*********************************************************** * 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 14:44:51 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: 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: 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 = 0.30 s DFT grid points: 155257 (924 points/atom) Setting up the DFT grid... time to set the grid = 1.40 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 0.2055545043 -3778.0613485897 600.0002637211 -415.8171726832 -3778.0613485897 5.87 >>> SWITCHING TO GRID 0 <<< 2 0.3893201197 -2.0557745027 600.0784258298 -430.8637830632 -3780.1171230925 3.90 3 0.2328929852 -8.9089943283 600.0918520998 -428.9573453158 -3789.0261174207 3.89 4 0.0878318387 -3.4808343647 600.0919784168 -425.1507857893 -3792.5069517855 3.73 5 0.0480197547 -0.1922587823 600.0899005111 -426.0640820180 -3792.6992105678 3.50 6 0.0140796992 -0.0898901422 600.0903700935 -426.4794664527 -3792.7891007100 3.30 7 0.0037866129 -0.0119474246 600.0903729360 -426.3659627941 -3792.8010481346 3.06 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 2 <<< 8 0.0008133487 +0.0299739260 600.0005065194 -426.2654221984 -3792.7710742086 8.29 9 0.0003929109 -0.0001674648 600.0005032385 -426.2694456277 -3792.7712416733 6.58 10 0.0004692891 -0.0000467325 600.0004996564 -426.2706580358 -3792.7712884058 6.53 11 0.0002138394 -0.0000344291 600.0004965277 -426.2716370158 -3792.7713228349 6.58 12 0.0000329724 -0.0000062305 600.0004969320 -426.2724812501 -3792.7713290653 6.29 13 0.0000275189 -0.0000001810 600.0004970560 -426.2726703766 -3792.7713292463 6.15 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3792.7713292463 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.347483, 2.571058, -0.948783} (|D| = 3.053889) DEBYE Writing out molden info Total processing time: 70.61 sec Job finished: Wed Jan 12 14:46:25 2011