Re: [QE-users] Installing qe-6.3. Install directory PREFIX does not work

[Paolo Giannozzi]

Correcting myself: "make install" copies binaries into $PREFIX/bin. If you
want to copy something else into $PREFIX/some-other-directory/, you have to
modify the Makefile

Paolo

On Wed, Jul 11, 2018 at 6:47 PM, Paolo Giannozzi 
wrote:

> On Wed, Jul 11, 2018 at 2:51 PM, Dan Gil  wrote:
>
> [...] the installation takes place in the same directory that the source
>> files are. I looked at make.inc to see what it says about the PREFIX:
>>
>> # Install directory - not currently used
>> PREFIX = /home/psg30/.usr/local
>>
>> How do I use PREFIX correctly?
>>
>
> you cannot: "./configure --with-prefix=$PREFIX" is not implemented. Not
> sure why configure pretends that it is
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Installing qe-6.3. Install directory PREFIX does not work

[Paolo Giannozzi]

On Wed, Jul 11, 2018 at 2:51 PM, Dan Gil  wrote:

[...] the installation takes place in the same directory that the source
> files are. I looked at make.inc to see what it says about the PREFIX:
>
> # Install directory - not currently used
> PREFIX = /home/psg30/.usr/local
>
> How do I use PREFIX correctly?
>

you cannot: "./configure --with-prefix=$PREFIX" is not implemented. Not
sure why configure pretends that it is

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] problem compiling qe-6.3

[José Carlos Conesa]

Dear Paolo,
Indeed this was the problem. I changed the configure options and 
compilation went OK.

Many thanks
El 10/07/2018 a las 21:41, Paolo Giannozzi escribió:
It looks like a mismatch between Modules/fox_init_module.f90 and FoX. 
Please verify that you have compiled the sources of FoX that come with 
QE and that your compiler is pointing (with -I options) to them and 
not to something else.


Paolo

On Tue, Jul 10, 2018 at 6:46 PM, José Carlos Conesa 
mailto:jccon...@icp.csic.es>> wrote:


Hi,

I just downloaded the qe-6.3 version just recently made
availableand tried to compile it. I found the following
compilation fatal error:

fox_init_module.f90(22): error #6784: The number of actual
arguments cannot be greater than the number of dummy arguments.
[SETUP_IO]
  CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE =
errcodes(2), EOF_CODE = errcodes(3))
---^
and compilation aborts.

I am using ifort compiler (v. 15.0.1.133) with mkl libraries and
intel mpi v. 5.0.2.044

Any help?

-- 
José C. Conesa

Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain


www.icp.csic.es 
Tel. (+34)915854766

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222



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--
José C. Conesa
Instituto de Catálisis y Peroleoquímica, CSIC
Campus de Excelencia UAM-CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. +34-915854766   Fax +34-915854760

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Re: [QE-users] problem compiling qe-6.3

[Paolo Giannozzi]

.. and that FoX was actually compiled! Not sure that "make" stops in case
of errors in FoX compilation

Paolo

On Tue, Jul 10, 2018 at 9:41 PM, Paolo Giannozzi 
wrote:

> It looks like a mismatch between Modules/fox_init_module.f90 and FoX.
> Please verify that you have compiled the sources of FoX that come with QE
> and that your compiler is pointing (with -I options) to them and not to
> something else.
>
> Paolo
>
> On Tue, Jul 10, 2018 at 6:46 PM, José Carlos Conesa 
> wrote:
>
>> Hi,
>>
>> I just downloaded the qe-6.3 version just recently made availableand
>> tried to compile it. I found the following compilation fatal error:
>>
>> fox_init_module.f90(22): error #6784: The number of actual arguments
>> cannot be greater than the number of dummy arguments. [SETUP_IO]
>>   CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2),
>> EOF_CODE = errcodes(3))
>> ---^
>> and compilation aborts.
>>
>> I am using ifort compiler (v. 15.0.1.133) with mkl libraries and intel
>> mpi v. 5.0.2.044
>>
>> Any help?
>>
>> --
>> José C. Conesa
>> Instituto de Catálisis y Petroleoquímica, CSIC
>> Marie Curie 2, Madrid, Spain
>> 
>> www.icp.csic.es
>> Tel. (+34)915854766
>>
>> ___
>> users mailing list
>> users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Problems to run QE in parallel

[Paolo Giannozzi]

On Wed, Jul 11, 2018 at 4:07 PM, Anibal Bezerra <
anibal.beze...@unifal-mg.edu.br> wrote:

>
> Is there anything else I could check for?
>
>
The only thing to be checked for is that the mpi libraries (linked by your
compiler) and run-time environment (mpirun, mpiexec, mpiwhatever) are
compatible.

