996472 -237.72587 -24811.567 -24808.161 -19767.674 -0.0052311812 0.33525329 -0.0072041917 Loop time of 9.12e-07 on 1 procs for 0 steps with 60 atoms 219.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 683.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1191007 -2.3775677 -6.4809418) to (4.1191007 2.3775677 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4809418) to (4.1191007 2.3781605 6.4809418) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0549652e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4163265e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1510736e-09) triclinic box = (-4.1191007 -2.3781605 -6.4825576) to (4.1191007 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30563756 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025411987 estimated relative force accuracy = 7.6527444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.027120691 -10.308669 -27229.796 -27226.361 -21883.958 -0.0076542544 0.33420848 -0.00080998806 -237.72356 -26873.719 -26870.329 -21597.787 -0.0075541618 0.32983813 -0.00079939606 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% 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 Kspace | 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 | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1201274 -2.3781605 -6.4825576) to (4.1201274 2.3781605 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4825576) to (4.1201274 2.3787532 6.4825576) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0559761e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4176769e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1528564e-09) triclinic box = (-4.1201274 -2.3787532 -6.4841734) to (4.1201274 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30562557 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025425601 estimated relative force accuracy = 7.6568443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.029459408 -10.308563 -29309.966 -29306.52 -23727.863 -0.010325607 0.33201225 0.0064282724 -237.72111 -28926.687 -28923.286 -23417.58 -0.010190582 0.32767062 0.0063442116 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1211541 -2.3787532 -6.4841734) to (4.1211541 2.3787532 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4841734) to (4.1211541 2.379346 6.4841734) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.0569871e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.057998e-09 -5.4190273e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1546393e-09) triclinic box = (-4.1211541 -2.379346 -6.4857892) to (4.1211541 2.379346 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30561358 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025439229 estimated relative force accuracy = 7.6609482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.031787279 -10.30845 -31377.625 -31374.199 -25563.697 0.0005894837 0.32559792 -0.0085576883 -237.71849 -30967.308 -30963.927 -25229.407 0.00058177518 0.32134016 -0.0084457817 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 atoms 134.8% 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 Kspace | 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 | | 7.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1221807 -2.379346 -6.4857892) to (4.1221807 2.379346 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.4857892) to (4.1221807 2.3799388 6.4857892) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.057998e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.059009e-09 -5.4203776e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.1564222e-09) triclinic box = (-4.1221807 -2.3799388 -6.487405) to (4.1221807 2.3799388 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30560159 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025452869 estimated relative force accuracy = 7.665056e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.034103884 -10.308325 -33436.594 -33433.163 -27389.429 -0.0016150616 0.32045157 -0.00097303616 -237.71562 -32999.353 -32995.966 -27031.265 -0.0015939419 0.31626111 -0.00096031203 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 atoms 280.9% 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 Kspace | 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 | | 7.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1232074 -2.3799388 -6.487405) to (4.1232074 2.3799388 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.487405) to (4.1232074 2.3805315 6.487405) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.059009e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.06002e-09 -5.421728e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.158205e-09) triclinic box = (-4.1232074 -2.3805315 -6.4890208) to (4.1232074 2.3805315 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3055896 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025466523 estimated relative force accuracy = 7.6691678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.036414508 -10.308197 -35484.322 -35480.897 -29205.659 -8.1266019e-06 0.32108439 0.0020229677 -237.71266 -35020.303 -35016.923 -28823.744 -8.0203325e-06 0.31688566 0.0019965139 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 246.3% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40956 ave 40956 max 40956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40956 Ave neighs/atom = 682.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1242341 -2.3805315 -6.4890208) to (4.1242341 2.3805315 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4890208) to (4.1242341 2.3811243 6.4890208) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.06002e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4230784e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1599879e-09) triclinic box = (-4.1242341 -2.3811243 -6.4906366) to (4.1242341 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30557761 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0002548019 estimated relative force accuracy = 7.6732835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.038715372 -10.308063 -37522.718 -37519.305 -31012.781 -0.00046030597 0.31270015 0.0068447882 -237.70958 -37032.044 -37028.675 -30607.235 -0.00045428667 0.30861106 0.0067552808 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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 Kspace | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1252608 -2.3811243 -6.4906366) to (4.1252608 2.3811243 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4906366) to (4.1252608 2.381717 6.4906366) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0610309e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4244287e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1617708e-09) triclinic box = (-4.1252608 -2.381717 -6.4922524) to (4.1252608 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30556562 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025493869 estimated relative force accuracy = 7.6774031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.041002659 -10.307917 -39550.065 -39546.684 -32810.04 0.0018381628 0.30628723 -3.6958406e-05 -237.70622 -39032.88 -39029.542 -32380.991 0.0018141256 0.30228199 -3.6475111e-05 Loop time of 8.32e-07 on 1 procs for 0 steps with 60 atoms 120.