[CP2K:3550] Re: Installing problem with tamc_run.o

[Teodoro Laino]

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
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> 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_mc,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_mc,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_mc,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_mc,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-fortr...
>>>>>>> （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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>>> -- 
>>> 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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