*********************************************************** * 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 15:29:53 2011 On firegpu-6-4.local (available memory: 70318 MB) XYZ coordinates molecules/ole.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: 453 Total charge: 0 Total electrons: 1366 (683-alpha, 683-beta) Total orbitals: 2131 Total AO shells: 1431 (1081 S-shells; 350 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 41609.128718464315 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 = 0.41 s DFT grid points: 430799 (950 points/atom) Setting up the DFT grid... time to set the grid = 1.00 s DFT grid points: 1199139 (2647 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 5.329071e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.2776321657 -7508.1822741491 1366.0778533213 -1077.8913029627 -7508.1822741491 7.91 >>> SWITCHING TO GRID 0 <<< 2 0.8530242174 +11.1281949703 1366.0175405843 -1133.6522115171 -7497.0540791788 6.26 3 1.0570035111 +20.0873327408 1365.9752306386 -1114.5833760290 -7476.9667464380 6.21 4 0.4269664078 +160.0224936373 1365.9793122253 -1118.4779454516 -7316.9442528007 6.21 5 0.1762991435 -215.4465298397 1365.9750543931 -1112.9840333642 -7532.3907826403 6.09 6 0.2043768841 +4.2355356474 1365.9703799300 -1107.5466536575 -7528.1552469929 6.11 7 0.2762729859 +3.8026030452 1365.9784016166 -1109.0509381453 -7524.3526439477 6.13 8 0.0946059642 -10.3801065420 1365.9786066437 -1110.3932996544 -7534.7327504898 6.08 9 0.0461365853 -0.2357271090 1365.9778600098 -1110.4955152236 -7534.9684775988 5.90 10 0.0328251457 -0.0340655702 1365.9768816431 -1110.2864034846 -7535.0025431690 5.92 11 0.0073044858 -0.0451161465 1365.9768730321 -1110.2910287903 -7535.0476593155 5.97 THRESPDP set to 1.02e-04 >>> SWITCHING TO GRID 1 <<< 12 0.0065864172 -0.0222414236 1366.0489707931 -1110.3444691037 -7535.0699007391 7.84 13 0.0061878982 -0.0008972316 1366.0490428895 -1110.3910898430 -7535.0707979707 7.03 14 0.0042134145 -0.0003463971 1366.0491719907 -1110.3756174726 -7535.0711443678 6.97 15 0.0018184180 -0.0002908052 1366.0491758400 -1110.3789215464 -7535.0714351730 7.07 16 0.0030048300 -0.0000357368 1366.0491782838 -1110.3768597591 -7535.0714709098 7.07 17 0.0012463485 -0.0000558922 1366.0491817557 -1110.3720993193 -7535.0715268019 6.97 18 0.0011705060 -0.0000225289 1366.0491942329 -1110.3832079162 -7535.0715493308 7.03 19 0.0004679854 -0.0000064656 1366.0492030209 -1110.3813156435 -7535.0715557964 6.90 20 0.0002871317 -0.0000028033 1366.0491977752 -1110.3765411977 -7535.0715585996 6.89 21 0.0000489364 -0.0000007799 1366.0491964302 -1110.3786136246 -7535.0715593796 6.90 22 0.0000457912 +0.0000006281 1366.0491956989 -1110.3793579281 -7535.0715587515 6.89 23 0.0000156917 -0.0000020334 1366.0491958577 -1110.3789368613 -7535.0715607849 6.76 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7535.0715607849 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.425298, -4.759974, -2.921477} (|D| = 8.513333) DEBYE Writing out molden info Total processing time: 159.79 sec Job finished: Wed Jan 12 15:33:57 2011