*********************************************************** * 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 14:39:15 2011 On firegpu-6-3.local (available memory: 70921 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 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 = 0.53 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 0.3071245242 -2916.5320017062 445.9949865415 -315.9143440333 -2916.5320017062 3.65 >>> SWITCHING TO GRID 0 <<< 2 0.5224359679 -0.6293352020 445.9908612595 -326.2448694856 -2917.1613369082 2.19 3 0.4113186373 -3.1536331589 445.9790179686 -324.3724639327 -2920.3149700670 2.23 4 0.2321707473 -3.1787154483 445.9818086038 -322.7040713166 -2923.4936855154 2.16 5 0.2976949693 -0.5926880354 445.9807930792 -322.6769494516 -2924.0863735508 2.12 6 0.1280764420 -2.0586707845 445.9827344471 -322.9395891069 -2926.1450443352 2.07 7 0.0424174842 -0.1038886613 445.9818768714 -322.9431558130 -2926.2489329965 2.00 8 0.0206395435 -0.0275440654 445.9819249846 -322.8877257467 -2926.2764770619 1.92 9 0.0025026500 -0.0056181051 445.9820476115 -322.8984323247 -2926.2820951670 1.79 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 2 <<< 10 0.0014037826 -0.0028264732 445.9965925712 -322.9086122899 -2926.2849216401 4.87 11 0.0004891198 -0.0001623786 445.9965939484 -322.9049885569 -2926.2850840188 4.03 12 0.0004349081 -0.0000233740 445.9965943458 -322.9042819187 -2926.2851073927 3.96 13 0.0002594829 -0.0000370440 445.9965968630 -322.9041535483 -2926.2851444368 4.05 14 0.0000975191 -0.0000039442 445.9965965573 -322.9029907022 -2926.2851483810 3.96 15 0.0000342246 -0.0000005102 445.9965964472 -322.9028418710 -2926.2851488912 3.88 16 0.0000411785 +0.0000000453 445.9965966241 -322.9029726776 -2926.2851488458 3.81 17 0.0000043218 -0.0000001065 445.9965965641 -322.9029330415 -2926.2851489523 3.80 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2926.2851489523 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.433176, -9.217232, 0.295624} (|D| = 9.332671) DEBYE Writing out molden info Total processing time: 53.84 sec Job finished: Wed Jan 12 14:40:30 2011