Calling CPV library interface with these flags: communicator index: 3 communicator size: 8 nimage: 1 npot: 1 npool: 1 ntaskg: 1 nband: 1 ndiag: 4 input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in" Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:52:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in Job Title: Water Molecule Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF file type is UPF v.1 Reading pseudopotential for specie # 2 from file : /home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF file type is UPF v.1 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 100 Print out every 100 MD Steps Reads from unit = 51 Writes to unit = 51 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 2.50 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 2493.41 [AU] ibrav = 14 alat = 12.00000000 a1 = 12.00000000 0.00000000 0.00000000 a2 = 0.00000000 12.00000000 0.00000000 a3 = 0.00000000 0.00000000 12.00000000 b1 = 0.08333333 0.00000000 0.00000000 b2 = 0.00000000 0.08333333 0.00000000 b3 = 0.00000000 0.00000000 0.08333333 omega = 1728.00000000 Energy Cut-offs --------------- Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2 NOTA BENE: refg, mmx = 0.050000 7680 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20 verlet algorithm for electron dynamics with friction frice = 0.2000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 8, of States = 4 Occupation numbers : 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0) Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 0.009900 0.009900 0.000000 Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.) 1.832500 -0.224300 -0.000100 -0.224300 1.832500 0.000200 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 457 457 113 20877 20877 2598 Max 460 460 116 20884 20884 2604 Sum 3673 3673 917 167037 167037 20815 Tot 1837 1837 459 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 9 1 1 8 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nrxx ) = 46656 Number of x-y planes for each processors: nr3l = 9 9 9 9 9 9 9 9 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 9 1 1 8 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nrxx ) = 46656 Number of x-y planes for each processors: nr3sl = 9 9 9 9 9 9 9 9 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 83519 10439 10442 10439.88 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 83519 10439 10442 10439.88 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 10408 1299 1302 1301.00 System geometry initialization ------------------------------ Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00004 with 4 procs Constraints matrixes will be distributed block like on ortho sub-group = 2* 2 procs Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 0.2253 Specie: 2 dion Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Wave Initialization: random initial wave-functions Occupation number from init nbnd = 4 2.00 2.00 2.00 2.00 formf: eself= 18.94976 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674 Delta V(G=0): 0.009308Ry, 0.253295eV from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000 2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000 3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000 4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000 5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000 6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000 7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000 8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000 9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000 10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000 11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000 12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000 13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000 14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000 15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000 16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000 17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000 18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000 19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000 20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000 21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000 22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000 23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000 24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000 25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000 26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000 27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000 28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000 29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000 30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000 31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000 32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000 33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000 34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000 35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000 36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000 37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000 38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000 39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000 40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000 41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000 42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000 43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000 44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000 45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000 46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000 47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000 48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000 49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000 50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000 51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000 52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000 53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000 54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000 55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000 56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000 57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000 58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000 59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000 60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000 61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000 62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000 63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000 64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000 65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000 66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000 67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000 68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000 69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000 70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000 71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000 72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000 73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000 74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000 75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000 76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000 77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000 78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000 79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000 80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000 81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000 82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000 83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000 84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000 85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000 86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000 87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000 88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000 89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000 96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000 97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000 98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000 99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 100 total energy = -17.17842 Hartree a.u. kinetic energy = 12.58528 Hartree a.u. electrostatic energy = -18.19051 Hartree a.u. esr = 0.14128 Hartree a.u. eself = 18.94976 Hartree a.u. pseudopotential energy = -9.32929 Hartree a.u. n-l pseudopotential energy = 1.95843 Hartree a.u. exchange-correlation energy = -4.20234 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.73 -12.71 -8.94 -6.91 Allocated memory (kb) = 23536 CELL_PARAMETERS 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 System Density [g/cm^3] : 0.1167 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) -0.21050589 0.02998249 -0.00360890 0.02998249 -0.21060143 -0.00234024 -0.00360890 -0.00234024 -0.08844614 ATOMIC_POSITIONS O 0.990000E-02 0.990000E-02 0.000000E+00 H 0.183250E+01 -0.224300E+00 -0.100000E-03 H -0.224300E+00 0.183250E+01 0.200000E-03 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): O 0.235873E-02 0.235085E-02 0.270774E-03 H -0.242591E-02 0.605181E-03 0.162770E-03 H 0.607669E-03 -0.241643E-02 0.100089E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 0.0000E+00 2 0.00E+00 0.0000E+00 100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000 writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save restart file written in 0.150 sec. Averaged Physical Quantities accumulated this run ekinc : 0.44687 0.44687 (AU) ekin : 11.30009 11.30009 (AU) epot : -28.24112 -28.24112 (AU) total energy : -14.77337 -14.77337 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -14.77337 -14.77337 (AU) econs : -14.77337 -14.77337 (AU) pressure : 7.21895 7.21895 (Gpa) volume : 1728.00000 1728.00000 (AU) initialize : 0.78s CPU 1.64s WALL ( 1 calls) main_loop : 12.79s CPU 27.93s WALL ( 100 calls) Called by main_loop: move_electro : 12.51s CPU 27.27s WALL ( 100 calls) ortho : 0.19s CPU 0.43s WALL ( 101 calls) updatc : 0.01s CPU 0.03s WALL ( 101 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.01s CPU 0.01s WALL ( 102 calls) Called by move_electrons: rhoofr : 1.81s CPU 3.74s WALL ( 101 calls) vofrho : 9.53s CPU 21.05s WALL ( 101 calls) dforce : 1.21s CPU 2.55s WALL ( 202 calls) calphi : 0.00s CPU 0.01s WALL ( 101 calls) nlfl : 0.01s CPU 0.01s WALL ( 101 calls) Called by ortho: ortho_iter : 0.09s CPU 0.21s WALL ( 101 calls) rsg : 0.04s CPU 0.10s WALL ( 101 calls) rhoset : 0.03s CPU 0.05s WALL ( 101 calls) sigset : 0.01s CPU 0.03s WALL ( 101 calls) tauset : 0.02s CPU 0.04s WALL ( 101 calls) Small boxes: Low-level routines: prefor : 0.00s CPU 0.00s WALL ( 101 calls) nlfq : 0.03s CPU 0.09s WALL ( 101 calls) nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls) nlsm2 : 0.02s CPU 0.08s WALL ( 101 calls) fft : 3.07s CPU 8.08s WALL ( 808 calls) ffts : 0.77s CPU 1.62s WALL ( 202 calls) fftw : 1.68s CPU 3.69s WALL ( 606 calls) fft_scatter : 2.03s CPU 9.68s WALL ( 1616 calls) betagx : 0.26s CPU 0.52s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.64s CPU 1.33s WALL ( 1 calls) init_dim : 0.03s CPU 0.07s WALL ( 1 calls) newnlinit : 0.01s CPU 0.07s WALL ( 1 calls) from_scratch : 0.10s CPU 0.23s WALL ( 1 calls) ortho_iter : 0.09s CPU 0.21s WALL ( 101 calls) CP : 13.65s CPU 29.76s WALL This run was terminated on: 11:52:54 27Sep2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= rank 1 return value is: 0 rank 5 return value is: 0 rank 0 return value is: 0 rank 3 return value is: 0 rank 6 return value is: 0 rank 7 return value is: 0 rank 4 return value is: 0 rank 2 return value is: 0