*********************************************************** * 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 14:42:19 2011 On firegpu-6-3.local (available memory: 70911 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 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 = 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 0.2041688235 -3776.4946727156 600.0002637211 -512.3040817314 -3776.4946727156 3.61 >>> SWITCHING TO GRID 0 <<< 2 0.7725493523 +10.5927371477 600.0798156086 -533.5360533351 -3765.9019355679 1.55 3 0.3150552733 -18.7791905876 600.0916128300 -530.8395313358 -3784.6811261554 1.52 4 0.1559376043 -5.8740742470 600.0928871101 -524.3437039775 -3790.5552004025 1.49 5 0.1062886898 -0.0793761914 600.0895712783 -524.5641864665 -3790.6345765939 1.47 6 0.0335560357 -0.5792075310 600.0904695120 -525.8377689418 -3791.2137841249 1.45 7 0.0152277835 -0.0727302707 600.0902763701 -525.7627148286 -3791.2865143956 1.41 8 0.0029292288 -0.0143881825 600.0907635103 -525.4210649443 -3791.3009025781 1.38 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 2 <<< 9 0.0044817470 +0.0375797596 600.0005228815 -525.4257980927 -3791.2633228184 5.26 10 0.0005277045 -0.0010433075 600.0005154461 -525.4464748013 -3791.2643661259 5.00 11 0.0005363792 -0.0000884188 600.0005119102 -525.4457857780 -3791.2644545448 5.01 12 0.0008504048 -0.0000350392 600.0005066931 -525.4418184828 -3791.2644895840 4.98 13 0.0003472902 -0.0000300739 600.0005058275 -525.4455232708 -3791.2645196579 4.96 14 0.0000668855 -0.0000085259 600.0005060838 -525.4472183190 -3791.2645281838 4.93 15 0.0000244158 -0.0000004298 600.0005061365 -525.4472868608 -3791.2645286136 4.93 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3791.2645286136 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.280202, 2.475361, -0.912733} (|D| = 2.932476) DEBYE Writing out molden info Total processing time: 52.13 sec Job finished: Wed Jan 12 14:43:34 2011