Re: [SIESTA-L] [***Posible SPAM***]2

[Farzaneh Farzadi]

Dear Nick

I tried the new.gnubands...
but it did not work!

"STOP Dimensions in gnubands too small"


On Mon, Mar 21, 2016 at 1:13 PM, Nick Papior  wrote:

> Try the new.gnubands executable instead.
>
> --
>
> Kind regards Nick Papior
> On 21 Mar 2016 06:11, "Farzaneh Farzadi"  wrote:
>
>> Dear users
>>
>>  I want to plot the bandstructure of siesta results with the following
>> command:
>>
>> "gfortran -o gnubands.x gnubands.f
>> ./gnubands.x < systemlabel.bands > systemlabels.bands.gnuplot.dat
>> xmgrace -nxy systemlabels.bands.gnuplot.dat"
>>
>> unfortunately, the systemlabels.bands.gnnuplot.dat is empty and a screen
>> appears indicating the following text:
>>
>> "STOP Dimensions in gnubands too small"
>>
>> Please kindly help me solve this problem.
>> Regards
>>
>>

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[Nick Papior]

You are most probably linking to an erroneous MKL library.
PZUNMTR is a scalapack routine.
I cannot check your executable.

You may try to compile without static-intel. However, you need to
check that your linking is done correctly in order to assert correct
libraries.
Also, check that your mpirun/mpiexec is the one you expect it to be.

2016-03-21 17:51 GMT+01:00 remi marchal :
> Dear Nick,
>
> After new compilation, I still have some error that I cannot understand (see
> attached log and arch.make)
>
> Regards
>
> Rémi
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 21 mars 2016 à 16:35, Nick Papior  a écrit :
>
> Ah, now I know.
>
> Intel has changed linker options in the 2016 version...
> You should not link to mkl_blacs_lp64.
> Change your arch.make
> to these flags:
> BLAS_LIBS=-lmkl_blas95_lp64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
> LAPACK_LIBS=-lmkl_lapack95_lp64
> BLACS_LIBS=-lmkl_blacs_intelmpi_lp64
> SCALAPACK_LIBS= -lmkl_scalapack_lp64
>
> Then you should get correct blacs library.
>
> 2016-03-21 16:27 GMT+01:00 remi marchal :
>
> Dear Nick,
>
> I have recompiled the whole staff and still have somme troubles (attached
> logfile and arch.make)
>
> Regards
>
> Rémi
>
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 21 mars 2016 à 14:22, Nick Papior  a écrit :
>
> Try first without the traceback (try use empty FFLAGS)
> And then use the MKL lapack/blas libraries...
>
> So something like this:
> BLAS_LIBS=-lmkl_blas95_lp64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
> LAPACK_LIBS=-lmkl_lapack95_lp64
> # I can't recall how Intel has changed the libraries in this version
> # (it is really annoying that linker flags change so often using intel :( )
> BLACS_LIBS=-lmkl_blacs_lp64 -lmkl_blacs_intelmpi_lp64
> SCALAPACK_LIBS= -lmkl_scalapack_lp64
>
> 2016-03-21 9:48 GMT+01:00 remi marchal :
>
> Dear Nick
>
> Sorry.
>
> My arch.make is attached
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 21 mars 2016 à 09:42, Nick Papior  a écrit :
>
> Please always include changed arch.make file...
>
> --
>
> Kind regards Nick Papior
>
> On 21 Mar 2016 09:30, "remi marchal"  wrote:
>
>
> Dear Nick,
>
> I made the changes and recompile siesta and still have some trouble.
>
> Enclosed the log file.
>
> Kind regards
>
> Rémi
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 18 mars 2016 à 23:34, Nick Papior  a écrit :
>
> Your arch.make file is using the dc_lapack routines which it shouldn't.
>
> Change
> COMP_LIBS=dc_lapack.a
> to
> COMP_LIBS=
>
> recompile and try again.
>
> 2016-03-16 19:02 GMT+01:00 remi marchal :
>
> Sorry,
>
> Here is the logfile
>
> Thanks
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 16 mars 2016 à 17:54, Nick Papior  a écrit :
>
> There are no log files.
> You have only added fdf and pseudo's?
>
> 2016-03-16 17:46 GMT+01:00 remi marchal :
>
> Dears Siesta experts,
>
> I am new in the community and compiled successfully the siesta trunk
> version
> with mpiifort and mkl on my debian8 OS (ifort version 2016).
>
> However, when running one of my colleague example, the job stops with
> forrtl: severe (408) error.
>
> You will find attached the arch.make I used such as the fdf and log files.
>
> Does anyone encounter such troubles.
>
> Thanks in adavance
>
> 

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[Nick Papior]

Ah, now I know.

