*********************************************************** * 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 15:05:25 2011 On firegpu-6-4.local (available memory: 70409 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: DFT BLYP DFT functional: BLYP 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 = 0.14 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 0.3080121810 -2915.5111505402 445.9907013789 -389.3815285318 -2915.5111505402 1.26 >>> SWITCHING TO GRID 0 <<< 2 0.5788815527 +15.4336449478 445.9937938872 -404.2223483006 -2900.0775055924 0.84 3 0.6108488955 +56.5273638659 445.9740806266 -400.7228040884 -2843.5501417265 0.84 4 0.5272373166 -56.4348739399 445.9833044398 -402.3029842436 -2899.9850156663 0.82 5 0.4971905433 +6.4250805385 445.9719945850 -397.2469299959 -2893.5599351278 0.83 6 0.5090535087 -19.9973514664 445.9817608136 -398.3289475008 -2913.5572865943 0.84 7 0.0905317779 -11.2136717042 445.9821285200 -399.0475832471 -2924.7709582984 0.84 8 0.1899651432 +0.2001595867 445.9799591107 -397.5437118585 -2924.5707987117 0.83 9 0.0237244134 -0.6929891144 445.9816086191 -397.9683686643 -2925.2637878261 0.80 10 0.0315343630 -0.0163822496 445.9818683323 -398.2615392843 -2925.2801700757 0.78 11 0.0135748453 -0.0169272547 445.9820775571 -398.2063887166 -2925.2970973304 0.78 12 0.0046787212 -0.0026600072 445.9819827402 -398.2079792448 -2925.2997573375 0.77 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 1 <<< 13 0.0017560871 -0.0029244790 445.9929434460 -398.2138149644 -2925.3026818166 1.26 14 0.0007719483 -0.0002985293 445.9929526453 -398.2081963309 -2925.3029803459 1.20 15 0.0013203665 -0.0000586617 445.9929614009 -398.2143864593 -2925.3030390075 1.18 16 0.0008789699 -0.0000368913 445.9929688008 -398.2166997094 -2925.3030758988 1.16 17 0.0002755486 -0.0000303231 445.9929653318 -398.2145686702 -2925.3031062220 1.18 18 0.0002117055 -0.0000054915 445.9929657244 -398.2127951388 -2925.3031117135 1.14 19 0.0002203865 +0.0000003183 445.9929672623 -398.2147383619 -2925.3031113952 1.16 20 0.0000665833 -0.0000029824 445.9929673391 -398.2132166425 -2925.3031143776 1.14 21 0.0000410526 -0.0000004540 445.9929674504 -398.2138379148 -2925.3031148317 1.14 22 0.0000165013 -0.0000002490 445.9929676490 -398.2137092006 -2925.3031150807 1.12 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2925.3031150807 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.592721, -8.728180, 0.487379} (|D| = 8.885686) DEBYE Writing out molden info Total processing time: 22.86 sec Job finished: Wed Jan 12 15:07:38 2011