[CP2K:3551] Re: Installing problem with tamc_run.o

[Alin Marin Elena]

Hi Teo and Iain,

I think I know what I will do. I will split it in two tests.
try to use some dftb for the tamc scheme and keep the qs only for the test of 
the wannier functions part and my cv.

I will give it a try this week.

Alin


On Sunday 23 October 2011 09:57:24 Teodoro Laino wrote:
> With my gfortran it goes through - I assume the regtest is failing because
> of execution time limit in the test. I asked Alin if he could shrink the
> regtest further: I worked on it a bit more but can't go below 120 sec on a
> dedicated usage of cpu.
> 
> Maybe Alin, you can provide something quicker based on SE or FIST.
> 
> Iain: of course if you have a crash and a more precise error please post it.
> Teo
> 
> On Oct 23, 2011, at 7:27 AM, Iain Bethune wrote:
> > On a (possibly) related note, the TAMC/regtest/dimer.inp.out regtest has
> > been failing since the TAMC code was checked in - I only spotted this
> > when running regtests against my recent checkins...  guess you already
> > know this, but it looks a bit ugly!
> > 
> > - Iain
> > 
> > --
> > 
> > Iain Bethune
> > Applications Consultant, EPCC
> > 
> > Email: ibet... at epcc.ed.ac.uk
> > Tel/Fax: +44 (0)131 650 5201/6555
> > Mob: +44 (0)7598317015
> > Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ
> > 
> > On 22 Oct 2011, at 12:50, Teodoro Laino wrote:
> >> Hi Alin
> >> 
> >> I know but compilers take lots of time to adopt the correct standard.
> >> Meanwhile we prefer to have code as much as possible compilable. That's
> >> the reason why you will find only few.. very few places (less than 5)
> >> where we use pointers with intent. Moreover, if you use that, it must be
> >> highly consistent. My experience is that gfortran is too permissive and
> >> this leads unavoidably to non-transferable code. In your case I really
> >> do not see the necessity of having the intent. That's why I've just
> >> removed that (hopefully it should be ok now).
> >> 
> >> Best,
> >> Teo
> >> 
> >> On Oct 22, 2011, at 1:34 PM, Alin Marin Elena wrote:
> >>> On Saturday 22 October 2011 12:55:35 Teodoro Laino wrote:
> >>>> OK- can you try again?
> >>>> I've totally cleaned-up the INTENT with POINTER - no idea why there
> >>>> were
> >>>> there... Teo
> >>> 
> >>> Hi Teo,
> >>> 
> >>> I am little bit puzzled... by the error... pointer arguments can have
> >>> intents as of fortran2003 standard... I do not doubt that I may have
> >>> been sloppy with using them but I am still surprised that ifort 12 and
> >>> both gfortran 4.5 and 4.6, passed the code as valid...
> >>> I will check my code and send you a patched version with intents removed
> >>> for pointers.
> >>> 
> >>> Alin
> >>> 
> >>>> On Oct 22, 2011, at 12:03 PM, joanyi Chen wrote:
> >>>>> Hi Teo,
> >>>>> 
> >>>>> Thank you!
> >>>>> 
> >>>>> The error is getting smaller!
> >>>>> 
> >>>>> Here's the error after using the new code.
> >>>>> 
> >>>>> fortcom: Error: /home/jnch/cp2k/makefiles/../src/tamc_run.F, line
> >>>>> 1035: A pointer dummy argument with the INTENT(IN) attribute shall not
> >>>>> appear as an actual argument if the associated dummy argument has the
> >>>>> INTENT(OUT) or INTENT(INOUT) attribute.   [AVERAGES]
> >>>>> 
> >>>>>   CALL
> >>>>> 
> >>>>> HMCsampler(globenv,force_env,averages,r,mc_par,simpar,moves,gmoves,rng
> >>>>> _str
> >>>>> eam_mc,output_unit,fz,zbuff,error=error)
> >>>>> ----------------------------------------^
> >>>>> compilation aborted for /home/jnch/cp2k/makefiles/../src/tamc_run.F
> >>>>> (code 1)
> >>>>> make[1]: *** [tamc_run.o] Error 1
> >>>>> 
> >>>>> Thanks for your reply!
> >>>>> 
> >>>>> Joan
> >>>>> 
> >>>>> On 10月22日, 下午4時23分, Teodoro Laino <teodor... at gmail.com> wrote:
> >>>>>> Hi Joan and Alin,
> >>>>>> 
> >>>>>> I guess there was a wild usage of INTENTs in the original source
> >>>>>> code.