Intel has changed linker options in the 2016 version...
You should not link to mkl_blacs_lp64.
Change your arch.make
to these flags:
BLAS_LIBS=-lmkl_blas95_lp64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
LAPACK_LIBS=-lmkl_lapack95_lp64
BLACS_LIBS=-lmkl_blacs_intelmpi_lp64
SCALAPACK_LIBS= -lmkl_scalapack_lp64

Then you should get correct blacs library.

2016-03-21 16:27 GMT+01:00 remi marchal :
> Dear Nick,
>
> I have recompiled the whole staff and still have somme troubles (attached
> logfile and arch.make)
>
> Regards
>
> Rémi
>
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 21 mars 2016 à 14:22, Nick Papior  a écrit :
>
> Try first without the traceback (try use empty FFLAGS)
> And then use the MKL lapack/blas libraries...
>
> So something like this:
> BLAS_LIBS=-lmkl_blas95_lp64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
> LAPACK_LIBS=-lmkl_lapack95_lp64
> # I can't recall how Intel has changed the libraries in this version
> # (it is really annoying that linker flags change so often using intel :( )
> BLACS_LIBS=-lmkl_blacs_lp64 -lmkl_blacs_intelmpi_lp64
> SCALAPACK_LIBS= -lmkl_scalapack_lp64
>
> 2016-03-21 9:48 GMT+01:00 remi marchal :
>
> Dear Nick
>
> Sorry.
>
> My arch.make is attached
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 21 mars 2016 à 09:42, Nick Papior  a écrit :
>
> Please always include changed arch.make file...
>
> --
>
> Kind regards Nick Papior
>
> On 21 Mar 2016 09:30, "remi marchal"  wrote:
>
>
> Dear Nick,
>
> I made the changes and recompile siesta and still have some trouble.
>
> Enclosed the log file.
>
> Kind regards
>
> Rémi
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 18 mars 2016 à 23:34, Nick Papior  a écrit :
>
> Your arch.make file is using the dc_lapack routines which it shouldn't.
>
> Change
> COMP_LIBS=dc_lapack.a
> to
> COMP_LIBS=
>
> recompile and try again.
>
> 2016-03-16 19:02 GMT+01:00 remi marchal :
>
> Sorry,
>
> Here is the logfile
>
> Thanks
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 16 mars 2016 à 17:54, Nick Papior  a écrit :
>
> There are no log files.
> You have only added fdf and pseudo's?
>
> 2016-03-16 17:46 GMT+01:00 remi marchal :
>
> Dears Siesta experts,
>
> I am new in the community and compiled successfully the siesta trunk
> version
> with mpiifort and mkl on my debian8 OS (ifort version 2016).
>
> However, when running one of my colleague example, the job stops with
> forrtl: severe (408) error.
>
> You will find attached the arch.make I used such as the fdf and log files.
>
> Does anyone encounter such troubles.
>
> Thanks in adavance
>
> Rémi
>
>
>
>
>
>
>
>
>
>
>
> --
> Kind regards Nick
>
>
>
>
>
>
> --
> Kind regards Nick
>
>
>
>
>
>
>
>
> --
> Kind regards Nick
>
>
>



-- 
Kind regards Nick

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[remi marchal]

