*********************************************************** * 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 14:36:59 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: 2 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 = 0.54 s DFT grid points: 646344 (5875 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 2 <<< 1 0.3079899902 -2915.5126866453 445.9949865415 -389.3829567198 -2915.5126866453 2.38 >>> SWITCHING TO GRID 0 <<< 2 0.5789413498 +15.4341439843 445.9937313858 -404.2220505685 -2900.0785426611 0.93 3 0.6106296871 +56.5203707932 445.9739859951 -400.7223565762 -2843.5581718679 0.91 4 0.5271404760 -56.4314754354 445.9832616327 -402.3035289075 -2899.9896473034 0.92 5 0.4974054672 +6.4363980297 445.9719474883 -397.2457030347 -2893.5532492737 0.90 6 0.5030706804 -19.8298885128 445.9817442081 -398.3282576546 -2913.3831377865 0.93 7 0.0921435994 -11.3787887708 445.9821110395 -399.0516679568 -2924.7619265573 0.91 8 0.1901199466 +0.1879964282 445.9799671336 -397.5513477196 -2924.5739301291 0.90 9 0.0239310688 -0.6895237736 445.9816112837 -397.9700923909 -2925.2634539027 0.88 10 0.0313143346 -0.0168939901 445.9818640848 -398.2619303901 -2925.2803478928 0.86 11 0.0133541402 -0.0168957217 445.9820746178 -398.2057471571 -2925.2972436145 0.86 12 0.0046886062 -0.0026053230 445.9819794393 -398.2084261377 -2925.2998489375 0.84 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 2 <<< 13 0.0016461663 -0.0040244585 445.9965434998 -398.2150201878 -2925.3038733961 3.26 14 0.0008144766 -0.0002843786 445.9965451199 -398.2094024270 -2925.3041577746 3.11 15 0.0012069555 -0.0000590186 445.9965491411 -398.2154251707 -2925.3042167933 3.11 16 0.0008090759 -0.0000371467 445.9965513553 -398.2175719187 -2925.3042539400 3.13 17 0.0002374713 -0.0000299827 445.9965511659 -398.2154237902 -2925.3042839227 3.09 18 0.0002148982 -0.0000057006 445.9965509566 -398.2136519865 -2925.3042896233 3.09 19 0.0002273831 +0.0000001098 445.9965510205 -398.2156879350 -2925.3042895135 3.07 20 0.0000696526 -0.0000032571 445.9965512967 -398.2140757269 -2925.3042927707 3.06 21 0.0000438149 -0.0000004977 445.9965514857 -398.2147183006 -2925.3042932683 3.09 22 0.0000172149 -0.0000001456 445.9965515322 -398.2145858352 -2925.3042934139 3.07 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2925.3042934139 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.589488, -8.728850, 0.484156} (|D| = 8.885590) DEBYE Writing out molden info Total processing time: 44.66 sec Job finished: Wed Jan 12 14:38:06 2011