> >>>>>> I've just fixed that. Can you please check if its compiling properly
> >>>>>> now?
> >>>>>> 
> >>>>>> Thanks
> >>>>>> Teo
> >>>>>> 
> >>>>>> On Oct 21, 2011, at 6:27 PM, joanyi Chen wrote:
> >>>>>>> Dear all,
> >>>>>>> 
> >>>>>>> I try to install cp2k on Linux-SUSE and encoutered some problems.
> >>>>>>> 
> >>>>>>> Here is the error during compiling.
> >>>>>>> 
> >>>>>>> fortcom: Error: /home/jnch/cp2k/makefiles/../src/tamc_run.F, line
> >>>>>>> 1036: A pointer dummy argument with the INTENT(IN) attribute shall
> >>>>>>> not
> >>>>>>> appear as an actual argument if the associated dummy argument has
> >>>>>>> the
> >>>>>>> INTENT(OUT) or INTENT(INOUT) attribute.   [AVERAGES]
> >>>>>>> 
> >>>>>>>  CALL HMCsampler
> >>>>>>> 
> >>>>>>> (globenv,force_env,averages,r,mc_par,simpar,move,gmoves,rng_stream_m
> >>>>>>> c,ou
> >>>>>>> tpu-t_unit,fz,zbuff,error=error)
> >>>>>>> -----------------------------------------^
> >>>>>>> fortcom: Error: /home/jnch/cp2k/makefiles/../src/tamc_run.F, line
> >>>>>>> 1036: This name does not have a type, and must have an explicit
> >>>>>>> type.   [MOVE]
> >>>>>>> 
> >>>>>>>  CALL HMCsampler
> >>>>>>> 
> >>>>>>> (globenv,force_env,averages,r,mc_par,simpar,move,gmoves,rng_stream_m
> >>>>>>> c,ou
> >>>>>>> tpu-t_unit,fz,zbuff,error=error)
> >>>>>>> ------------------------------------------------------------------^
> >>>>>>> fortcom: Error: /home/jnch/cp2k/makefiles/../src/tamc_run.F, line
> >>>>>>> 1036: A pointer dummy argument with the INTENT(IN) attribute shall
> >>>>>>> not
> >>>>>>> appear as an actual argument if the associated dummy argument has
> >>>>>>> the
> >>>>>>> INTENT(OUT) or INTENT(INOUT) attribute.   [GMOVES]
> >>>>>>> 
> >>>>>>>  CALL HMCsampler
> >>>>>>> 
> >>>>>>> (globenv,force_env,averages,r,mc_par,simpar,move,gmoves,rng_stream_m
> >>>>>>> c,ou
> >>>>>>> tpu-t_unit,fz,zbuff,error=error)
> >>>>>>> --------------------------------------------------------------------
> >>>>>>> ---
> >>>>>>> ^
> >>>>>>> fortcom: Error: /home/jnch/cp2k/makefiles/../src/tamc_run.F, line
> >>>>>>> 1036: A pointer dummy argument may only be argument associated with
> >>>>>>> a
> >>>>>>> pointer.   [MOVE]
> >>>>>>> 
> >>>>>>>  CALL HMCsampler
> >>>>>>> 
> >>>>>>> (globenv,force_env,averages,r,mc_par,simpar,move,gmoves,rng_stream_m
> >>>>>>> c,ou
> >>>>>>> tpu-t_unit,fz,zbuff,error=error)
> >>>>>>> ------------------------------------------------------------------^
> >>>>>>> compilation aborted for /home/jnch/cp2k/makefiles/../src/tamc_run.F
> >>>>>>> (code 1)
> >>>>>>> make[1]: *** [tamc_run.o] Error 1
> >>>>>>> 
> >>>>>>> I tried some ways to modify the tamc_run.F file, by erasing
> >>>>>>> "averages","gmoves" and "move" in the file. Obviously, I'm too naive
> >>>>>>> ：
> >>>>>>> －）
> >>>>>>> I also tried to edit the arch file by adding
> >>>>>>> tamc_run.o: tamc_run.F
> >>>>>>> 
> >>>>>>>    $(FC) -c $(FCFLAGS2) $<
> >>>>>>> 
> >>>>>>> from the information provided by intel
> >>>>>>> http://software.intel.com/en-us/articles/build-cp2k-using-intel-fort
> >>>>>>> r...
> >>>>>>> （I read the part of "Known Issues or Limitations", and assumed this
> >>>>>>> command would pass the tamc_run.F ）
> >>>>>>> Still, in vain. What else can I deal with it?
> >>>>>>> 
> >>>>>>> Thank you very much!
> >>>>>>> 
> >>>>>>> Joan
> >>>>>>> 
> >>>>>>> --
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> >>>>>>> athttp://groups.google.com/group/cp2k?hl=en.- 隱藏被引用文字 ->>
> >>>>>> 
> >>>>>> - 顯示被引用文字 -
-- 
 Without Questions there are no Answers!
 ______________________________________________________________________
  Alin Marin ELENA
  Advanced Molecular Simulation Research Laboratory
  School of Physics, University College Dublin
  ----
  Ardionsamblú Móilíneach Saotharlann Taighde
  Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath

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