*********************************************************** * 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 14:38:06 2011 On firegpu-6-3.local (available memory: 70926 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: 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 = 0.16 s DFT grid points: 102145 (928 points/atom) Setting up the DFT grid... time to set the grid = 0.27 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 0.3071439266 -2916.5308013676 445.9906954300 -315.9131436947 -2916.5308013676 2.74 >>> SWITCHING TO GRID 0 <<< 2 0.5224494269 -0.6302587174 445.9909049124 -326.2450701238 -2917.1610600850 2.24 3 0.4113075182 -3.1536935257 445.9790441168 -324.3726031414 -2920.3147536108 2.29 4 0.2321695461 -3.1788979403 445.9818211611 -322.7040802094 -2923.4936515510 2.24 5 0.2977056675 -0.5927216586 445.9807987362 -322.6769644197 -2924.0863732096 2.16 6 0.1280739577 -2.0586710414 445.9827359808 -322.9396235893 -2926.1450442510 2.14 7 0.0424211841 -0.1038900310 445.9818780405 -322.9431551425 -2926.2489342820 2.01 8 0.0206396080 -0.0275411071 445.9819249482 -322.8877247743 -2926.2764753891 1.97 9 0.0025028910 -0.0056184295 445.9820477672 -322.8984316397 -2926.2820938186 1.86 THRESPDP set to 4.12e-04 >>> SWITCHING TO GRID 1 <<< 10 0.0014123272 -0.0018494044 445.9929471848 -322.9076319975 -2926.2839432231 3.48 11 0.0004918235 -0.0001595815 445.9929470326 -322.9040586647 -2926.2841028045 2.68 12 0.0004335106 -0.0000228910 445.9929484683 -322.9033800667 -2926.2841256955 2.58 13 0.0002598355 -0.0000348238 445.9929554960 -322.9033696835 -2926.2841605194 2.74 14 0.0000952353 -0.0000040847 445.9929539882 -322.9022295694 -2926.2841646041 2.57 15 0.0000351967 -0.0000006481 445.9929532903 -322.9020640076 -2926.2841652522 2.51 16 0.0000414677 +0.0000000975 445.9929533187 -322.9021968974 -2926.2841651547 2.47 17 0.0000045648 -0.0000001263 445.9929533990 -322.9021591319 -2926.2841652810 2.45 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2926.2841652810 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.435428, -9.216526, 0.298369} (|D| = 9.332407) DEBYE Writing out molden info Total processing time: 43.15 sec Job finished: Wed Jan 12 14:39:13 2011