Paolo


Thanks again!!
>
> Anibal
>
> Message: 5
> Date: Tue, 10 Jul 2018 22:54:57 +0200
> From: Paolo Giannozzi 
> To: Quantum Espresso users Forum 
> Subject: Re: [QE-users] Problems to run QE in parallel
> Message-ID:
>  ail.com>
> Content-Type: text/plain; charset="utf-8"
>
> If you link intel mpi, you should use the version of "mpirun" provided by
> intel to run the parallel code
>
> Paolo
>
>
> On Tue, Jul 10, 2018 at 8:02 PM, Anibal Bezerra <
> anibal.beze...@unifal-mg.edu.br> wrote:
>
> > Dear all,
> >
> > I'm new on Quantum Espresso and I'm in trouble with configuring it to run
> > in parallel. I've installed the mpich MPI and added the bin path to
> bashrc
> > file. I've tested the MPI and it's working fine. However, after
> > successfully configuring QE, detecting parallel environment, I've tried
> to
> > run an example using mpiexec command (mpiexec -n 10...), and I got
> >
> > Parallel version(MPI), running on1 processors
> > MPI processes distributed on 1 nodes.
> >
> > Replicated 10 times on the out file.
> >
> > I've tried Intel's MPI, the same occurred. I've tried explicitly give the
> > MPI's path to the configure without success.
> >
> > I really don't know how to proceed.
> >
> > Thanks in advance!
>
>
>
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-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Problems to run QE in parallel

[Anibal Bezerra]

Dear Paulo,

Thanks a lot for the quick response!! Even using the command "mpirun" when
I complied QE using Intel's MPI, I got the same output.

I've started the compiling and making process from the beginning, after
uninstalled Intel's MPI, Mpich, installed Mpich's MPI again re-configured
QE. When I tried to run the silicon test, using both "mpiexec" and "mpirun"
I got replicated

Parallel version(MPI), running on1 processors
MPI processes distributed on 1 nodes.

Is there anything else I could check for?

Thanks again!!

Anibal

Message: 5
Date: Tue, 10 Jul 2018 22:54:57 +0200
From: Paolo Giannozzi 
To: Quantum Espresso users Forum 
Subject: Re: [QE-users] Problems to run QE in parallel
Message-ID:

Content-Type: text/plain; charset="utf-8"

If you link intel mpi, you should use the version of "mpirun" provided by
intel to run the parallel code

Paolo


On Tue, Jul 10, 2018 at 8:02 PM, Anibal Bezerra <
anibal.beze...@unifal-mg.edu.br> wrote:

> Dear all,
>
> I'm new on Quantum Espresso and I'm in trouble with configuring it to run
> in parallel. I've installed the mpich MPI and added the bin path to bashrc
> file. I've tested the MPI and it's working fine. However, after
> successfully configuring QE, detecting parallel environment, I've tried to
> run an example using mpiexec command (mpiexec -n 10...), and I got
>
> Parallel version(MPI), running on1 processors
> MPI processes distributed on 1 nodes.
>
> Replicated 10 times on the out file.
>
> I've tried Intel's MPI, the same occurred. I've tried explicitly give the
> MPI's path to the configure without success.
>
> I really don't know how to proceed.
>
> Thanks in advance!
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[QE-users] Installing qe-6.3. Install directory PREFIX does not work

[Dan Gil]

Hi,

I am installing qe-6.3 on a high performance computer in my personal
storage space.

I do:
./configure --prefix= /home/psg30/.usr/local

and then:
make all

However, the installation takes place in the same directory that the source
files are. I looked at make.inc to see what it says about the PREFIX:

# Install directory - not currently used
PREFIX = /home/psg30/.usr/local

How do I use PREFIX correctly?

Best Regards,

Dan Gil
PhD Candidate
Department of Chemical and Biomolecular Engineering
Case Western Reserve University
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