[CP2K:10103] Re: Issues with CP2K 6 and linking additional libs

Alfio Lazzaro alfio.... at gmail.com
Fri Mar 23 06:40:52 UTC 2018

Hi Luiz,
so, the problem is in the DFLAGS setting in your arch file. You are setting 
it twice:

           -D__parallel -D__SCALAPACK \
           -D__ELPA=201605 \
           -D__LIBXC \

and then

DFLAGS   = -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 \
                                         -D__FFTW3 \

Just remove the second definition, put the PLUMED2 on top, and it should 
fix your problem.


Il giorno venerdì 23 marzo 2018 01:56:40 UTC+1, Luiz Fernando Lopes 
Oliveira ha scritto:
> Hello Alfio.
> Thank you for your feedback. 
> Attached is my .psmp arch file. I made some modifications to it since 
> my last post, but still, I cannot link the following libraries to it: 
> libxc, libinit, and elpa. By no means my .arch is "clean", but if you can 
> have a look at it, any thoughts would be greatly appreciated. 
> By the way, the command you suggested gave me:
>  cp2kflags: omp fftw3 parallel mpi3 scalapack plumed2
> On Monday, March 19, 2018 at 1:50:51 AM UTC-7, Alfio Lazzaro wrote:
>> Dear Luiz Fernando Lopes Oliveira,
>> could you attach the arch file you are using? In your previous email, you 
>> attached the arch file which is in CP2K, but you said that you did some 
>> changes to it (plumed)...
>> Then, you can just run the command:
>> ./cp2k.psmp --version | grep cp2kflags
>> to see which libraries are there.
>> Alfio
>> Il giorno lunedì 19 marzo 2018 08:10:20 UTC+1, Luiz Fernando Lopes 
>> Oliveira ha scritto:
>>> Yes. I used the arch file that comes by default with CP2K latest version.
>>> Of course, I updated the paths of my libs, but the arch file looks like 
>>> the one attached
>>> On Sun, Mar 18, 2018 at 11:03 PM, Yingchun Zhang <zhang... at 126.com> 
>>> wrote:
>>>>> Hi,
>>>> More information is needed. You should attach your arch file.
>>>> My understanding on your problems is you compile CP2K without errors 
>>>> but the libs were not linked to the executable .psmp file, right? 
>>>> Maybe you didn't include those libs correctly in your ARCH file. 
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