Re: [SIESTA-L] << compiling siesta-4.1-b1 with NetCDF >>

[Zeila Zanolli]

Hi Jean-Joseph,

have you tried gfortran?
Sometimes intel does not work properly, but gfortran worked well.

cheers
Zeila
---
Dr. Zeila Zanolli

RWTH Aachen, Institute for Theoretical Solid State Physics
ETSF Research Team Leader (http://www.etsf.eu/)

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On Tue, Sep 27, 2016 at 1:53 PM, Jean-Joseph Adjizian
 wrote:
> Hello,
>
> Sorry, but it seems that I keep struggling with tbtrans installation.
>
> I have installed netcdf.4.4.1 and netcdf-fortran.
>
> I have used the arch.make given in the previous email.
>
> I compile transiesta with no problem but when I compile tbtrans I get the
> following error when it tries to compile m_tbt_sigma_save.F90.
>
> "
>
> mpiifort -c -O1 -I/projects/acad/ucl-naps/software/netcdf_Tbtrans/include
> -I/projects/acad/ucl-naps/software/netcdf_Tbtrans/include -DCDF -DNCDF_4
> -DNCDF_PARALLEL  -DTBTRANS  m_tbt_sigma_save.F90
> m_tbt_sigma_save.F90(260): error #6404: This name does not have a type, and
> must have an explicit type.   [MPI_COMM_WORLD]
> comm = MPI_COMM_WORLD, &
> ---^
> compilation aborted for m_tbt_sigma_save.F90 (code 1)
> make: *** [m_tbt_sigma_save.o] Error 1
>
> "
>
> I am not really an expert in compilation error, could someone guide me
> please?
>
> Thanks a lot in advance,
>
>
> Jean-Jo
>
>
>
> Le 23/09/16 à 16:25, Nick Papior a écrit :
>
> It should be placed at the end of the arch.make.
>
> Try the attached arch.make file.
>
> 2016-09-23 16:15 GMT+02:00 I. Camps :
>>
>> Sorry, it didn't work :(
>>
>>
>> []'s,
>>
>> Camps
>>
>> On Fri, Sep 23, 2016 at 11:09 AM, Nick Papior 
>> wrote:
>>>
>>> Ah, ok. Now I see.
>>>
>>> You should (both) do this in your arch.make.
>>>
>>> You may track it on launchpad:
>>> https://bugs.launchpad.net/siesta/+bug/1627041
>>>
>>> The easy fix is this:
>>>
>>> FFLAGS += $(INCFLAGS) $(NETCDF_INCFLAGS)
>>>
>>> which should work (disclaimer I haven't tested this).
>>>
>>> 2016-09-23 15:54 GMT+02:00 I. Camps :

 Yes, I compiled everything with the same intel compiler.


 []'s,

 Camps

 On Fri, Sep 23, 2016 at 10:51 AM, Nick Papior 
 wrote:
>
> Have you compiled the netcdf and hdf5 with the same intel compiler?
> That is necessary.
>
> Sadly, this is one of the inconveniences of fortran.
>
> 2016-09-23 15:23 GMT+02:00 I. Camps :
>>
>> Here is the arch.make:
>> ##
>> # source /opt/intel/parallel_studio_xe_2015/psxevars.sh
>> # source /opt/intel/parallel_studio_xe_2017.0.035/psxevars.sh
>> # source /opt/intel/Compiler/11.0/083/bin/ifortvars.sh intel64
>> # source /opt/intel/impi_5.0.2/bin64/mpivars.sh
>> # This file is part of the SIESTA package.
>> #
>> # Copyright (c) Fundacion General Universidad Autonoma de Madrid:
>> # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal
>> # and J.M.Soler, 1996- .
>> #
>> # Use of this software constitutes agreement with the full conditions
>> # given in the SIESTA license, as signed by all legitimate users.
>> #
>> # 
>> # Description:
>> #  Intel compiler/mkl  V11 on atto
>> #  OpenMPI with support for Intel compiler V11
>> #  MKL V11 libraries, including a version of BLACS
>> provided
>> # by Intel for the openmpi framework,
>> # and Intel's own Scalapack, Lapack, and
>> BLAS.
>> #
>> # Execution:
>> #
>> #   $(OPENMPI_ROOT)/bin in PATH
>> #   $(OPENMPI_ROOT)/lib in LD_LIBRARY_PATH
>> #
>> #   mpirun -np NPROCS siesta 
>> #
>> SIESTA_ARCH=intel-mpi
>> #
>> #
>> FC=mpiifort
>> FC_SERIAL=ifort
>>
>> #
>> #  You can play with other optimization options
>> #  I am not sure whether the compiler attempts to multithread the code
>> #
>> FFLAGS= -w  -O2 -mp
>> FFLAGS_CHECKS=-g -O0 -debug full -traceback -C
>> FFLAGS_DEBUG= -g
>> LDFLAGS=
>> #COMP_LIBS += libncdf.a libfdict.a
>> RANLIB=echo
>> #
>> # You might want to turn off FoX for Intel11
>> #
>> DUMMY_FOX=--enable-dummy
>> #
>> #
>> NETCDF_ROOT=/software/lib/netcdf
>> NETCDF_INCFLAGS=-I$(NETCDF_ROOT)/include
>> NETCDF_LIBS=-L$(NETCDF_ROOT)/lib64 -lnetcdff -lnetcdf
>> HDF5_ROOT=/software/lib/hdf5
>> LIBS +=-L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5 -lz
>> FPPFLAGS_CDF=-DCDF 

[SIESTA-L] Transistors Key Parameters

[Mostafa Shabani]

Dear siesta user,
I have same questions about some transistors key parameters: (ON/OFF ratio,
transconductance, mobility, subthreshold swing)
I want to know how we can calculate this parameters? Is it possible to
calculate them with siesta/transiesta package?

Best regards