*********************************************************** * 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 15:16:37 2011 On firegpu-6-4.local (available memory: 70397 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 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 = 0.11 s DFT grid points: 155257 (924 points/atom) Setting up the DFT grid... time to set the grid = 0.20 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 0.2041773652 -3776.4969169316 600.0079778943 -512.3063631487 -3776.4969169316 2.10 >>> SWITCHING TO GRID 0 <<< 2 0.7727719127 +10.5941049101 600.0798587759 -533.5347210762 -3765.9028120214 1.45 3 0.3150228473 -18.7786961971 600.0916505197 -530.8390742158 -3784.6815082185 1.45 4 0.1559143415 -5.8737185881 600.0929025417 -524.3436712925 -3790.5552268065 1.42 5 0.1062660130 -0.0793386388 600.0895758452 -524.5642375417 -3790.6345654453 1.42 6 0.0335442736 -0.5792412294 600.0904754900 -525.8377802975 -3791.2138066748 1.40 7 0.0152297643 -0.0727333310 600.0902819232 -525.7626991977 -3791.2865400058 1.37 8 0.0029299184 -0.0143842372 600.0907683499 -525.4210574238 -3791.3009242431 1.36 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 1 <<< 9 0.0044716266 +0.0359894205 600.0059169487 -525.4273911750 -3791.2649348226 2.20 10 0.0005626131 -0.0010460086 600.0059390437 -525.4478577557 -3791.2659808312 2.03 11 0.0005392495 -0.0000890483 600.0059504254 -525.4470650882 -3791.2660698795 2.01 12 0.0008556102 -0.0000365744 600.0059812462 -525.4429091088 -3791.2661064539 2.01 13 0.0003460130 -0.0000307675 600.0059857567 -525.4466189017 -3791.2661372213 2.02 14 0.0000664240 -0.0000083793 600.0059812309 -525.4483311794 -3791.2661456007 1.99 15 0.0000246806 -0.0000003617 600.0059805267 -525.4484036821 -3791.2661459624 1.96 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3791.2661459624 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.279799, 2.477644, -0.912111} (|D| = 2.934033) DEBYE Writing out molden info Total processing time: 27.89 sec Job finished: Wed Jan 12 15:18:59 2011