Program PWSCF v.4.2.1 starts on 14Sep2010 at 17:36:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 16 processors R & G space division: proc/pool = 16 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used warning: symmetry operation # 2 not allowed. fractional translation: -0.0364386 0.0364386 0.0000000 in crystal coordinates warning: symmetry operation # 3 not allowed. fractional translation: 0.0000000 0.0364386 -0.0364386 in crystal coordinates warning: symmetry operation # 4 not allowed. fractional translation: 0.0000000 0.0364386 0.0000000 in crystal coordinates warning: symmetry operation # 18 not allowed. fractional translation: 0.0000000 0.0364386 -0.0364386 in crystal coordinates warning: symmetry operation # 19 not allowed. fractional translation: 0.0000000 0.0364386 0.0000000 in crystal coordinates warning: symmetry operation # 20 not allowed. fractional translation: -0.0364386 0.0364386 0.0000000 in crystal coordinates warning: symmetry operation # 22 not allowed. fractional translation: 0.0000000 0.0364386 0.0000000 in crystal coordinates warning: symmetry operation # 23 not allowed. fractional translation: -0.0364386 0.0364386 0.0000000 in crystal coordinates warning: symmetry operation # 24 not allowed. fractional translation: 0.0000000 0.0364386 -0.0364386 in crystal coordinates warning: symmetry operation # 25 not allowed. fractional translation: 0.4817807 -0.4453421 0.4817807 in crystal coordinates warning: symmetry operation # 26 not allowed. fractional translation: -0.4817807 -0.4817807 0.4817807 in crystal coordinates warning: symmetry operation # 27 not allowed. fractional translation: 0.4817807 -0.4817807 -0.4817807 in crystal coordinates warning: symmetry operation # 28 not allowed. fractional translation: 0.4817807 -0.4817807 0.4817807 in crystal coordinates warning: symmetry operation # 41 not allowed. fractional translation: 0.4817807 -0.4453421 0.4817807 in crystal coordinates warning: symmetry operation # 42 not allowed. fractional translation: 0.4817807 -0.4817807 -0.4817807 in crystal coordinates warning: symmetry operation # 43 not allowed. fractional translation: 0.4817807 -0.4817807 0.4817807 in crystal coordinates warning: symmetry operation # 44 not allowed. fractional translation: -0.4817807 -0.4817807 0.4817807 in crystal coordinates warning: symmetry operation # 45 not allowed. fractional translation: 0.4817807 -0.4453421 0.4817807 in crystal coordinates warning: symmetry operation # 46 not allowed. fractional translation: 0.4817807 -0.4817807 0.4817807 in crystal coordinates warning: symmetry operation # 47 not allowed. fractional translation: -0.4817807 -0.4817807 0.4817807 in crystal coordinates warning: symmetry operation # 48 not allowed. fractional translation: 0.4817807 -0.4817807 -0.4817807 in crystal coordinates Planes per process (thick) : nr3 = 216 npp = 14 ncplane = 46656 Planes per process (smooth): nr3s= 150 npps= 10 ncplanes= 22500 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 14 1743 191846 10 895 70767 230 9270 2 14 1743 191846 10 895 70766 230 9270 3 14 1743 191846 10 895 70766 230 9270 4 14 1743 191846 10 895 70772 230 9270 5 14 1743 191846 10 895 70779 230 9270 6 14 1743 191846 10 895 70786 230 9270 7 14 1743 191846 9 895 70781 230 9270 8 14 1743 191846 9 895 70756 230 9270 9 13 1742 191845 9 895 70747 230 9269 10 13 1742 191845 9 894 70742 230 9269 11 13 1742 191845 9 894 70735 230 9270 12 13 1744 191845 9 895 70758 229 9265 13 13 1742 191846 9 895 70758 230 9269 14 13 1742 191846 9 894 70737 230 9269 15 13 1742 191846 9 895 70754 230 9269 16 13 1743 191845 9 895 70759 230 9269 tot 216 27883 3069531 150 14317 1132163 3679 148309 Title: Au13 bravais-lattice index = 2 lattice parameter (a_0) = 38.0000 a.u. unit-cell volume = 13718.0000 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 1 number of electrons = 143.