[Pw_forum] yambo installation
Bramha Pandey
pandey.bramha at gmail.com
Wed Jun 29 13:08:42 CEST 2016
Dear Mansoureh,
This env which you have given is mainly use for running the example
provided in qe.
At the time of compilation, make.sys file tells everything after sucessful
configuration. If you wish more discussion you can contact on my personal
mail id because this conversation may not much useful to others users .
Bdw you can try to compile yambo by uncommenting the F90 flag in make.sys
file.
On Jun 29, 2016 4:13 PM, "Mansoureh Pashangpour" <mansourehp at gmail.com>
wrote:
> Dear Bahara,
> Here is my environment_variables
>
>
>
> # environment_variables -- settings for running Quantum ESPRESSO examples
>
> LC_ALL=C
> export LC_ALL
>
> ######## YOU MAY NEED TO EDIT THIS FILE TO MATCH YOUR CONFIGURATION
> ########
>
> # BIN_DIR = path of compiled executables
> # Usually this is $PREFIX/bin, where $PREFIX is the root of the
> # Quantum ESPRESSO source tree.
> # PSEUDO_DIR = path of pseudopotentials required by the examples
> # if required pseudopotentials are not found in $PSEUDO_DIR,
> # example scripts will try to download them from NETWORK_PSEUDO
> # TMP_DIR = temporary directory to be used by the examples
> # Make sure that it is writable by you and that it doesn't contain
> # any valuable data (EVERYTHING THERE WILL BE DESTROYED)
>
> # The following should be good for most cases
>
> PREFIX=`cd ../../.. ; pwd`
> BIN_DIR=$PREFIX/bin
> PSEUDO_DIR=$PREFIX/pseudo
> # Beware: everything in $TMP_DIR will be destroyed !
> TMP_DIR=$PREFIX/tempdir
>
> # There should be no need to change anything below this line
>
> NETWORK_PSEUDO=
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/
>
>
> # wget or curl needed if some PP has to be downloaded from web site
> # script wizard will surely find a better way to find what is available
> if test "`which curl`" = "" ; then
> if test "`which wget`" = "" ; then
> echo "wget or curl not found: will not be able to download missing
> PP"
> else
> WGET="wget -O"
> # echo "wget found"
> fi
> else
> WGET="curl -o"
> # echo "curl found"
> fi
>
> # To run the ESPRESSO programs on a parallel machine, you may have to
> # add the appropriate commands (poe, mpirun, mpprun...) and/or options
> # (specifying number of processors, pools...) before and after the
> # executable's name. That depends on how your machine is configured.
> # For example on an IBM SP4:
> #
> # poe pw.x -procs 4 < file.in > file.out
> # ^^^ PARA_PREFIX ^^^^^^^^ PARA_POSTFIX
> #
> # To run on a single processor, you can usually leave them empty.
> # BEWARE: most tests and examples are devised to be run serially or on
> # a small number of processors; do not use tests and examples to benchmark
> # parallelism, do not run on too many processors
>
> PARA_PREFIX="mpirun -np 2"
> PARA_PREFIX=" "
> #
> # available flags:
> # -ni n number of images (or -nimage)
> # (only for NEB; for PHonon, see below)
> # -nk n number of pools (or -npool,
> -npools)
> # -nb n number of band groups (or
> -nbgrp,-nband_group)
> # -nt n number of task groups (or -ntg,
> -ntask_groups)
> # -nd n number of processors for linear algebra
> # (or -ndiag, -northo)
> #
> PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
> #
> # The following variables are used for image parallelization of PHonon
> # (see example in PHonon/examples/Image_example)
> # NB: the number of processors in PARA_IMAGE_PREFIX is the product of the
> # number of processors in PARA_PREFIX and the number of images in
> # PARA_IMAGE_POSTFIX
> #
> PARA_IMAGE_POSTFIX="-ni 2 $PARA_POSTFIX"
> PARA_IMAGE_PREFIX="mpirun -np 4"
>
> # function to test the exit status of a job
> check_failure () {
> # usage: check_failure $?
> if test $1 != 0
> then
> $ECHO "Error condition encountered during test: exit status = $1"
> $ECHO "Aborting"
> exit 1
> fi
> }
>
>
> Now I should change my make.sys or not?
> M. Pashangpour
>
>
>
>
> On Wed, Jun 29, 2016 at 3:03 PM, Bramha Pandey <pandey.bramha at gmail.com>
> wrote:
>
>> Yes. You can try with make yambo.
>> Just one observation it seems you are not using parallel environment. I
>> guess it will also not effect to compile yambo.
>> On Jun 29, 2016 3:55 PM, "Mansoureh Pashangpour" <mansourehp at gmail.com>
>> wrote:
>>
>>> Dear Bramha,
>>>
>>> Do you mean in make.sys, I change
>>> MPIF90 = gfortran
>>> #F90 = gfortran
>>> CC = cc
>>> F77 = gfortran
>>>
>>> to
>>>
>>> MPIF90 = gfortran
>>> F90 = gfortran
>>> CC = cc
>>> F77 = gfortran
>>> Thanks
>>> M. pashangpour
>>>
>>>
>>>
>>> On Wed, Jun 29, 2016 at 2:29 PM, Mike Atambo <mikeat4999 at gmail.com>
>>> wrote:
>>>
>>>> Mansoureh:
>>>> I can not see anything unexpected in your config.log,
>>>> so would you mind providing the output of your `env` command?
>>>> possibly your environment may not be setup properly.
>>>> I have got yambo to compile using quantum-espresso 3.4.0
>>>> and `make yambo`, and prior to that i could compile yambo on the same
>>>> machine. Please do try the latest version of QE as this 5.0.2 you
>>>> quote is several
>>>> releases behind, and its best practice to work with the most recent
>>>> whenever there's
>>>> a problem,
>>>>
>>>>> Dear all,
>>>>> I would like to install yambo package (yambo-3.2.1-r.448.tar.gz). I
>>>>> have installed espresso-5.0.2. after
>>>>> ./configure --with-iotk='/root/espresso-5.0.2/iotk' --with-p2y=5.0
>>>>>
>>>>
>>>> Mike.
>>>>
>>>>
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>>>>
>>>
>>>
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>>
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>
>
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