*********************************************************** * 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 14:41:20 2011 On firegpu-6-3.local (available memory: 70909 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: 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 = 0.29 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 0.2041777615 -3776.4969477828 600.0079701623 -512.3063567987 -3776.4969477828 2.25 >>> SWITCHING TO GRID 0 <<< 2 0.7728304020 +10.5933360816 600.0798534115 -533.5347177053 -3765.9036117012 1.49 3 0.3150232100 -18.7778131782 600.0916476576 -530.8389659520 -3784.6814248794 1.50 4 0.1559059513 -5.8737672111 600.0928988904 -524.3436954279 -3790.5551920905 1.49 5 0.1062542992 -0.0793580251 600.0895719442 -524.5642025588 -3790.6345501155 1.48 6 0.0335376463 -0.5792302682 600.0904694940 -525.8378045502 -3791.2137803838 1.46 7 0.0152283470 -0.0727269457 600.0902758550 -525.7627014502 -3791.2865073294 1.42 8 0.0029297805 -0.0143858460 600.0907634187 -525.4210613308 -3791.3008931754 1.42 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 1 <<< 9 0.0044729037 +0.0359598787 600.0059168459 -525.4274044476 -3791.2649332968 3.11 10 0.0005630093 -0.0010462007 600.0059390380 -525.4478529137 -3791.2659794974 2.84 11 0.0005401852 -0.0000890283 600.0059504479 -525.4470592068 -3791.2660685258 2.80 12 0.0008568098 -0.0000366069 600.0059813531 -525.4429050380 -3791.2661051326 2.81 13 0.0003462027 -0.0000308612 600.0059859186 -525.4466172315 -3791.2661359938 2.79 14 0.0000664663 -0.0000084056 600.0059813950 -525.4483310938 -3791.2661443994 2.80 15 0.0000247603 -0.0000003499 600.0059806857 -525.4484035390 -3791.2661447493 2.77 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3791.2661447493 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.279821, 2.477649, -0.912103} (|D| = 2.934044) DEBYE Writing out molden info Total processing time: 35.79 sec Job finished: Wed Jan 12 14:42:17 2011