[Gausssum-help] EDDM problem
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From: <edu...@uv...> - 2011-03-10 18:04:27
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Hi Sir, I'm trying to do EDDM to the systems I am studying and I found your program, that seems to be very nice. However, I'm having problems when it comes to generate the .cub files from the formatted check file. I have gaussian 03 installed in my computer, and I have already checked that all paths required for the programm to work are correct, but when I launch the script eddm.bat and it starts making the cube files, it gives me the following error: Out-of-memory error in routine DecCub-RdMO <IEnd=7605000 MxCore=6290481> Use %mem=8MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e at Thu Mar 10 18:29:27 2011. Squaring mo362.cub PGFIO-F-217/formatted read/unit01/attempt to read past end of file. File name = mo362.cub formatted, sequential access record = 1 In source file rdcubh.f, at line number 30 .....and so on.... I tried to fix the problem with the memory both by creating a file Default.Rou in the Scratch directory of Gaussian where the memory was specified to be 8MW (I tried with more but the error persisted), and by changing the lines of the EDDM.bat script where the orders are given to the cubegen application by setting: cubegen 8 MO=391 .fchk .cub -2 h, but none of this changes worked. Any clue on another modification I could do to solve the problem would be more than welcome!!and sorry for the length of the message... Thank you, Edu |