Dear Nick,I have recompiled the whole staff and still have somme troubles (attached logfile and arch.make)RegardsRémi

relaxed.2anchors_bridge.triplet.log
Description: Binary data


arch.make
Description: Binary data

--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.php

Le 21 mars 2016 à 14:22, Nick Papior  a écrit :Try first without the traceback (try use empty FFLAGS)And then use the MKL lapack/blas libraries...So something like this:BLAS_LIBS=-lmkl_blas95_lp64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_coreLAPACK_LIBS=-lmkl_lapack95_lp64# I can't recall how Intel has changed the libraries in this version# (it is really annoying that linker flags change so often using intel :( )BLACS_LIBS=-lmkl_blacs_lp64 -lmkl_blacs_intelmpi_lp64SCALAPACK_LIBS= -lmkl_scalapack_lp642016-03-21 9:48 GMT+01:00 remi marchal :Dear NickSorry.My arch.make is attached--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.phpLe 21 mars 2016 à 09:42, Nick Papior  a écrit :Please always include changed arch.make file...--Kind regards Nick PapiorOn 21 Mar 2016 09:30, "remi marchal"  wrote:Dear Nick,I made the changes and recompile siesta and still have some trouble.Enclosed the log file.Kind regardsRémi--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.phpLe 18 mars 2016 à 23:34, Nick Papior  a écrit :Your arch.make file is using the dc_lapack routines which it shouldn't.ChangeCOMP_LIBS=dc_lapack.atoCOMP_LIBS=recompile and try again.2016-03-16 19:02 GMT+01:00 remi marchal :Sorry,Here is the logfileThanks--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.phpLe 16 mars 2016 à 17:54, Nick Papior  a écrit :There are no log files.You have only added fdf and pseudo's?2016-03-16 17:46 GMT+01:00 remi marchal :Dears Siesta experts,I am new in the community and compiled successfully the siesta trunkversionwith mpiifort and mkl on my debian8 OS (ifort version 2016).However, when running one of my colleague example, the job stops withforrtl: severe (408) error.You will find attached the arch.make I used such as the fdf and log files.Does anyone encounter such troubles.Thanks in adavanceRémi--Kind regards Nick--Kind regards Nick-- Kind regards Nick

[SIESTA-L] question

[Farhad Fouladi Targhi]

Dear usersI run transiesta without TS.replicaA1 left/right with Au electrodes 
left and the execution is done correctly, but when I insert  TS.replicaA1 
 and TS.replicaA2 to repeat the electrodes I encounter with this error ERROR: 
lastoL,NGL2   0   6  10  11  18
ERROR: Unexpected no. orbs. in L elec.
ERROR STOP from Node:    0 Please help me with this error kindly yours


#question.tar.gz
Description: application/gzip-compressed

[SIESTA-L] Fw: question

[Farhad Fouladi Targhi]

  

 
Dear usersI run transiesta without TS.replicaA1 left/right with Au electrodes 
left and the execution is done correctly, but when I insert  TS.replicaA1 
 and TS.replicaA2 to repeat the electrodes I encounter with this error ERROR: 
lastoL,NGL2   0   6  10  11  18
ERROR: Unexpected no. orbs. in L elec.
ERROR STOP from Node:    0 Please help me with this error kindly yours
 

  

#question.tar.gz
Description: application/gzip-compressed

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[Nick Papior]

Try first without the traceback (try use empty FFLAGS)
And then use the MKL lapack/blas libraries...

So something like this:
BLAS_LIBS=-lmkl_blas95_lp64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
LAPACK_LIBS=-lmkl_lapack95_lp64
# I can't recall how Intel has changed the libraries in this version
# (it is really annoying that linker flags change so often using intel :( )
BLACS_LIBS=-lmkl_blacs_lp64 -lmkl_blacs_intelmpi_lp64
SCALAPACK_LIBS= -lmkl_scalapack_lp64

