*********************************************************** * 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 14:48:46 2011 On firegpu-6-3.local (available memory: 70830 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 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: 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 = 1.59 s DFT grid points: 430799 (950 points/atom) Setting up the DFT grid... time to set the grid = 4.25 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 0.2776324364 -7508.1826554960 1366.0778379971 -1077.8912900723 -7508.1826554960 7.96 >>> SWITCHING TO GRID 0 <<< 2 0.8530123830 +11.1286086238 1366.0175283894 -1133.6522686651 -7497.0540468722 6.16 3 1.0570120081 +20.0870343625 1365.9752223431 -1114.5835228713 -7476.9670125097 6.14 4 0.4269698691 +160.0173870488 1365.9793050317 -1118.4779477329 -7316.9496254609 6.22 5 0.1763048377 -215.4412640079 1365.9750448606 -1112.9842048670 -7532.3908894687 6.06 6 0.2043896258 +4.2352350268 1365.9703706651 -1107.5466754743 -7528.1556544419 6.07 7 0.2762771073 +3.7987019001 1365.9783921193 -1109.0509646127 -7524.3569525419 6.06 8 0.0947167084 -10.3756081611 1365.9785973435 -1110.3939289828 -7534.7325607030 5.99 9 0.0459584338 -0.2363701544 1365.9778519996 -1110.4959735009 -7534.9689308573 6.03 10 0.0328630252 -0.0337581018 1365.9768720125 -1110.2864386687 -7535.0026889592 5.88 11 0.0073066689 -0.0451519925 1365.9768625273 -1110.2909704488 -7535.0478409517 5.90 THRESPDP set to 1.02e-04 >>> SWITCHING TO GRID 1 <<< 12 0.0065919806 -0.0220592608 1366.0489704773 -1110.3444926643 -7535.0699002125 9.54 13 0.0061715133 -0.0008982899 1366.0490426219 -1110.3911636529 -7535.0707985024 8.64 14 0.0042048015 -0.0003458179 1366.0491718179 -1110.3756185576 -7535.0711443203 8.68 15 0.0018203251 -0.0002899234 1366.0491756362 -1110.3789243947 -7535.0714342437 8.44 16 0.0029878759 -0.0000361252 1366.0491780702 -1110.3768527903 -7535.0714703690 8.42 17 0.0012411276 -0.0000553421 1366.0491815774 -1110.3721573736 -7535.0715257110 8.38 18 0.0011702750 -0.0000223644 1366.0491941023 -1110.3831645590 -7535.0715480755 8.35 19 0.0004663955 -0.0000063628 1366.0492029699 -1110.3813292614 -7535.0715544383 8.40 20 0.0002857698 -0.0000027486 1366.0491977368 -1110.3765615577 -7535.0715571869 8.36 21 0.0000474980 -0.0000007839 1366.0491964276 -1110.3786074544 -7535.0715579707 8.29 22 0.0000464311 +0.0000006203 1366.0491956937 -1110.3793542350 -7535.0715573505 8.18 23 0.0000152442 -0.0000020342 1366.0491958344 -1110.3789380572 -7535.0715593847 8.16 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7535.0715593847 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.425316, -4.760022, -2.921471} (|D| = 8.513371) DEBYE Writing out molden info Total processing time: 181.36 sec Job finished: Wed Jan 12 14:52:12 2011