[Wien] Boltztrap -so running indefinitely

Sun Feb 8 08:43:32 CET 2015

Thank you Gavin

I recompiled Boltztrap with ifort and the -so option has started working.

I am not sure why I installed it in the first place with gfortran. May be
thats the default for Boltztrap and I did not modify the makefile.

But thank you for realizing this. It is working fine now.

Regards

On Sat, Feb 7, 2015 at 9:28 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  Dear Sundareswari,
>
> Ok, I see now at the bottom of the screenshot you sent me that you are
> using the correct command.
>
> When I run the Bi2Te3 test on my system, I have the following:
>
> username at computername:~/boltztrap-1.2.5/tests$ mkdir Bi2Te3-1
> username at computername:~/boltztrap-1.2.5/tests$ cd Bi2Te3-1
> username at computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp
> ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.struct Bi2Te3-1.struct
> username at computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp
> ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.intrans Bi2Te3-1.intrans
> username at computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp
> ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.energyso Bi2Te3-1.energyso
> username at computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$
> ~/boltztrap-1.2.5/src/x_trans BoltzTraP -so
>  ================ BoltzTraP vs 1.2.5 =============
>  Bi2Te3-1
>
>   XXXXXXXX
>   0.840506632006610      -0.121577986583840       5.000000000000000E-004
> npoints
>         1925
> 864.6u 1.4s *14:28.44* 99.7% 0+0k 208+39008io 1pf+0w
>
> On my system, the Bi2Te3 test completes in about *14 min and 28 sec*.
>
> In your screenshot, I see that you have:
>
>  ================ BoltzTraP vs 1.2.5 =============
>
> However, I don't see it printing in the terminal:
>
>  Bi2Te3
>
>   XXXXXXXX
>
> or in my run above, I have instead:
>
>  Bi2Te3-1
>
>   XXXXXXXX
>
> These lines are produced by the BoltzTraP executable file.  So it seems
> that your BoltzTraP executable might not be good (i.e., it may have a
> runtime problem even though it compiled without errors).  I have compiled
> BoltzTraP with the same ifort compiler settings that I used for WIEN2k.  In
> your screenshot, it looks like you might have used gfortran instead of
> ifort to compile BoltzTraP.  So you probably have to adjust compiler
> settings or try a different compiler to get it to work.
>
> Kind Regards,
>
> Gavin
>
>
> On 2/6/2015 11:27 PM, Murugan Sundareswari wrote:
>
> Dear Gavin
>
> Sorry that while copy pasting the command I missed p -so, which I manually
> typed, hence it shows in lower case. I sent you a screen shot of the
> boltztrap working but not coming to an end.
>
> The trace file does get filled with data upto 9874 line after which it is
> getting stuck...
>
> Please advise.
> Regards
>  On Feb 7, 2015 10:56 AM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:
>
>>  I think the problem is because you have the error:
>>
>> command BoltzTrap does not exist
>>
>> It looks like it might because you have a lower case 'p' instead of a
>> capital 'P' in BoltzTraP when executing x_trans.
>>
>> On 2/6/2015 10:02 PM, Murugan Sundareswari wrote:
>>
>>  Dear Mr Gavin
>>
>>
>>  I am attaching the screenshot of my running BoltzTraP. case.trace file
>> has 9874 lines of data....
>>
>>  Regards
>>
>> On Sat, Feb 7, 2015 at 10:17 AM, Murugan Sundareswari <
>> sundare65wien at gmail.com> wrote:
>>
>>>    Thanks Gavin for the suggestion.
>>>
>>>  I tried to run BoltzTraP for Bi2Te3 (provided in tests folder of
>>> BoltzTrap). The same issue as explained earlier happened. So I am attaching
>>> the details in some files.
>>>
>>>  BoltzTraP.def says:
>>> 5,'Bi2Te3.intrans',      'old',    'formatted',0
>>> 6,'Bi2Te3.outputtrans',      'unknown',    'formatted',0
>>> 20,'Bi2Te3.struct',         'old',    'formatted',0
>>> 10,'Bi2Te3.energyso',         'old',    'formatted',0
>>> -1,'Bi2Te3', 'old','formatted',0
>>>
>>>  Bi2Te3.outputtrans just has one line:
>>>  Bi2Te3
>>> XXXXXXXX
>>>
>>>  Nothing more....
>>>
>>>  Please advice.
>>>
>>>
>>> On Sat, Feb 7, 2015 at 12:24 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>>>
>>>> Probably, there is not enough information given to help.  If you
>>>> provide the contents of the case.outputtrans, then maybe someone can help
>>>> as it might give us clues like tell us what inputs are being used and in
>>>> which step in the calculation that it might be stuck.
>>>>
>>>>
>>>> On 2/6/2015 10:18 AM, Murugan Sundareswari wrote:
>>>>
>>>>> Dear All,
>>>>>
>>>>> We were working on BoltzTrap. We were able to get the output file in
>>>>> less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors
>>>>> but it seems to be running indefinitely.
>>>>>
>>>>> What did we observe.
>>>>>
>>>>> 1. Output trans file is created. There are values in the file
>>>>> 2. Even after an hour or two BoltzTrap -so does not end its execution
>>>>> 3. We either stop execution or close the terminal.
>>>>>
>>>>> Could some one help me understand the issue?
>>>>> Am I missing something?
>>>>>
>>>>> Regards
>>>>> Sundareswari
>>>>>
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>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>>
>>>
>>>
>>
>>
>
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