*********************************************************** * 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 14:43:35 2011 On firegpu-6-3.local (available memory: 70912 MB) XYZ coordinates molecules/vali.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: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Total orbitals: 882 Total AO shells: 570 (414 S-shells; 156 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 16601.826576391410 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 = 0.31 s DFT grid points: 155257 (924 points/atom) Setting up the DFT grid... time to set the grid = 0.67 s DFT grid points: 433869 (2582 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 5.107026e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.2055628140 -3778.0632236076 600.0079701623 -415.8190477011 -3778.0632236076 4.42 >>> SWITCHING TO GRID 0 <<< 2 0.3893756420 -2.0544355857 600.0784546147 -430.8629712008 -3780.1176591933 3.90 3 0.2328915692 -8.9085527585 600.0918753494 -428.9571488232 -3789.0262119518 3.79 4 0.0878288880 -3.4807337857 600.0919855413 -425.1508061462 -3792.5069457375 3.74 5 0.0480138553 -0.1922516317 600.0899006833 -426.0640844928 -3792.6991973692 3.38 6 0.0140732501 -0.0899097162 600.0903701710 -426.4794731322 -3792.7891070854 3.24 7 0.0037852659 -0.0119475102 600.0903732635 -426.3659626363 -3792.8010545956 3.00 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 1 <<< 8 0.0007994768 +0.0286595607 600.0059816459 -426.2667405484 -3792.7723950349 5.94 9 0.0003507420 -0.0001690598 600.0060002243 -426.2705685369 -3792.7725640947 4.34 10 0.0004722486 -0.0000482223 600.0060151848 -426.2716964554 -3792.7726123170 4.32 11 0.0002193595 -0.0000350863 600.0060329506 -426.2725864167 -3792.7726474032 4.44 12 0.0000337597 -0.0000063317 600.0060323105 -426.2734374793 -3792.7726537350 4.03 13 0.0000279229 -0.0000000875 600.0060315027 -426.2736320862 -3792.7726538224 3.89 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3792.7726538224 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.346118, 2.573225, -0.948767} (|D| = 3.055107) DEBYE Writing out molden info Total processing time: 54.68 sec Job finished: Wed Jan 12 14:44:51 2011