Re: [SIESTA-L] TBtrans output

2022-03-16 Por tôpico Nick Papior
Great it got sorted out!

On Tue, 15 Mar 2022, 10:30 Neculai PLUGARU,  wrote:

>
> Dear Nick, Dear All
>
> I wish to thank you  for your great help in finding out what went wrong in
> my calculations with TBT 4.1.5, on large, spin polarized systems, (about
> 400 atoms). The tests cost me about 10 days  and lots of worries. (being an
> inexperienced SIESTA user, obviously).
>
> Well, the explanation has proven to be  the compilation of the code - as
> you pointed out in a previous reply. After a careful compilation with  the
> libraries stated in the manual:
>
> Loading Siesta/4.1.5-intel-2021a
> Loading requirement: GCCcore/10.3.0 zlib/1.2.11-GCCcore-10.3.0
> binutils/2.36.1-GCCcore-10.3.0 intel-compilers/2021.2.0
> numactl/2.0.14-GCCcore-10.3.0 UCX/1.10.0-GCCcore-10.3.0
> impi/2021.2.0-intel-compilers-2021.2.0 iimpi/2021a
> imkl/2021.2.0iimpi-2021a
> intel/2021a Szip/2.1.1-GCCcore-10.3.0 HDF5/1.10.7-iimpi-2021a OpenSSL/1.1
>
> cURL/7.76.0-GCCcore-10.3.0 netCDF/4.8.0-iimpi-2021a
> netCDF-Fortran/4.5.3-iimpi-2021a METIS/5.1.0-GCCcore-10.3.0
> ELPA/2021.05.001-intel-2021a
>
> ---
>
> the code works perfectly. The first lines of TNTrans.out are:
>
> TBtrans Version: 4.1.5
>
> Architecture  : unknown
>
> Compiler flags: mpiifort -fPIC -O2 -xHost -fp-model precise
>
> PP flags  : -DFC_HAVE_ABORT -DF2003 -DMPI -DCDF -DNCDF -DNCDF_4
> -DNCDF_PARALLEL -I/cm/shaared/apps/
> Libraries : libncdf.a libfdict.a -Wl,-Bstatic -Wl,--start-group
> -lmkl_scalapack_lp64 -lmkkl_blacs_i
> PARALLEL version
>
> NetCDF support
>
> NetCDF-4 support
>
> NetCDF-4 MPI-IO support
>
> METIS ordering support
>
>
>
> * Running on 48 nodes in parallel
>
> >> Start of run:  14-MAR-2022  15:13:47
>
>
>
>   
>
>   *  WELCOME TO TBtrans  *
>
>   
> ...
> ---
>
> and thereafter the code produces all files in the output that were
> required in the TBT input, here below is an example.
>
> I hope that other users may find the information useful.
>
> Kind regards,
> Neculai
> ---
> 48866 Mar 14 13:56 scat.TBT.CC
>158296 Mar 14 14:49 scat.TBT_DN.ADOS_Left
>158296 Mar 14 14:49 scat.TBT_DN.ADOS_Right
> 17603 Mar 14 14:49 scat.TBT_DN.AVADOS_Left
> 17603 Mar 14 14:49 scat.TBT_DN.AVADOS_Right
> 17570 Mar 14 14:49 scat.TBT_DN.AVBDOS_Left
> 17570 Mar 14 14:49 scat.TBT_DN.AVBDOS_Right
> 17579 Mar 14 14:49 scat.TBT_DN.AVBTRANS_Left
> 17579 Mar 14 14:49 scat.TBT_DN.AVBTRANS_Right
> 57601 Mar 14 14:49 scat.TBT_DN.AVCEIG_Left
> 57601 Mar 14 14:49 scat.TBT_DN.AVCEIG_Right
> 17589 Mar 14 14:49 scat.TBT_DN.AVCORR_Left
> 17589 Mar 14 14:49 scat.TBT_DN.AVCORR_Right
> 57586 Mar 14 14:49 scat.TBT_DN.AVTEIG_Left-Right
> 57586 Mar 14 14:49 scat.TBT_DN.AVTEIG_Right-Left
> 17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Left-Left
> 17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Left-Right
> 17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Right-Left
> 17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Right-Right
>158263 Mar 14 14:49 scat.TBT_DN.BDOS_Left
>158263 Mar 14 14:49 scat.TBT_DN.BDOS_Right
>158272 Mar 14 14:49 scat.TBT_DN.BTRANS_Left
>158272 Mar 14 14:49 scat.TBT_DN.BTRANS_Right
>518294 Mar 14 14:49 scat.TBT_DN.CEIG_Left
>518294 Mar 14 14:49 scat.TBT_DN.CEIG_Right
>158282 Mar 14 14:49 scat.TBT_DN.CORR_Left
>158282 Mar 14 14:49 scat.TBT_DN.CORR_Right
>  186434408061 Mar 14 14:49 scat.TBT_DN.nc
>518279 Mar 14 14:49 scat.TBT_DN.TEIG_Left-Right
>518279 Mar 14 14:49 scat.TBT_DN.TEIG_Right-Left
>158267 Mar 14 14:49 scat.TBT_DN.TRANS_Left-Left
>158267 Mar 14 14:49 scat.TBT_DN.TRANS_Left-Right
>158267 Mar 14 14:49 scat.TBT_DN.TRANS_Right-Left
>158267 Mar 14 14:49 scat.TBT_DN.TRANS_Right-Right
>   529 Mar 14 13:56 scat.TBT.KP
>158296 Mar 14 14:22 scat.TBT_UP.ADOS_Left
>158296 Mar 14 14:22 scat.TBT_UP.ADOS_Right
> 17603 Mar 14 14:22 scat.TBT_UP.AVADOS_Left
> 17603 Mar 14 14:22 scat.TBT_UP.AVADOS_Right
> 17570 Mar 14 14:22 scat.TBT_UP.AVBDOS_Left
> 17570 Mar 14 14:22 scat.TBT_UP.AVBDOS_Right
> 17579 Mar 14 14:22 scat.TBT_UP.AVBTRANS_Left
> 17579 Mar 14 14:22 scat.TBT_UP.AVBTRANS_Right
> 57601 Mar 14 14:22 scat.TBT_UP.AVCEIG_Left
> 57601 Mar 14 14:22 scat.TBT_UP.AVCEIG_Right
> 17589 Mar 14 14:22 scat.TBT_UP.AVCORR_Left
> 17589 Mar 14 14:22 scat.TBT_UP.AVCORR_Right
> 57586 Mar 14 14:22 scat.TBT_UP.AVTEIG_Left-Right
> 57586 Mar 14 14:22 scat.TBT_UP.AVTEIG_Right-Left
> 17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Left-Left
> 17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Left-Right
> 17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Right-Left
> 17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Right-Right
>

