[CP2K:7675] Re: CP2K compiling on CRAYXC40 - cuda version using gnu compiler

Aman Jindal amanjin... at gmail.com
Thu Apr 14 11:38:08 CEST 2016


Yeah I did that. Now, once more I am trying to compile plumed again and
then cp2k (without this flag).
Hope it will work.
Thank you

On Thu, Apr 14, 2016 at 2:53 PM, Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> Interesting, there must something before the error you are mentioning.
> Have you make "clean" of CP2K before recompiling it with the flag?
>
> Alfio
>
> On Thursday, April 14, 2016 at 9:10:28 AM UTC+2, Aman Jindal wrote:
>>
>> Hello Alfio,
>> Thanks your valuable response. I tried compiling cp2k after removing the
>> flag "-mavx" , but I am getting the following error:
>> collect2: error: ld returned 1 exit status
>>
>> Plumed was compiled using the following commands:
>> 1) ./configure CXX=CC CC=cc F77=ftn F90=ftn  --prefix=/path/for/exe
>> --enable-mpi
>> 2) make
>> 3) make install
>>
>> Aman
>>
>>
>> On Wed, Apr 13, 2016 at 4:52 PM, Alfio Lazzaro <alfi... at gmail.com>
>> wrote:
>>
>>> Dear Aman,
>>> in your arch file I see that you are using "-mavx" flag. Could you
>>> remove it and try to recompile? Your error message says that there is
>>> something wrong with the flags used for the compilation (I assume the
>>> vector instructions), and from your last email it is seems that there is
>>> something wrong with PLUMED. Do you know how it was compiled?
>>>
>>> Alfio
>>>
>>>
>>> Il giorno mercoledì 13 aprile 2016 11:55:02 UTC+2, Aman Jindal ha
>>> scritto:
>>>>
>>>> Hello Samuel Andermatt,
>>>> I found that this error is coming only if I am compiling CP2K(version
>>>> 3.0)  with plumed (version 2.2.1). Because I compiled cp2k with and without
>>>> plumed today using CRAY-XC30-gfortran.psmp (this time without cuda) arch
>>>> file. Now without plumed, it is working fine, but with plumed it is giving
>>>> the same error (mentioned earlier).
>>>>
>>>> Do you have any idea how can I resolve this issue..
>>>>
>>>> Thank you,
>>>> Aman
>>>>
>>>> On Tue, Apr 12, 2016 at 6:36 PM, Aman Jindal <amanj... at gmail.com>
>>>> wrote:
>>>>
>>>>> Hi, I used CRAY-XC30-gfortran-cuda.psmp arch file and I have gcc-5.2.0
>>>>> version. Attached is the modified arch file.
>>>>> Thank you
>>>>> On Tuesday, April 12, 2016 at 6:21:25 PM UTC+5:30, Samuel Andermatt
>>>>> wrote:
>>>>>>
>>>>>> Which arch file did you use and which compiler version do you have?
>>>>>>
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