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 <gs...@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@computername:~/boltztrap-1.2.5/tests$ mkdir Bi2Te3-1 > username@computername:~/boltztrap-1.2.5/tests$ cd Bi2Te3-1 > username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp > ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.struct Bi2Te3-1.struct > username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp > ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.intrans Bi2Te3-1.intrans > username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$ cp > ~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.energyso Bi2Te3-1.energyso > username@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" <gs...@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 < >> sundare65w...@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 <gs...@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 >>>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> >>> >>> >> >> >
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