*********************************************************** * TeraChem v1.4b * * Hg Version: * * Chemistry at the Speed of Graphics * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * *********************************************************** Job started Wed Jan 12 15:10:07 2011 On firegpu-6-4.local (available memory: 70411 MB) XYZ coordinates molecules/taxol.xyz Orbitals will be written to scr/orbitals.log every 1000000000 time step Spin multiplicity: 1 Using DIIS algorithm to converge WF WF convergence threshold: 3.00e-05 Maximum number of SCF iterations: 100 PRECISION: DYNAMIC X-matrix tolerance: 1.00e-04 Method: RKS DFT functional: B3LYP with VWN1 correlation DFT grid type: 1 Using dynamic DFT grids. Initial guess generated by maximum overlap ****************************************** **** SINGLE POINT ENERGY CALCULATIONS **** ****************************************** using 8 out of 8 CUDA devices Device 0, Tesla C2050, 3071MB, CC 2.0 -- THREAD 0 Device 1, Tesla C2050, 3071MB, CC 2.0 -- THREAD 1 Device 2, Tesla C2050, 3071MB, CC 2.0 -- THREAD 2 Device 3, Tesla C2050, 3071MB, CC 2.0 -- THREAD 3 Device 4, Tesla C2050, 3071MB, CC 2.0 -- THREAD 4 Device 5, Tesla C2050, 3071MB, CC 2.0 -- THREAD 5 Device 6, Tesla C2050, 3071MB, CC 2.0 -- THREAD 6 Device 7, Tesla C2050, 3071MB, CC 2.0 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9052.54 MegaWords GPU Memory Available: 383.90 MegaWords Maximum recommended basis set size: 13300 basis functions (limited by GPU memory) --------------------------------------------------------- Basis set: 6-31g Total atoms: 110 Total charge: 0 Total electrons: 446 (223-alpha, 223-beta) Total orbitals: 647 Total AO shells: 403 (281 S-shells; 122 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 9667.070617268602 a.u. 0: CUBLAS initialized 1: CUBLAS initialized 2: CUBLAS initialized 3: CUBLAS initialized 4: CUBLAS initialized 5: CUBLAS initialized 6: CUBLAS initialized 7: CUBLAS initialized Setting up the DFT grid... time to set the grid = 0.09 s DFT grid points: 102145 (928 points/atom) Setting up the DFT grid... time to set the grid = 0.12 s DFT grid points: 285865 (2598 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 3.330669e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.3071429481 -2916.5306983963 445.9907013789 -315.9131475792 -2916.5306983963 2.32 >>> SWITCHING TO GRID 0 <<< 2 0.5224250550 -0.6302335238 445.9909092941 -326.2450028942 -2917.1609319201 1.96 3 0.4113075551 -3.1538053371 445.9790476515 -324.3726235331 -2920.3147372573 1.92 4 0.2321678805 -3.1788503521 445.9818247103 -322.7040257745 -2923.4935876093 1.87 5 0.2977015731 -0.5927967632 445.9808032278 -322.6769347366 -2924.0863843725 1.86 6 0.1280716959 -2.0585942303 445.9827399383 -322.9395934124 -2926.1449786028 1.83 7 0.0424210979 -0.1038879753 445.9818811932 -322.9431190405 -2926.2488665781 1.83 8 0.0206386864 -0.0275398869 445.9819286953 -322.8876927151 -2926.2764064650 1.67 9 0.0025031582 -0.0056181005 445.9820507775 -322.8983977187 -2926.2820245655 1.61 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 1 <<< 10 0.0014127151 -0.0019201410 445.9929469367 -322.9075957895 -2926.2839447065 2.51 11 0.0004933234 -0.0001595895 445.9929468504 -322.9040438660 -2926.2841042959 2.04 12 0.0004336062 -0.0000229415 445.9929482851 -322.9033685265 -2926.2841272374 1.97 13 0.0002601180 -0.0000347822 445.9929553615 -322.9033703604 -2926.2841620196 2.10 14 0.0000952600 -0.0000040694 445.9929538688 -322.9022306226 -2926.2841660890 1.90 15 0.0000353081 -0.0000006168 445.9929531244 -322.9020636378 -2926.2841667058 1.89 16 0.0000415860 +0.0000000571 445.9929531963 -322.9021974724 -2926.2841666487 1.87 17 0.0000046204 -0.0000001060 445.9929532520 -322.9021595672 -2926.2841667548 1.84 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2926.2841667548 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.435427, -9.216525, 0.298373} (|D| = 9.332407) DEBYE Writing out molden info Total processing time: 34.05 sec Job finished: Wed Jan 12 15:12:14 2011