Re: [Wien] mpi compilation problem

2016-12-27 Thread César 
Hi,

Thank you in advance. 

I will check your solución as soon as i could but I am pretty sure it will be 
fine. 

Seems like the new mkl does not installs cluster libs under a non-commertial 
license. 

For now, I ve got no errors during the compilation by using the static 
libscalapak.a from netlib scalapac (2.0.2) and called from the same directory 
as the old mkl scalapack. But, I m affraid this lib is not as highly optimized 
as the mkl one . 




Enviado desde mi iPhone

> El 27 dic 2016, a las 15:17, Peter Blaha  
> escribió:
> 
> The attached hmsec.F for lapwso contains the old and new Scalapack routines.
> 
> Add -Dold_scalapack to the parallel compiler options.
> 
> Please note: There are cases, where the old Scalapack diagonalization fails.
> 
> 
> 
>> On 12/23/2016 03:47 PM, cesar wrote:
>> Hi,
>> 
>> I'm having a problem to get WIEN2k_16 installed.
>> 
>> I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC
>> and ELPA will not be included for now).
>> 
>> The problem seems related with mpi versions for lapw1 and lapwso :
>> 
>> seclr4.o: In function `seclr4_':
>> seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_'
>> seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_'
>> make[1]: *** [lapw1_mpi] Error 1
>> make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1'
>> make: *** [rp] Error 2
>> 
>> 
>> hmsec.o: In function `hmsec_':
>> hmsec.F:(.text+0x332c): undefined reference to `pzheevr_'
>> hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_'
>> make[1]: *** [lapwso_mpi] Error 1
>> make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso'
>> make: *** [para] Error 2
>> 
>> 
>> I'm using the old : openmpi 1.6 and composerxe-2011.2.137.
>> 
>> For now, I don't like so much to the idea of updating ...
>> Are there any other  way to get the wien2k 16 ?
>> 
>> Thanks in advance.
>> César
>> ___
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> 
> -- 
> 
>  P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> 
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Re: [Wien] mpi compilation problem

2016-12-27 Thread Peter Blaha 

The attached hmsec.F for lapwso contains the old and new Scalapack routines.

Add -Dold_scalapack to the parallel compiler options.

Please note: There are cases, where the old Scalapack diagonalization fails.



On 12/23/2016 03:47 PM, cesar wrote:

Hi,

I'm having a problem to get WIEN2k_16 installed.

I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC
and ELPA will not be included for now).

The problem seems related with mpi versions for lapw1 and lapwso :

seclr4.o: In function `seclr4_':
seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_'
seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_'
make[1]: *** [lapw1_mpi] Error 1
make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1'
make: *** [rp] Error 2


hmsec.o: In function `hmsec_':
hmsec.F:(.text+0x332c): undefined reference to `pzheevr_'
hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_'
make[1]: *** [lapwso_mpi] Error 1
make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso'
make: *** [para] Error 2


I'm using the old : openmpi 1.6 and composerxe-2011.2.137.

For now, I don't like so much to the idea of updating ...
Are there any other  way to get the wien2k 16 ?

Thanks in advance.
César
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--


hmsec.F.gz
Description: GNU Zip compressed data
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Re: [Wien] mpi compilation problem

2016-12-23 Thread Ruh Thomas 
Hi, 

this should be due to your (old) ScaLAPACK version not having those routines 
included. You can try to add the switch " -Dold_scalapack " (no quoation marks) 
to your compiler options - that should compile lapw1_mpi with pdsyevx instead 
of the newer algorithm. However, at the moment there is no way to circumvent 
the pzheevr routine in lapwso.

All the best
Thomas Ruh

Von: Wien  im Auftrag von cesar 

Gesendet: Freitag, 23. Dezember 2016 15:47
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] mpi compilation problem

Hi,

I'm having a problem to get WIEN2k_16 installed.

I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC
and ELPA will not be included for now).

The problem seems related with mpi versions for lapw1 and lapwso :

seclr4.o: In function `seclr4_':
seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_'
seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_'
make[1]: *** [lapw1_mpi] Error 1
make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1'
make: *** [rp] Error 2


hmsec.o: In function `hmsec_':
hmsec.F:(.text+0x332c): undefined reference to `pzheevr_'
hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_'
make[1]: *** [lapwso_mpi] Error 1
make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso'
make: *** [para] Error 2


I'm using the old : openmpi 1.6 and composerxe-2011.2.137.

For now, I don't like so much to the idea of updating ...
Are there any other  way to get the wien2k 16 ?

Thanks in advance.
César
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