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 72.0000 Ry charge density cutoff = 560.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 38.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file Au.pbe-nd-van.UPF Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 985 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 1.100 1.100 atomic species valence mass pseudopotential Au 11.00 196.97000 Au( 1.00) 3 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Au tau( 1) = ( 0.2408904 0.2408904 0.2408904 ) 2 Au tau( 2) = ( 0.0000000 0.2408904 0.3895322 ) 3 Au tau( 3) = ( 0.2408904 0.3895322 0.0000000 ) 4 Au tau( 4) = ( 0.2408904 0.3895322 0.4817807 ) 5 Au tau( 5) = ( 0.4817807 0.2408904 0.0922485 ) 6 Au tau( 6) = ( 0.0922485 0.0000000 0.2408904 ) 7 Au tau( 7) = ( 0.0922485 0.4817807 0.2408904 ) 8 Au tau( 8) = ( 0.2408904 0.0922485 0.4817807 ) 9 Au tau( 9) = ( 0.3895322 0.4817807 0.2408904 ) 10 Au tau( 10) = ( 0.2408904 0.0922485 0.0000000 ) 11 Au tau( 11) = ( 0.4817807 0.2408904 0.3895322 ) 12 Au tau( 12) = ( 0.3895322 0.0000000 0.2408904 ) 13 Au tau( 13) = ( 0.0000000 0.2408904 0.0922485 ) number of k points= 6 gaussian broad. (Ry)= 0.0100 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.3750000 k( 3) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 4) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 5) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 6) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 G cutoff =20483.0905 (3069531 G-vectors) FFT grid: (216,216,216) G cutoff =10534.1608 (1132163 G-vectors) smooth grid: (150,150,150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.66 Mb ( 8886, 86) NL pseudopotentials 22.91 Mb ( 8886, 169) Each V/rho on FFT grid 9.97 Mb ( 653184) Each G-vector array 1.46 Mb ( 191846) G-vector shells 0.05 Mb ( 6792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 46.64 Mb ( 8886, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.22 Mb ( 169, 86) Arrays for rho mixing 79.73 Mb ( 653184, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.358337 starting charge 142.84904, renormalised to 143.00000 negative rho (up, down): 0.359E+00 0.000E+00 Starting wfc are 117 atomic wfcs total cpu time spent up to now is 85.28 secs per-process dynamical memory: 188.9 Mb Self-consistent Calculation iteration # 1 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 1.0 negative rho (up, down): 0.367E+00 0.000E+00 total cpu time spent up to now is 209.62 secs total energy = -1323.53340989 Ry Harris-Foulkes estimate = -1324.04170798 Ry estimated scf accuracy < 0.79476019 Ry iteration # 2 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.0 negative rho (up, down): 0.363E+00 0.000E+00 total cpu time spent up to now is 296.13 secs total energy = -1323.70960308 Ry Harris-Foulkes estimate = -1323.96635623 Ry estimated scf accuracy < 0.60162752 Ry iteration # 3 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 5.0 negative rho (up, down): 0.361E+00 0.000E+00 total cpu time spent up to now is 367.69 secs total energy = -1323.74736561 Ry Harris-Foulkes estimate = -1323.81669935 Ry estimated scf accuracy < 0.22826903 Ry iteration # 4 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.0 