Re: [SIESTA-L] TBtrans output

2022-03-15 Por tôpico Neculai PLUGARU


Dear Nick, Dear All

I wish to thank you  for your great help in finding out what went wrong 
in my calculations with TBT 4.1.5, on large, spin polarized systems, 
(about 400 atoms). The tests cost me about 10 days  and lots of worries. 
(being an inexperienced SIESTA user, obviously).


Well, the explanation has proven to be  the compilation of the code - as 
you pointed out in a previous reply. After a careful compilation with  
the libraries stated in the manual:


Loading Siesta/4.1.5-intel-2021a
Loading requirement: GCCcore/10.3.0 zlib/1.2.11-GCCcore-10.3.0
binutils/2.36.1-GCCcore-10.3.0 intel-compilers/2021.2.0
numactl/2.0.14-GCCcore-10.3.0 UCX/1.10.0-GCCcore-10.3.0
impi/2021.2.0-intel-compilers-2021.2.0 iimpi/2021a imkl/2021.2.0iimpi-2021a
intel/2021a Szip/2.1.1-GCCcore-10.3.0 HDF5/1.10.7-iimpi-2021a OpenSSL/1.1
cURL/7.76.0-GCCcore-10.3.0 netCDF/4.8.0-iimpi-2021a
netCDF-Fortran/4.5.3-iimpi-2021a METIS/5.1.0-GCCcore-10.3.0
ELPA/2021.05.001-intel-2021a
---

the code works perfectly. The first lines of TNTrans.out are:

TBtrans Version: 4.1.5
Architecture  : unknown
Compiler flags: mpiifort -fPIC -O2 -xHost -fp-model precise
PP flags      : -DFC_HAVE_ABORT -DF2003 -DMPI -DCDF -DNCDF -DNCDF_4 
-DNCDF_PARALLEL -I/cm/shaared/apps/
Libraries     : libncdf.a libfdict.a -Wl,-Bstatic -Wl,--start-group 
-lmkl_scalapack_lp64 -lmkkl_blacs_i

PARALLEL version
NetCDF support
NetCDF-4 support
NetCDF-4 MPI-IO support
METIS ordering support

* Running on 48 nodes in parallel
>> Start of run:  14-MAR-2022  15:13:47

                          
                          *  WELCOME TO TBtrans  *
                          
...
---

and thereafter the code produces all files in the output that were 
required in the TBT input, here below is an example.


