*********************************************************** * 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 15:07:40 2011 On firegpu-6-4.local (available memory: 70407 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 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 = 0.10 s DFT grid points: 102145 (928 points/atom) Setting up the DFT grid... time to set the grid = 0.19 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 0.3079890013 -2915.5125838348 445.9949929305 -389.3829618263 -2915.5125838348 2.01 >>> SWITCHING TO GRID 0 <<< 2 0.5789480018 +15.4341563679 445.9937361996 -404.2219808264 -2900.0784274669 0.86 3 0.6106587281 +56.5200467029 445.9739955051 -400.7223520546 -2843.5583807640 0.86 4 0.5271623303 -56.4306540035 445.9832665647 -402.3034677790 -2899.9890347675 0.82 5 0.4973516413 +6.4330425017 445.9719503354 -397.2458269656 -2893.5559922658 0.84 6 0.5010709460 -19.8606607202 445.9817452848 -398.3280463201 -2913.4166529860 0.83 7 0.0920440846 -11.3466372702 445.9821178856 -399.0512960234 -2924.7632902561 0.82 8 0.1900819447 +0.1897974331 445.9799675445 -397.5500178952 -2924.5734928230 0.81 9 0.0239059107 -0.6899476797 445.9816132671 -397.9697358596 -2925.2634405028 0.80 10 0.0313108650 -0.0168272273 445.9818685412 -398.2618756227 -2925.2802677301 0.79 11 0.0133953076 -0.0168945456 445.9820793278 -398.2057855549 -2925.2971622756 0.80 12 0.0046781322 -0.0026126754 445.9819822363 -398.2083223420 -2925.2997749510 0.78 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 2 <<< 13 0.0016472053 -0.0040975123 445.9965431588 -398.2149875649 -2925.3038724633 2.10 14 0.0008095493 -0.0002865317 445.9965449273 -398.2093716835 -2925.3041589950 2.00 15 0.0012193889 -0.0000590720 445.9965489814 -398.2154092698 -2925.3042180671 2.02 16 0.0008196732 -0.0000372405 445.9965511825 -398.2175719237 -2925.3042553076 2.00 17 0.0002355633 -0.0000300327 445.9965510097 -398.2154232318 -2925.3042853403 2.00 18 0.0002156981 -0.0000057344 445.9965508255 -398.2136488531 -2925.3042910747 1.98 19 0.0002272402 +0.0000001574 445.9965508515 -398.2156856299 -2925.3042909173 1.98 20 0.0000697332 -0.0000032675 445.9965511615 -398.2140772665 -2925.3042941848 1.98 21 0.0000436824 -0.0000004910 445.9965513446 -398.2147187256 -2925.3042946758 1.98 22 0.0000171871 -0.0000001459 445.9965513796 -398.2145861813 -2925.3042948217 1.98 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2925.3042948217 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.589484, -8.728841, 0.484164} (|D| = 8.885581) DEBYE Writing out molden info Total processing time: 32.81 sec Job finished: Wed Jan 12 15:10:06 2011