2016-03-21 9:48 GMT+01:00 remi marchal :
> Dear Nick
>
> Sorry.
>
> My arch.make is attached
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 21 mars 2016 à 09:42, Nick Papior  a écrit :
>
> Please always include changed arch.make file...
>
> --
>
> Kind regards Nick Papior
>
> On 21 Mar 2016 09:30, "remi marchal"  wrote:
>>
>> Dear Nick,
>>
>> I made the changes and recompile siesta and still have some trouble.
>>
>> Enclosed the log file.
>>
>> Kind regards
>>
>> Rémi
>>
>>
>>
>>
>> --
>> Rémi MARCHAL
>> Ingénieur d'étude
>> Institut des sciences chimiques de Rennes
>> Equipe Chimie Théorique Inorganique
>> Campus de Beaulieu- Batiment 10B -
>> F-35043 RENNES Cedex
>> Mail: remi.marc...@univ-rennes1.fr
>> Tel: +33 (0)2 23 23 80 33
>> site web: https://cluster-cti.ensc-rennes.fr/index.php
>>
>>
>>
>> Le 18 mars 2016 à 23:34, Nick Papior  a écrit :
>>
>> Your arch.make file is using the dc_lapack routines which it shouldn't.
>>
>> Change
>> COMP_LIBS=dc_lapack.a
>> to
>> COMP_LIBS=
>>
>> recompile and try again.
>>
>> 2016-03-16 19:02 GMT+01:00 remi marchal :
>>
>> Sorry,
>>
>> Here is the logfile
>>
>> Thanks
>>
>>
>>
>>
>> --
>> Rémi MARCHAL
>> Ingénieur d'étude
>> Institut des sciences chimiques de Rennes
>> Equipe Chimie Théorique Inorganique
>> Campus de Beaulieu- Batiment 10B -
>> F-35043 RENNES Cedex
>> Mail: remi.marc...@univ-rennes1.fr
>> Tel: +33 (0)2 23 23 80 33
>> site web: https://cluster-cti.ensc-rennes.fr/index.php
>>
>>
>>
>> Le 16 mars 2016 à 17:54, Nick Papior  a écrit :
>>
>> There are no log files.
>> You have only added fdf and pseudo's?
>>
>> 2016-03-16 17:46 GMT+01:00 remi marchal :
>>
>> Dears Siesta experts,
>>
>> I am new in the community and compiled successfully the siesta trunk
>> version
>> with mpiifort and mkl on my debian8 OS (ifort version 2016).
>>
>> However, when running one of my colleague example, the job stops with
>> forrtl: severe (408) error.
>>
>> You will find attached the arch.make I used such as the fdf and log files.
>>
>> Does anyone encounter such troubles.
>>
>> Thanks in adavance
>>
>> Rémi
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> --
>> Kind regards Nick
>>
>>
>>
>>
>>
>>
>> --
>> Kind regards Nick
>>
>>
>>
>
>



-- 
Kind regards Nick

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[remi marchal]

Dear NickSorry.My arch.make is attached

arch.make
Description: Binary data

--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.php

Le 21 mars 2016 à 09:42, Nick Papior  a écrit :Please always include changed arch.make file... --Kind regards Nick Papior
On 21 Mar 2016 09:30, "remi marchal"  wrote:Dear Nick,I made the changes and recompile siesta and still have some trouble.Enclosed the log file.Kind regards Rémi
--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.php

Le 18 mars 2016 à 23:34, Nick Papior  a écrit :Your arch.make file is using the dc_lapack routines which it shouldn't.ChangeCOMP_LIBS=dc_lapack.atoCOMP_LIBS=recompile and try again.2016-03-16 19:02 GMT+01:00 remi marchal :Sorry,Here is the logfileThanks--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.phpLe 16 mars 2016 à 17:54, Nick Papior  a écrit :There are no log files.You have only added fdf and pseudo's?2016-03-16 17:46 GMT+01:00 remi marchal :Dears Siesta experts,I am new in the community and compiled successfully the siesta trunk versionwith mpiifort and mkl on my debian8 OS (ifort version 2016).However, when running one of my colleague example, the job stops withforrtl: severe (408) error.You will find attached the arch.make I used such as the fdf and log files.Does anyone encounter such troubles.Thanks in adavanceRémi--Kind regards Nick-- Kind regards Nick

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[Nick Papior]

Please always include changed arch.make file...