I hope that other users may find the information useful.

Kind regards,
Neculai
---
        48866 Mar 14 13:56 scat.TBT.CC 
       158296 Mar 14 14:49 scat.TBT_DN.ADOS_Left
       158296 Mar 14 14:49 scat.TBT_DN.ADOS_Right
        17603 Mar 14 14:49 scat.TBT_DN.AVADOS_Left
        17603 Mar 14 14:49 scat.TBT_DN.AVADOS_Right
        17570 Mar 14 14:49 scat.TBT_DN.AVBDOS_Left
        17570 Mar 14 14:49 scat.TBT_DN.AVBDOS_Right
        17579 Mar 14 14:49 scat.TBT_DN.AVBTRANS_Left
        17579 Mar 14 14:49 scat.TBT_DN.AVBTRANS_Right
        57601 Mar 14 14:49 scat.TBT_DN.AVCEIG_Left
        57601 Mar 14 14:49 scat.TBT_DN.AVCEIG_Right
        17589 Mar 14 14:49 scat.TBT_DN.AVCORR_Left
        17589 Mar 14 14:49 scat.TBT_DN.AVCORR_Right
        57586 Mar 14 14:49 scat.TBT_DN.AVTEIG_Left-Right
        57586 Mar 14 14:49 scat.TBT_DN.AVTEIG_Right-Left
        17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Left-Left
        17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Left-Right
        17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Right-Left
        17574 Mar 14 14:49 scat.TBT_DN.AVTRANS_Right-Right
       158263 Mar 14 14:49 scat.TBT_DN.BDOS_Left
       158263 Mar 14 14:49 scat.TBT_DN.BDOS_Right
       158272 Mar 14 14:49 scat.TBT_DN.BTRANS_Left
       158272 Mar 14 14:49 scat.TBT_DN.BTRANS_Right
       518294 Mar 14 14:49 scat.TBT_DN.CEIG_Left
       518294 Mar 14 14:49 scat.TBT_DN.CEIG_Right
       158282 Mar 14 14:49 scat.TBT_DN.CORR_Left
       158282 Mar 14 14:49 scat.TBT_DN.CORR_Right
 186434408061 Mar 14 14:49 scat.TBT_DN.nc 
       518279 Mar 14 14:49 scat.TBT_DN.TEIG_Left-Right
       518279 Mar 14 14:49 scat.TBT_DN.TEIG_Right-Left
       158267 Mar 14 14:49 scat.TBT_DN.TRANS_Left-Left
       158267 Mar 14 14:49 scat.TBT_DN.TRANS_Left-Right
       158267 Mar 14 14:49 scat.TBT_DN.TRANS_Right-Left
       158267 Mar 14 14:49 scat.TBT_DN.TRANS_Right-Right
          529 Mar 14 13:56 scat.TBT.KP 
       158296 Mar 14 14:22 scat.TBT_UP.ADOS_Left
       158296 Mar 14 14:22 scat.TBT_UP.ADOS_Right
        17603 Mar 14 14:22 scat.TBT_UP.AVADOS_Left
        17603 Mar 14 14:22 scat.TBT_UP.AVADOS_Right
        17570 Mar 14 14:22 scat.TBT_UP.AVBDOS_Left
        17570 Mar 14 14:22 scat.TBT_UP.AVBDOS_Right
        17579 Mar 14 14:22 scat.TBT_UP.AVBTRANS_Left
        17579 Mar 14 14:22 scat.TBT_UP.AVBTRANS_Right
        57601 Mar 14 14:22 scat.TBT_UP.AVCEIG_Left
        57601 Mar 14 14:22 scat.TBT_UP.AVCEIG_Right
        17589 Mar 14 14:22 scat.TBT_UP.AVCORR_Left
        17589 Mar 14 14:22 scat.TBT_UP.AVCORR_Right
        57586 Mar 14 14:22 scat.TBT_UP.AVTEIG_Left-Right
        57586 Mar 14 14:22 scat.TBT_UP.AVTEIG_Right-Left
        17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Left-Left
        17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Left-Right
        17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Right-Left
        17574 Mar 14 14:22 scat.TBT_UP.AVTRANS_Right-Right
       158263 Mar 14 14:22 scat.TBT_UP.BDOS_Left
       158263 Mar 14 14:22 scat.TBT_UP.BDOS_Right
       158272 Mar 14 14:22 scat.TBT_UP.BTRANS_Left
       158272 Mar 14 14:22 scat.TBT_UP.BTRANS_Right
       518294 Mar 14 14:22