negative rho (up, down): 0.359E+00 0.000E+00 total cpu time spent up to now is 436.26 secs total energy = -1323.76972347 Ry Harris-Foulkes estimate = -1323.81707950 Ry estimated scf accuracy < 0.26747364 Ry iteration # 5 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 501.04 secs total energy = -1323.79031657 Ry Harris-Foulkes estimate = -1323.79628811 Ry estimated scf accuracy < 0.08261930 Ry iteration # 6 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 565.76 secs total energy = -1323.79003453 Ry Harris-Foulkes estimate = -1323.79147962 Ry estimated scf accuracy < 0.01668843 Ry iteration # 7 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 633.31 secs total energy = -1323.79075541 Ry Harris-Foulkes estimate = -1323.79109455 Ry estimated scf accuracy < 0.00434822 Ry iteration # 8 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 7.2 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 706.44 secs total energy = -1323.79074991 Ry Harris-Foulkes estimate = -1323.79094010 Ry estimated scf accuracy < 0.00171156 Ry iteration # 9 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.3 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 771.08 secs total energy = -1323.79090876 Ry Harris-Foulkes estimate = -1323.79092465 Ry estimated scf accuracy < 0.00116730 Ry iteration # 10 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.16E-07, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 835.67 secs total energy = -1323.79078693 Ry Harris-Foulkes estimate = -1323.79092189 Ry estimated scf accuracy < 0.00109929 Ry iteration # 11 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 900.70 secs total energy = -1323.79092340 Ry Harris-Foulkes estimate = -1323.79092576 Ry estimated scf accuracy < 0.00124092 Ry iteration # 12 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 965.58 secs total energy = -1323.79085852 Ry Harris-Foulkes estimate = -1323.79092626 Ry estimated scf accuracy < 0.00129245 Ry iteration # 13 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 1030.37 secs total energy = -1323.79088655 Ry Harris-Foulkes estimate = -1323.79088777 Ry estimated scf accuracy < 0.00001974 Ry iteration # 14 ecut= 72.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 negative rho (up, down): 0.358E+00 0.000E+00 total cpu time spent up to now is 1094.30 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 (141521 PWs) bands (ev): -4.8767 -4.8767 -4.8766 -4.8651 -4.8651 -4.8651 -4.8128 -4.8128 -4.8126 -4.8121 -4.8121 -4.7713 -4.7711 -4.7711 -4.7658 -4.7656 -4.7656 -4.7634 -4.7634 -4.7610 -4.7610 -4.7606 -4.7579 -4.6882 -4.6855 -4.6855 -4.6846 -4.6846 -4.6845 -4.6827 -4.6827 -4.6827 -4.6821 -4.6821 -4.6821 -4.6732 -4.6732 -4.6718 -4.6690 -4.6680 -4.6680 -4.6662 -4.6661 -4.6655 -4.6651 -4.6651 -4.6648 -4.6633 -4.6616 -4.6616 -4.6609 -4.6594 -4.6593 -4.6590 -4.6550 -4.6537 -4.6537 -4.6518 -4.6518 -4.6514 -4.6502 -4.6492 -4.6492 -4.6474 -4.6474 -4.0528 -3.8696 -3.8234 -3.8234 -3.7913 -3.7913 -3.6783 -3.3337 -3.3337 -3.3159 -3.2475 -3.2475 -3.2395 0.5384 0.5554 0.5559 0.6136 0.7753 0.7863 0.7876 0.8541 k = 0.2500-0.2500 0.7500 (141512 PWs) bands (ev): -4.8767 -4.8762 -4.8762 -4.8652 -4.8651 -4.8651 -4.8137 -4.8132 -4.8129 -4.8129 -4.8124 -4.7704 -4.7693 -4.7685 -4.7672 -4.7662 -4.7657 -4.7637 -4.7634 -4.7614 -4.7611 -4.7597 -4.7589 -4.6873 -4.6864 -4.6861 -4.6845 -4.6841 -4.6837 -4.6834 -4.6831 -4.6829 -4.6822 -4.6812 -4.6809 -4.6742 -4.6722 -4.6714 -4.6704 -4.6696 -4.6685 -4.6668 -4.6658 -4.6654 -4.6650 -4.6642 -4.6636 -4.6630 -4.6626 -4.6619 -4.6607 -4.6603 -4.6595 -4.6576 -4.6555 -4.6532 -4.6527 -4.6523 -4.6519 -4.6513 -4.6503 -4.6496 -4.6488 -4.6476 -4.6473 -3.9837 -3.9137 -3.8646 -3.8460 -3.8046 -3.7727 -3.6910 -3.3171 -3.3017 -3.2891 -3.2611 -3.2523 -3.2417 0.4741 0.5325 0.5620 0.6465 0.7005 0.7569 0.8287 0.8682 k =-0.2500-0.2500-0.2500 (141521 PWs) bands (ev): -4.8767 -4.8767 -4.8766 -4.8651 -4.8651 -4.8651 -4.8128 -4.8128 -4.8126 -4.8121 -4.8121 -4.7713 -4.7711 -4.7711 -4.7658 -4.7656 -4.7656 -4.7634 -4.7634 -4.7610 -4.7610 -4.7606 -4.7579 -4.6882 -4.6855 -4.6855 -4.6846 -4.6846 -4.6845 -4.6827 -4.6827 -4.6827 -4.6821 -4.6821 -4.6821 -4.6732 -4.6732 -4.6718 -4.6690 -4.6680 -4.6680 -4.6661 -4.6661 -4.6655 -4.6651 -4.6651 -4.6648 -4.6633 -4.6616 -4.6616 -4.6610 -4.6593 -4.6593 -4.6590 -4.6550 -4.6537 -4.6537 -4.6518 -4.6518 -4.6514 -4.6502 -4.6492 -4.6492 -4.6474 -4.6474 -4.0528 -3.8696 -3.8234 -3.8234 -3.7913 -3.7913 -3.6783 -3.3337 -3.3337 -3.3159 -3.2475 -3.2475 -3.2395 0.5384 0.5555 0.5558 0.6136 0.7752 0.7863 0.7876 0.8541 k = 0.2500 0.2500-0.7500 (141512 PWs) bands (ev): -4.8767 -4.8762 -4.8762 -4.8652 -4.8651 -4.8651 -4.8137 -4.8132 -4.8129 -4.8129 -4.8124 -4.7704 -4.7693 -4.7685 -4.7672 -4.7662 -4.7657 -4.7637 -4.7635 -4.7614 -4.7612 -4.7597 -4.7589 -4.6873 -4.6864 -4.6861 -4.6845 -4.6841 -4.6837 -4.6834 -4.6831 -4.6829 -4.6822 -4.6812 -4.6809 -4.6742 -4.6722 -4.6714 -4.6704 -4.6696 -4.6685 -4.6669 -4.6657 -4.6655 -4.6650 -4.6642 -4.6636 -4.6631 -4.6626 -4.6619 -4.6606 -4.6603 -4.6595 -4.6576 -4.6555 -4.6532 -4.6527 -4.6523 -4.6519 -4.6512 -4.6503 -4.6496 -4.6488 -4.6476 -4.6473 -3.9837 -3.9137 -3.8646 -3.8460 -3.8046 -3.7727 -3.6910 -3.3171 -3.3017 -3.2891 -3.2611 -3.2523 -3.2417 0.4741 0.5325 0.5620 0.6465 0.7005 0.7569 0.8287 0.8682 k = 0.2500-0.2500-0.7500 (141512 PWs) bands (ev): -4.8767 -4.8762 -4.8762 -4.8652 -4.8651 -4.8651 -4.8137 -4.8132 -4.8129 -4.8129 -4.8124 -4.7704 -4.7693 -4.7685 -4.7672 -4.7662 -4.7657 -4.7637 -4.7634 -4.7614 -4.7612 -4.7597 -4.7589 -4.6873 -4.6864 -4.6861 -4.6845 -4.6841 -4.6837 -4.6834 -4.6831 -4.6829 -4.6822 -4.6812 -4.6809 -4.6742 -4.6722 -4.6714 -4.6704 -4.6696 -4.6685 -4.6668 -4.6657 -4.6654 -4.6650 -4.6643 -4.6635 -4.6631 -4.6626 -4.6619 -4.6606 -4.6603 -4.6595 -4.6576 -4.6555 -4.6532 -4.6527 -4.6523 -4.6519 -4.6513 -4.6503 -4.6495 -4.6488 -4.6476 -4.6473 -3.9837 -3.9137 -3.8646 -3.8460 -3.8046 -3.7727 -3.6910 -3.3172 -3.3017 -3.2891 -3.2611 -3.2523 -3.2417 0.4741 0.5325 0.5620 0.6465 0.7005 0.7569 0.8287 0.8682 k = 0.2500 0.2500 0.7500 (141512 PWs) bands (ev): -4.8767 -4.8762 -4.8762 -4.8652 -4.8651 -4.8651 -4.8137 -4.8132 -4.8129 -4.8129 -4.8124 -4.7704 -4.7693 -4.7685 -4.7671 -4.7662 -4.7657 -4.7637 -4.7634 -4.7614 -4.7611 -4.7596 -4.7589 -4.6873 -4.6864 -4.6861 -4.6845 -4.6841 -4.6837 -4.6834 -4.6831 -4.6829 -4.6822 -4.6812 -4.6809 -4.6742 -4.6722 -4.6714 -4.6704 -4.6696 -4.6685 -4.6668 -4.6658 -4.6654 -4.6650 -4.6643 -4.6636 -4.6630 -4.6626 -4.6620 -4.6607 -4.6603 -4.6595 -4.6576 -4.6555 -4.6532 -4.6526 -4.6523 -4.6519 -4.6513 -4.6503 -4.6496 -4.6488 -4.6476 -4.6473 -3.9837 -3.9137 -3.8646 -3.8460 -3.8046 -3.7727 -3.6910 -3.3172 -3.3017 -3.2891 -3.2611 -3.2523 -3.2417 0.4741 0.5325 0.5620 0.6465 0.7005 0.7569 0.8287 0.8682 the Fermi energy is -3.6843 ev ! total energy = -1323.79088719 Ry Harris-Foulkes estimate = -1323.79088721 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -703.84149305 Ry hartree contribution = 437.52439589 Ry xc contribution = -639.92946118 Ry ewald contribution = -417.55199993 Ry smearing contrib. (-TS) = 0.00767108 