*********************************************************** * 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 15:12:17 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: RKS DFT functional: B3LYP with VWN1 correlation 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 = 0.09 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 0.3071235464 -2916.5318990233 445.9949929305 -315.9143482062 -2916.5318990233 3.09 >>> SWITCHING TO GRID 0 <<< 2 0.5224116466 -0.6293173061 445.9908649555 -326.2448018860 -2917.1612163295 1.91 3 0.4113187298 -3.1537358183 445.9790211111 -324.3724839519 -2920.3149521478 1.91 4 0.2321691174 -3.1786707005 445.9818121862 -322.7040170845 -2923.4936228483 1.86 5 0.2976908163 -0.5927624573 445.9807974101 -322.6769190370 -2924.0863853056 1.84 6 0.1280744317 -2.0585935814 445.9827386417 -322.9395580607 -2926.1449788870 1.79 7 0.0424172932 -0.1038872327 445.9818808208 -322.9431195343 -2926.2488661197 1.70 8 0.0206386422 -0.0275422049 445.9819286768 -322.8876932079 -2926.2764083246 1.67 9 0.0025029245 -0.0056186197 445.9820516472 -322.8983987427 -2926.2820269442 1.56 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 2 <<< 10 0.0014042653 -0.0028962361 445.9965922320 -322.9085758813 -2926.2849231804 3.32 11 0.0004903502 -0.0001623462 445.9965936855 -322.9049737513 -2926.2850855266 2.84 12 0.0004351130 -0.0000234473 445.9965941159 -322.9042705471 -2926.2851089739 2.80 13 0.0002597586 -0.0000370523 445.9965967405 -322.9041543413 -2926.2851460262 2.83 14 0.0000975156 -0.0000039454 445.9965963949 -322.9029915739 -2926.2851499716 2.73 15 0.0000343297 -0.0000005274 445.9965963127 -322.9028415452 -2926.2851504990 2.71 16 0.0000412905 +0.0000000497 445.9965964532 -322.9029732773 -2926.2851504493 2.66 17 0.0000043737 -0.0000000977 445.9965963815 -322.9029334660 -2926.2851505470 2.70 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2926.2851505470 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.433173, -9.217231, 0.295629} (|D| = 9.332670) DEBYE Writing out molden info Total processing time: 41.08 sec Job finished: Wed Jan 12 15:14:29 2011