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40812 Ave neighs/atom = 680.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1262875 -2.381717 -6.4922524) to (4.1262875 2.381717 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4922524) to (4.1262875 2.3823098 6.4922524) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0620419e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4257791e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1635536e-09) triclinic box = (-4.1262875 -2.3823098 -6.4938682) to (4.1262875 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30555363 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025507562 estimated relative force accuracy = 7.6815266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.043285587 -10.307764 -41566.263 -41562.851 -34598.872 -0.0069199773 0.29904457 -0.0041476022 -237.70269 -41022.712 -41019.344 -34146.431 -0.0068294866 0.29513404 -0.0040933651 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 atoms 131.4% 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 Kspace | 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 | | 7.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40560 ave 40560 max 40560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40560 Ave neighs/atom = 676 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.1273142 -2.3823098 -6.4938682) to (4.1273142 2.3823098 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.4938682) to (4.1273142 2.3829026 6.4938682) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0630528e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4271295e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1653365e-09) triclinic box = (-4.1273142 -2.3829026 -6.495484) to (4.1273142 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30554164 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025521268 estimated relative force accuracy = 7.6856541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 295 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.711 | 7.711 | 7.711 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 295 0.045558758 -10.307606 -43573.718 -43570.343 -36377.803 -0.00049900969 0.30819767 -0.0051020026 -237.69905 -43003.916 -43000.585 -35902.1 -0.00049248428 0.30416746 -0.005035285 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% 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 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40560 ave 40560 max 40560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40560 Ave neighs/atom = 676 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 599.14600044383394106 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.1067803 -2.3829026 -6.495484) to (4.1067803 2.3829026 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.495484) to (4.1067803 2.3710473 6.495484) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0640638e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4284798e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1671194e-09) triclinic box = (-4.1067803 -2.3710473 -6.4631681) to (4.1067803 2.3710473 6.4631681) with tilt (4.0438446e-09 -5.4014725e-06 -7.1314621e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578157 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025249637 estimated relative force accuracy = 7.6038531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 295 Per MPI rank memory allocation (min/avg/max) = 8.836 | 8.836 | 8.836 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 295 0 -10.3093 -1415.9101 -1412.3493 1007.0053 -0.0015508006 0.3872131 0.0065924456 -237.73811 -1397.3946 -1393.8804 993.83699 -0.0015305212 0.38214961 0.006506238 302 0 -10.309305 0.26117395 0.24299579 4.6375886 -0.003846276 0.20786695 0.00051109359 -237.73823 0.25775865 0.2398182 4.5769441 -0.0037959793 0.20514873 0.00050441015 Loop time of 0.0347351 on 1 procs for 7 steps with 60 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -237.738106933413 -237.738225554529 -237.738225554529 Force two-norm initial, final = 16.211788 0.0025809824 Force max component initial, final = 10.260909 0.0015680291 Final line search alpha, max atom move = 0.031887163 5e-05 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014695 | 0.014695 | 0.014695 | 0.0 | 42.31 Bond | 3.565e-06 | 3.565e-06 | 3.565e-06 | 0.0 | 0.01 Kspace | 0.0070122 | 0.0070122 | 0.0070122 | 0.0 | 20.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034492 | 0.00034492 | 0.00034492 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.633e-06 | 6.633e-06 | 6.633e-06 | 0.0 | 0.02 Other | | 0.01267 | | | 36.48 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41388 ave 41388 max 41388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41388 Ave neighs/atom = 689.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577841 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025257816 estimated relative force accuracy = 7.6063164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 302 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) = 7.711 | 7.711 | 7.711 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 302 0.008295568 -10.309305 0.21528974 0.19799982 0.15129463 -0.0038454598 0.21041569 0.00053419092 -237.73823 0.21247445 0.19541063 0.14931619 -0.0037951737 0.20766414 0.00052720545 349 0.0018090243 -10.309307 -329.84604 -328.95576 200.51857 -0.0075538683 0.34190377 -0.00064654575 -237.73826 -325.53273 -324.65409 197.89644 -0.0074550884 0.33743278 -0.00063809104 Loop time of 0.0765131 on 1 procs for 47 steps with 60 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -237.738225559888 -237.73826153766 -237.738262687273 Force two-norm initial, final = 1.0793944 0.20381794 Force max component initial, final = 0.19130034 0.041717091 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050891 | 0.050891 | 0.050891 | 0.0 | 66.51 Bond | 1.0748e-05 | 1.0748e-05 | 1.0748e-05 | 0.0 | 0.01 Kspace | 0.024199 | 0.024199 | 0.024199 | 0.0 | 31.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011698 | 0.0011698 | 0.0011698 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002419 | | | 0.32 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5748 ave 5748 max 5748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41244 ave 41244 max 41244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41244 Ave neighs/atom = 687.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (8.21121030250171, 0.0, 0.0) Angstrom Relaxed b = (1.78116547758942e-08, 4.74074234263305, 0.0) Angstrom Relaxed c = (-3.89038630799986e-06, -5.66552613244661e-09, 12.9316761516507) Angstrom Energy per atom = -10.3093067243174 eV/atom ====================================== 8.21121030250171 4.74074234263305 12.9316761516507 1.78116547758942e-08 -3.89038630799986e-06 -5.66552613244661e-09 -10.3093067243174 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30577841 grid = 15 12 20 stencil order = 5 estimated absolute RMS force accuracy = 0.00025257816 estimated relative force accuracy = 7.6063164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16008 3600 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:01 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