PROGRAM CPMD STARTED AT: Sat Jul 26 16:47:56 2003 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.7.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jul 26 2003 -- 16:46:54 *** THE INPUT FILE IS: inp-1 THIS JOB RUNS ON: flying-dutchman-02.zurich.ibm.com THE CURRENT DIRECTORY IS: /tmpfd02/cur/cpmd-test/vdb THE TEMPORARY DIRECTORY IS: /tmpfd02/cur/cpmd-test/vdb THE PROCESS ID IS: 2015482 THE JOB WAS SUBMITTED BY: cur SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS .5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 501 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = .66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-05 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: .004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 3324 KBytes *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 C 12.283219 9.881377 11.007654 3 2 C 12.283219 9.881377 13.558784 3 3 C 12.283219 12.283219 15.023322 3 4 C 12.283219 14.685061 13.558784 3 5 C 12.283219 14.685061 11.007654 3 6 C 12.283219 12.283219 9.543116 3 7 H 12.283219 8.142829 9.894605 3 8 H 12.283219 16.423609 14.671833 3 9 H 12.283219 8.142829 14.671833 3 10 H 12.283219 16.423609 9.894605 3 11 O 12.283219 12.283219 17.360913 3 12 O 12.283219 12.283219 7.205525 3 **************************************************************** NUMBER OF STATES: 20 NUMBER OF ELECTRONS: 40.00000 CHARGE: .00000 ELECTRON TEMPERATURE(KELVIN): .00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 0- 0- 0 | ------------------------------------------------------------ | carbon C-A + B88gx + LYPgc exchange-corr | | z = 6.00 zv = 4.00 exfact = 1.00000 | | etot = -10.70828 | | index orbital occupation energy | | 1 200 2.00 -1.00 | | 2 210 2.00 -.38 | | keyps = 3 ifpcor = 0 | | rinner = .80 for L= 1 | | rinner = .80 for L= 2 | | rinner = .80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 491 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.20 1.10 2 | | 2 0 .20 1.10 2 | | 3 1 -.60 1.10 2 | | 4 1 .20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = .000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 0- 0- 0 | ------------------------------------------------------------ | hydrogen C-A + B88gx + LYPgc exchange-corr | | z = 1.00 zv = 1.00 exfact = 1.00000 | | etot = -.92437 | | index orbital occupation energy | | 1 100 1.00 -.48 | | keyps = 3 ifpcor = 0 | | rinner = .80 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 371 rcloc = .8000 | | ibeta l epsilon rcut iptype | | 1 0 -.48 .80 2 | | npf = 6 ptryc = 10.000 | | lloc = 1 eloc = .000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 0- 0- 0 | ------------------------------------------------------------ | oxygen C-A + B88gx + LYPgc exchange-corr | | z = 8.00 zv = 6.00 exfact = 1.00000 | | etot = -31.57443 | | index orbital occupation energy | | 1 200 2.00 -1.75 | | 2 210 4.00 -.66 | | keyps = 3 ifpcor = 0 | | rinner = .80 for L= 1 | | rinner = .80 for L= 2 | | rinner = .80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.75 1.10 2 | | 2 0 -.20 1.10 2 | | 3 1 -.80 1.10 2 | | 4 1 .20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = .000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * C 12.0112 1.2000 NO VANDERBILT * * H 1.0080 1.2000 NO VANDERBILT * * O 15.9994 1.2000 NO VANDERBILT * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 493 3907 2 38 150 1 1 1 491 3907 3 38 150 0 1 2 491 3905 2 38 150 1 1 3 491 3903 3 38 150 0 1 4 491 3899 2 38 150 1 1 5 492 3878 3 37 149 1 1 6 493 3909 2 38 150 0 1 7 493 3907 3 38 150 1 1 8 493 3913 2 38 150 1 1 9 493 3913 3 38 150 0 1 10 495 3913 2 38 150 1 1 11 495 3915 3 38 150 0 1 12 495 3909 2 38 150 1 1 13 495 3915 3 38 150 1 1 14 495 3915 2 38 150 0 1 15 495 3913 3 38 150 1 1 16 493 3911 2 38 150 1 1 17 493 3911 3 38 150 0 1 18 491 3909 2 38 150 1 1 19 491 3911 3 38 150 0 1 20 