Ry convergence has been achieved in 14 iterations Writing output data file Au13.save init_run : 77.34s CPU 83.76s WALL ( 1 calls) electrons : 859.10s CPU 1009.05s WALL ( 1 calls) Called by init_run: wfcinit : 23.00s CPU 28.60s WALL ( 1 calls) potinit : 1.14s CPU 1.28s WALL ( 1 calls) Called by electrons: c_bands : 564.75s CPU 681.85s WALL ( 15 calls) sum_band : 191.50s CPU 220.59s WALL ( 15 calls) v_of_rho : 12.50s CPU 13.86s WALL ( 15 calls) newd : 85.89s CPU 86.54s WALL ( 15 calls) mix_rho : 2.55s CPU 2.84s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.44s CPU 2.46s WALL ( 186 calls) cegterg : 554.08s CPU 662.28s WALL ( 90 calls) Called by *egterg: h_psi : 483.43s CPU 589.76s WALL ( 303 calls) s_psi : 20.69s CPU 20.70s WALL ( 303 calls) g_psi : 1.98s CPU 1.98s WALL ( 207 calls) cdiaghg : 6.64s CPU 7.01s WALL ( 291 calls) Called by h_psi: add_vuspsi : 20.81s CPU 20.80s WALL ( 303 calls) General routines calbec : 30.85s CPU 31.45s WALL ( 393 calls) cft3s : 439.77s CPU 569.84s WALL ( 42030 calls) interpolate : 2.55s CPU 3.05s WALL ( 30 calls) davcio : 0.01s CPU 14.68s WALL ( 276 calls) Parallel routines fft_scatter : 145.90s CPU 219.02s WALL ( 42030 calls) PWSCF : 15m37.24s CPU time, 18m15.82s WALL time This run was terminated on: 17:55:10 14Sep2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Job /gpfssan1/apps/lsf/7.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper /gpfssan1/home/hqzhou/espresso/bin/pw.x -input ./au_13.scf.in TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME ===== ========== ================ ======================= =================== 00000 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00001 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00002 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00003 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00004 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00005 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00006 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00007 c20n10 /gpfssan1/home/h Done 09/14/2010 17:55:10 00008 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00009 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00010 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00011 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00012 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00013 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00014 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 00015 c20n06 /gpfssan1/home/h Done 09/14/2010 17:55:10 ------------------------------------------------------------ Sender: LSF System Subject: Job 36249: Done Job was submitted from host by user in cluster . Job was executed on host(s) <8*c20n06>, in queue , as user in cluster . <8*c20n10> was used as the home directory. was used as the working directory. Started at Tue Sep 14 17:36:50 2010 Results reported at Tue Sep 14 17:55:14 2010 Your job looked like: ------------------------------------------------------------ # LSBATCH: User input #!/bin/bash #BSUB -a intelmpi #BSUB -n 16 #BSUB -R "span[ptile=8]" #BSUB -oo au_13.scf-ec72.out #BSUB -eo au_13.scf.err #BSUB -J au_13 mpirun.lsf $HOME/espresso/bin/pw.x -input ./au_13.scf.in ------------------------------------------------------------ Successfully completed. Resource usage summary: CPU time : 15811.92 sec. Max Memory : 5179 MB Max Swap : 7375 MB Max Processes : 22 Max Threads : 40 The output (if any) is above this job summary. PS: Read file for stderr output of this job.