--

Kind regards Nick Papior
On 21 Mar 2016 09:30, "remi marchal"  wrote:

> Dear Nick,
>
> I made the changes and recompile siesta and still have some trouble.
>
> Enclosed the log file.
>
> Kind regards
>
> Rémi
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 18 mars 2016 à 23:34, Nick Papior  a écrit :
>
> Your arch.make file is using the dc_lapack routines which it shouldn't.
>
> Change
> COMP_LIBS=dc_lapack.a
> to
> COMP_LIBS=
>
> recompile and try again.
>
> 2016-03-16 19:02 GMT+01:00 remi marchal :
>
> Sorry,
>
> Here is the logfile
>
> Thanks
>
>
>
>
> --
> Rémi MARCHAL
> Ingénieur d'étude
> Institut des sciences chimiques de Rennes
> Equipe Chimie Théorique Inorganique
> Campus de Beaulieu- Batiment 10B -
> F-35043 RENNES Cedex
> Mail: remi.marc...@univ-rennes1.fr
> Tel: +33 (0)2 23 23 80 33
> site web: https://cluster-cti.ensc-rennes.fr/index.php
>
>
>
> Le 16 mars 2016 à 17:54, Nick Papior  a écrit :
>
> There are no log files.
> You have only added fdf and pseudo's?
>
> 2016-03-16 17:46 GMT+01:00 remi marchal :
>
> Dears Siesta experts,
>
> I am new in the community and compiled successfully the siesta trunk
> version
> with mpiifort and mkl on my debian8 OS (ifort version 2016).
>
> However, when running one of my colleague example, the job stops with
> forrtl: severe (408) error.
>
> You will find attached the arch.make I used such as the fdf and log files.
>
> Does anyone encounter such troubles.
>
> Thanks in adavance
>
> Rémi
>
>
>
>
>
>
>
>
>
>
>
> --
> Kind regards Nick
>
>
>
>
>
>
> --
> Kind regards Nick
>
>
>
>

Re: [SIESTA-L] [***Posible SPAM***]2

[Nick Papior]

Try the new.gnubands executable instead.

--

Kind regards Nick Papior
On 21 Mar 2016 06:11, "Farzaneh Farzadi"  wrote:

> Dear users
>
>  I want to plot the bandstructure of siesta results with the following
> command:
>
> "gfortran -o gnubands.x gnubands.f
> ./gnubands.x < systemlabel.bands > systemlabels.bands.gnuplot.dat
> xmgrace -nxy systemlabels.bands.gnuplot.dat"
>
> unfortunately, the systemlabels.bands.gnnuplot.dat is empty and a screen
> appears indicating the following text:
>
> "STOP Dimensions in gnubands too small"
>
> Please kindly help me solve this problem.
> Regards
>
>

Re: [SIESTA-L] siesta trunk-427--ts-npa-39 error

[remi marchal]

Dear Nick,I made the changes and recompile siesta and still have some trouble.Enclosed the log file.Kind regards Rémi

relaxed.2anchors_bridge.triplet.log2
Description: Binary data

--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.php

Le 18 mars 2016 à 23:34, Nick Papior  a écrit :Your arch.make file is using the dc_lapack routines which it shouldn't.ChangeCOMP_LIBS=dc_lapack.atoCOMP_LIBS=recompile and try again.2016-03-16 19:02 GMT+01:00 remi marchal :Sorry,Here is the logfileThanks--Rémi MARCHALIngénieur d'étudeInstitut des sciences chimiques de RennesEquipe Chimie Théorique InorganiqueCampus de Beaulieu- Batiment 10B -F-35043 RENNES CedexMail: remi.marc...@univ-rennes1.frTel: +33 (0)2 23 23 80 33site web: https://cluster-cti.ensc-rennes.fr/index.phpLe 16 mars 2016 à 17:54, Nick Papior  a écrit :There are no log files.You have only added fdf and pseudo's?2016-03-16 17:46 GMT+01:00 remi marchal :Dears Siesta experts,I am new in the community and compiled successfully the siesta trunk versionwith mpiifort and mkl on my debian8 OS (ifort version 2016).However, when running one of my colleague example, the job stops withforrtl: severe (408) error.You will find attached the arch.make I used such as the fdf and log files.Does anyone encounter such troubles.Thanks in adavanceRémi--Kind regards Nick-- Kind regards Nick