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Possible bug in restart file reading Date: 2015/04/27 21:14 Name: Aaron Thong   <a.thong13@ic.ac.uk> I may have found a possible bug in the reading of restart files. System.CurrrentDirectory /work/at712/Au/Transport/Au-4-TPA-C60-Au/Constrained/ yields ----------------------- Failed (1) in reading the restart file /work/at712/Au/Transport/Au-4-TPA-C60-Au/Constrained/Au-4-TPA-C60-Au_rst/Au-4-TPA-C60-Au.rst85 Failed (1) in reading the restart file /work/at712/Au/Transport/Au-4-TPA-C60-Au/Constrained/Au-4-TPA-C60-Au_rst/Au-4-TPA-C60-Au.rst86 Failed (1) in reading the restart file /work/at712/Au/Transport/Au-4-TPA-C60-Au/Constrained/Au-4-TPA-C60-Au_rst/Au-4-TPA-C60-Au.rst115 Failed (1) in reading the restart file /work/at712/Au/Transport/Au-4-TPA-C60-Au/Constrained/Au-4-TPA-C60-Au_rst/Au-4-TPA-C60-Au.rst116 ..... ------------------------- I checked the path for the files and they are all there in the restart directory. So I changed the System.CurrrentDirectory to the default ./ and pointed my shell script to run from the /work/at712/Au/Transport/Au-4-TPA-C60-Au/Constrained/. Now it reads the restart files totally fine. I'm not sure if this is an issue with the computing environment or the way my openmx (3.6.1) reads the restart files itself but thought I'd just put it out here.

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Re: Possible bug in restart file reading ( No.1 ) Date: 2015/06/04 18:11 Name: T. Ozaki Hi, Thank you for reporting the possible bug. I wonder that the problem has been fixed in Ver. 3.7 with the latest patch. I would recommend you to move on Ver. 3.7. Regards, TO

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