*********************************************************** * 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 14:36:02 2011 On firegpu-6-3.local (available memory: 70922 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 C1060, 4095MB, CC 1.3 -- THREAD 0 Device 1, Tesla C1060, 4095MB, CC 1.3 -- THREAD 1 Device 2, Tesla C1060, 4095MB, CC 1.3 -- THREAD 2 Device 3, Tesla C1060, 4095MB, CC 1.3 -- THREAD 3 Device 4, Tesla C1060, 4095MB, CC 1.3 -- THREAD 4 Device 5, Tesla C1060, 4095MB, CC 1.3 -- THREAD 5 Device 6, Tesla C1060, 4095MB, CC 1.3 -- THREAD 6 Device 7, Tesla C1060, 4095MB, CC 1.3 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9053.41 MegaWords GPU Memory Available: 511.98 MegaWords Maximum recommended basis set size: 15300 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 = 0.15 s DFT grid points: 102145 (928 points/atom) Setting up the DFT grid... time to set the grid = 0.28 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 0.3080131350 -2915.5112537035 445.9906954300 -389.3815237779 -2915.5112537035 1.43 >>> SWITCHING TO GRID 0 <<< 2 0.5788748003 +15.4336258852 445.9937877805 -404.2224167820 -2900.0776278183 0.92 3 0.6108197361 +56.5276971995 445.9740713647 -400.7228020496 -2843.5499306188 0.92 4 0.5272155214 -56.4356921475 445.9832995402 -402.3030487376 -2899.9856227663 0.92 5 0.4972466724 +6.4285839071 445.9719916998 -397.2468094655 -2893.5570388592 0.92 6 0.5109961566 -19.9614741119 445.9817582103 -398.3291540219 -2913.5185129711 0.93 7 0.0906546141 -11.2509246616 445.9821209560 -399.0481214431 -2924.7694376327 0.92 8 0.1900441550 +0.1982864996 445.9799582724 -397.5450538069 -2924.5711511331 0.92 9 0.0237551983 -0.6926468899 445.9816075487 -397.9687368739 -2925.2637980231 0.90 10 0.0315530517 -0.0164572134 445.9818645935 -398.2615840445 -2925.2802552365 0.85 11 0.0135218959 -0.0169309315 445.9820741071 -398.2063235767 -2925.2971861680 0.86 12 0.0047030197 -0.0026459701 445.9819786725 -398.2081053075 -2925.2998321382 0.84 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 1 <<< 13 0.0017299009 -0.0028509879 445.9929438452 -398.2138585091 -2925.3026831261 1.85 14 0.0007763029 -0.0002962137 445.9929529220 -398.2082348351 -2925.3029793398 1.72 15 0.0013145940 -0.0000585130 445.9929615429 -398.2144014231 -2925.3030378527 1.71 16 0.0008710464 -0.0000367878 445.9929689338 -398.2166940342 -2925.3030746405 1.70 17 0.0002726654 -0.0000303618 445.9929654918 -398.2145714122 -2925.3031050024 1.72 18 0.0002112949 -0.0000054972 445.9929658430 -398.2127970636 -2925.3031104995 1.72 19 0.0002206466 +0.0000003153 445.9929673977 -398.2147444670 -2925.3031101842 1.72 20 0.0000665712 -0.0000029876 445.9929674473 -398.2132147487 -2925.3031131718 1.71 21 0.0000409135 -0.0000004824 445.9929675925 -398.2138374366 -2925.3031136542 1.72 22 0.0000165659 -0.0000002158 445.9929677645 -398.2137090632 -2925.3031138700 1.68 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2925.3031138700 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.592725, -8.728192, 0.487369} (|D| = 8.885698) DEBYE Writing out molden info Total processing time: 31.80 sec Job finished: Wed Jan 12 14:36:58 2011