*********************************************************** * 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 15:19:01 2011 On firegpu-6-4.local (available memory: 70400 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: 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: 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 = 0.12 s DFT grid points: 155257 (924 points/atom) Setting up the DFT grid... time to set the grid = 0.40 s DFT grid points: 979873 (5832 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 2 <<< 1 0.2041684226 -3776.4946422263 600.0002718964 -512.3040884435 -3776.4946422263 3.21 >>> SWITCHING TO GRID 0 <<< 2 0.7724899988 +10.5935423111 600.0798216588 -533.5360564275 -3765.9010999152 1.41 3 0.3150549574 -18.7800937085 600.0916175711 -530.8396394038 -3784.6811936237 1.41 4 0.1559459380 -5.8740293718 600.0928915575 -524.3436804617 -3790.5552229955 1.38 5 0.1063004076 -0.0793538126 600.0895761709 -524.5642211114 -3790.6345768081 1.36 6 0.0335623776 -0.5792158661 600.0904740027 -525.8377425963 -3791.2137926742 1.35 7 0.0152290844 -0.0727352881 600.0902806703 -525.7627100688 -3791.2865279623 1.34 8 0.0029293529 -0.0143878929 600.0907684597 -525.4210600934 -3791.3009158551 1.29 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 2 <<< 9 0.0044804064 +0.0375913593 600.0005227053 -525.4257839854 -3791.2633244958 3.42 10 0.0005272691 -0.0010431196 600.0005152663 -525.4464789632 -3791.2643676154 3.24 11 0.0005354137 -0.0000884454 600.0005117604 -525.4457912836 -3791.2644560609 3.24 12 0.0008491911 -0.0000350502 600.0005065706 -525.4418229694 -3791.2644911110 3.25 13 0.0003471457 -0.0000299787 600.0005056980 -525.4455253319 -3791.2645210897 3.23 14 0.0000668447 -0.0000084968 600.0005059579 -525.4472185486 -3791.2645295865 3.22 15 0.0000243379 -0.0000003900 600.0005060009 -525.4472870915 -3791.2645299766 3.18 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3791.2645299766 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.280180, 2.475357, -0.912742} (|D| = 2.932465) DEBYE Writing out molden info Total processing time: 37.32 sec Job finished: Wed Jan 12 15:21:27 2011