491 3913 2 38 150 1 1 21 491 3909 3 38 150 1 1 22 491 3907 2 38 150 0 1 23 491 3911 3 38 150 1 1 24 493 3911 2 38 150 1 1 25 488 3905 3 36 150 0 1 26 488 3909 2 36 150 1 1 27 486 3908 3 36 152 0 1 28 484 3906 2 36 152 1 1 29 486 3906 3 36 152 1 1 30 486 3908 2 36 152 0 1 31 486 3904 3 36 152 1 1 G=0 COMPONENT ON PROCESSOR : 5 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 9536 KBytes *** *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 9628 KBytes *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 24.56644 CELL DIMENSION: 24.5664 1.0000 1.0000 .0000 .0000 .0000 VOLUME(OMEGA IN BOHR^3): 14826.08768 LATTICE VECTOR A1(BOHR): 24.5664 .0000 .0000 LATTICE VECTOR A2(BOHR): .0000 24.5664 .0000 LATTICE VECTOR A3(BOHR): .0000 .0000 24.5664 RECIP. LAT. VEC. B1(2Pi/BOHR): .0407 .0000 .0000 RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0407 .0000 RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0407 REAL SPACE MESH: 80 80 80 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 15720 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 125060 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 3907 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 11396 KBytes *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 11400 KBytes *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 11456 KBytes *** GENERATE ATOMIC BASIS SET C SLATER ORBITALS 2S ALPHA= 1.6083 OCCUPATION= 2.00 2P ALPHA= 1.5679 OCCUPATION= 2.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 INITIALIZATION TIME: 6.55 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 11516 KBytes *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 11528 KBytes *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 11528 KBytes *** ATRHO| CHARGE(R-SPACE): 40.000000 (G-SPACE): 40.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 C 12.283219 9.881377 11.007654 2 C 12.283219 9.881377 13.558784 3 C 12.283219 12.283219 15.023322 4 C 12.283219 14.685061 13.558784 5 C 12.283219 14.685061 11.007654 6 C 12.283219 12.283219 9.543116 7 H 12.283219 8.142829 9.894605 8 H 12.283219 16.423609 14.671833 9 H 12.283219 8.142829 14.671833 10 H 12.283219 16.423609 9.894605 11 O 12.283219 12.283219 17.360913 12 O 12.283219 12.283219 7.205525 **************************************************************** CPU TIME FOR WAVEFUNCTION INITIALIZATION: .95 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 11584 KBytes *** EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 40.000000 IN R-SPACE = 40.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE C 6 .165 H 4 .026 O 2 .978 (K+E1+L+N+X) TOTAL ENERGY = -66.92516607 A.U. (K) KINETIC ENERGY = 37.06082114 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -53.05726902 A.U. (S) ESELF = 57.18172459 A.U. (R) ESR = 2.58231290 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -50.36639817 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 18.22804301 A.U. (X) EXCHANGE-CORRELATION ENERGY = -18.79036304 A.U. GRADIENT CORRECTION ENERGY = -.91071207 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 3.843E-02 6.756E-03 -66.925166 0.000E+00 .33 2 1.983E-02 3.937E-03 -67.933566 -1.008E+00 .31 3 1.315E-02 1.237E-03 -68.208523 -2.750E-01 .30 4 4.888E-03 5.628E-04 -68.270131 -6.161E-02 .31 5 4.846E-03 2.693E-04 -68.287123 -1.699E-02 .31 6 2.882E-03 1.845E-04 -68.292357 -5.235E-03 .31 7 1.592E-03 1.254E-04 -68.295127 -2.770E-03 .31 8 1.001E-03 8.547E-05 -68.296597 -1.470E-03 .31 9 8.735E-04 6.923E-05 -68.297166 -5.690E-04 .31 10 4.053E-04 5.179E-05 -68.297441 -2.748E-04 .31 11 2.761E-04 3.728E-05 -68.297434 6.592E-06 .31 12 2.930E-04 3.376E-05 -68.297525 -9.054E-05 .31 13 1.547E-04 2.615E-05 -68.297506 1.879E-05 .31 14 1.489E-04 1.664E-05 -68.297541 -3.460E-05 .31 15 1.219E-04 1.762E-05 -68.297543 -2.684E-06 .31 16 8.294E-05 1.523E-05 -68.297546 -3.085E-06 .31 17 6.975E-05 9.818E-06 -68.297542 4.754E-06 .31 18 6.383E-05 7.512E-06 -68.297540 1.391E-06 .31 19 5.249E-05 6.364E-06 -68.297544 -3.872E-06 .31 20 3.064E-05 3.983E-06 -68.297543 1.451E-06 .31 21 2.195E-05 2.694E-06 -68.297544 -1.475E-06 .31 22 1.978E-05 2.315E-06 -68.297542 2.297E-06 .31 23 1.714E-05 2.256E-06 -68.297542 -4.659E-07 .31 24 1.637E-05 1.989E-06 -68.297542 7.118E-07 .31 25 1.172E-05 1.258E-06 -68.297543 -1.118E-06 .31 26 1.019E-05 8.494E-07 -68.297541 1.424E-06 .31 27 7.586E-06 9.366E-07 -68.297542 -9.994E-07 .31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 11624 KBytes *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 C 12.2832 9.8814 11.0077 .196E-05 -.925E-03 .227E-04 2 C 12.2832 9.8814 13.5588 .190E-05 -.925E-03 -.219E-05 3 C 12.2832 12.2832 15.0233 -.416E-07 .132E-05 -.677E-02 4 C 12.2832 14.6851 13.5588 -.196E-05 .925E-03 -.227E-04 5 C 12.2832 14.6851 11.0077 -.190E-05 .925E-03 .219E-05 6 C 12.2832 12.2832 9.5431 .416E-07 -.132E-05 .677E-02 7 H 12.2832 8.1428 9.8946 -.243E-06 .141E-02 .103E-02 8 H 12.2832 16.4236 14.6718 .243E-06 -.141E-02 -.103E-02 9 H 12.2832 8.1428 14.6718 -.691E-06 .141E-02 -.103E-02 10 H 12.2832 16.4236 9.8946 .691E-06 -.141E-02 .103E-02 11 O 12.2832 12.2832 17.3609 -.762E-04 -.958E-04 .304E-03 12 O 12.2832 12.2832 7.2055 .762E-04 .958E-04 -.304E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 6.09896E-06 NORM = 5.73935E-07 NUCLEAR GRADIENT: MAX. COMPONENT = 6.77011E-03 NORM = 1.72789E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 40.000000 IN R-SPACE = 40.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE C 6 .109 H 4 .031 O 2 .674 (K+E1+L+N+X) TOTAL ENERGY = -68.29754145 A.U. (K) KINETIC ENERGY = 36.62934021 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -53.46535318 A.U. (S) ESELF = 57.18172459 A.U. (R) ESR = 2.58231290 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -47.48898864 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 14.54510621 A.U. (X) EXCHANGE-CORRELATION ENERGY = -18.51764604 A.U. GRADIENT CORRECTION ENERGY = -.90014385 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS QRL 539460 QRAD 490860 QFUNC 107892 SCR 106429 PME 98680 ATWFR 59940 PSI 39366 XF 39366 YF 39366 VR 39366 ---------------------------------------------------------------- [PEAK NUMBER 101] PEAK MEMORY 1414273 = 11.3 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME QINIT 1 4.71 4.71 FFTCOM 1200 1.95 1.95 RHOV 28 1.13 1.13 NEWD 29 .85 .85 FFT-G/S 3280 .71 .71 S_INVFFT 580 .67 .67 GCENER 29 .62 .62 VDBINIT 3 .61 .61 GLOSUM 9866 .59 .59 XCENER 29 .44 .44 LOADPA 1 .39 .39 S_FWFFT 300 .34 .34 ATRHO 1 .32 .32 FWFFT 175 .29 .29 NLFORCE 28 .28 .28 INVFFT 145 .25 .25 VPSI 40 .21 .21 RHOOFR 28 .19 .19 ODIIS 28 .14 .14 RNLSM1 69 .12 .12 GORDER 1 .10 .10 NUMPW 1 .09 .09 GRADEN 29 .08 .08 PHASE 320 .07 .07 W_WFNIO 1 .06 .06 ATOMWF 1 .05 .05 FORMFV 3 .05 .05 EICALC 29 .05 .05 RINFORCE 1 .05 .05 PHFAC 1 .05 .05 ---------------------------------------------------------------- TOTAL TIME 15.48 15.48 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 16.41 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 16.40 SECONDS PROGRAM CPMD ENDED AT: Sat Jul 26 16:48:12 2003 ================================================================ = COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS = = SEND/RECEIVE 4912. BYTES 1240. = = BROADCAST 26546. BYTES 248. = = GLOBAL SUMMATION 137. BYTES 10056. = = GLOBAL MULTIPLICATION 0. BYTES 1. = = ALL TO ALL COMM 105062. BYTES 1200. = = PERFORMANCE TOTAL TIME = = SEND/RECEIVE 375.066 MB/S .016 SEC = = BROADCAST 38.419 MB/S .171 SEC = = GLOBAL SUMMATION 11.612 MB/S .593 SEC = = GLOBAL MULTIPLICATION .000 MB/S .001 SEC = = ALL TO ALL COMM 64.824 MB/S 1.945 SEC = = SYNCHRONISATION .006 SEC = ================================================================