[gpaw-users] Installation question. Lapack and scalapack.

[Aleksei]

Hello Gaël,

    Thank you for your reply.

>> /home/aleksei/anaconda3/compiler_compat/ld:
>> /home/aleksei/Programs/scalapack/lib/../lib/liblapack.a(zlarf.o):
>> relocation R_X86_64_32 against `.rodata' can not be used when making
>> a
>> shared object; recompile with -fPIC
>> /home/aleksei/anaconda3/compiler_compat/ld: final link failed:
>> Nonrepresentable section on output
>> collect2: error: ld returned 1 exit status
>> error: command 'gcc' failed with exit status 1
>>
>> Has anybody seen these errors and do you know solution around this?
> Did you try to... recompile with -fPIC? :)

:)

I am so bad at this that I did not realize that I had to add -fPIC to extra_compile_args, right?

As you suggested before, I installed intel mkl library. Then I found in gpaw archive customize.py file and changed it a bit (see attached) with intel compiler and gpaw was installed without any errors. Also I use now intel distribution of python,  even just 'python gpaw_script.py' uses 4 cores and calculations are much more faster. But, for some reason it seems that scalapck is not used. At least gpaw -info shows it. Also, when I type 'gpaw-python $(which gpaw) info' I get this error:

Could not find platform independent libraries <prefix>
Could not find platform dependent libraries <exec_prefix>
Consider setting $PYTHONHOME to <prefix>[:<exec_prefix>]
Fatal Python error: Py_Initialize: Unable to get the locale encoding
ModuleNotFoundError: No module named 'encodings'

Current thread 0x00007f91d4861700 (most recent call first):
Aborted (core dumped)

Seems that I need to set PYHTONHOME like this

     export PYTHONHOME="/home/aleksei/anaconda3/envs/idp:$PYTHONHOME"

but while this error is fixed I obtain another:

File "/home/aleksei/anaconda3/envs/idp/lib/python3.6/struct.py", line 13, in <module>
     from _struct import *
ModuleNotFoundError: No module named '_struct'


So, I am trying to fix it but always obtain one or another error and can not run gpaw-python.

Have you seen similar issues?


Best wishes,
Aleksei


  

> Best regards,
> Gaël
>
>
>> Thanks for help and your time!
>>
>> Best wishes,
>>
>> Aleksei
>>
>>
>>
>>
>>
>>
>>
>>
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