[Wien] Compiling WIEN2k21: error with findloc in lapw0_mpi

[pboulet]

Hello,

It seems there is a problem with findloc in lapw0_mpi. The program does not 
compile. The error message is:
SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name does not have a 
type, and must have an explicit type.   [FINDLOC]

I am using intel fortran compiler( v. 17), with intelmpi (5.1.3.25). 

Could you please give a hint on how to solve the problem?

Best,
Pascal



Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 












smime.p7s
Description: S/MIME cryptographic signature
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Takashi Nemoto]

Dear sirs,

At first, I am grad to get a new release of WIEN2k.

By the way, I found a small bug on script "lapw1para_lapw".
The check of local directory seems wrong.
"./" is usually NFS shared directory, so I think "!=" should be "==".

if($?SCRATCH) then
   if($SCRATCH != "./" ) then
  set granularity = 1
  echo granularity set to 1 because of nonlocal SCRATCH variable
   endif
endif
--


Secondly, when running on Ubuntu Linux (20.04), the environment variables
are not set when remotely run through script.
remove the lines 4-9 of Ubuntu .bashrc (below) 
 ( or  moving WIEN setting to the beginning of .bashrc) is needed.
--
 If not running interactively, don't do anything
case $- in
*i*) ;;
  *) return;;
esac
--


T. Nemoto

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Compiling WIEN2k21: error with findloc in lapw0_mpi

[Peter Blaha]

 |FINDLOC| — Search an array for a value


is a standard Fortran function (2008 standard). It is available in 
gfortran (at least in version 10) and also in newer ifort versions.


It could be that your ifort v17 does not support it yet. I suggest to 
upgrade to the new intel compiler+library+mpi suite "oneapi" (which is 
free of charge and available from Intel).


Alternatively you have to replace this call by an explicit loop over the 
atoms



Am 15.04.2021 um 09:59 schrieb pboulet:

Hello,

It seems there is a problem with findloc in lapw0_mpi. The program 
does not compile. The error message is:
SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name does not 
have a type, and must have an explicit type.   [FINDLOC]


I am using intel fortran compiler( v. 17), with intelmpi (5.1.3.25).

Could you please give a hint on how to solve the problem?

Best,
Pascal



Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 











___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Peter Blaha]

Hi,

Thanks for the report, but I don't think that these are bugs with WIEN2k:

By the way, I found a small bug on script "lapw1para_lapw".
The check of local directory seems wrong.
"./" is usually NFS shared directory, so I think "!=" should be "==".

if($?SCRATCH) then
if($SCRATCH != "./" ) then
   set granularity = 1
   echo granularity set to 1 because of nonlocal SCRATCH variable
endif
endif
No this is not a but and the logic is correct. Granularity MUST be 1, 
unless you are storing the *vector* files directly in the (NFS shared) 
case directory. Otherwise the possible load balancing may lead to a 
different distribution in lapw1 and lapw2 and the code will not find the 
proper vector files.



Secondly, when running on Ubuntu Linux (20.04), the environment variables
are not set when remotely run through script.
remove the lines 4-9 of Ubuntu .bashrc (below)
  ( or  moving WIEN setting to the beginning of .bashrc) is needed.
--
  If not running interactively, don't do anything
case $- in
 *i*) ;;
   *) return;;
esac
--


These lines are not coming from WIEN2k, but might be present on your 
account/Linux version by default. I'd consider this as a bug of Ubuntu.


So, yes, if one has these lines, one should remove them. (I don't quite 
understand the logic why one would like to have such lines ...)



Best regards

--

---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Takashi Nemoto]

Dear Blaha

Thank you for answering.
I just understand the logic of script.
So, in case directory (shared "./"), we can set the granularity freely.
And in the case of (remote) local directory, granularity should be 1.
I misunderstood the "nonlocal SCRATCH".

Also, I know that the second problem comes from Ubuntu Linux, 
but, for me, it is difficult to find what is wrong, and it takes long time
to fix it.


Again, thank you very much.

T. Nemoto

-Original Message-
From: Wien  On Behalf Of Peter
Blaha
Sent: Thursday, April 15, 2021 6:53 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

Hi,

Thanks for the report, but I don't think that these are bugs with WIEN2k:
> By the way, I found a small bug on script "lapw1para_lapw".
> The check of local directory seems wrong.
> "./" is usually NFS shared directory, so I think "!=" should be "==".
> 
> if($?SCRATCH) then
> if($SCRATCH != "./" ) then
>set granularity = 1
>echo granularity set to 1 because of nonlocal SCRATCH variable
> endif
> endif
No this is not a but and the logic is correct. Granularity MUST be 1, unless
you are storing the *vector* files directly in the (NFS shared) case
directory. Otherwise the possible load balancing may lead to a different
distribution in lapw1 and lapw2 and the code will not find the proper vector
files.

> Secondly, when running on Ubuntu Linux (20.04), the environment 
> variables are not set when remotely run through script.
> remove the lines 4-9 of Ubuntu .bashrc (below)
>   ( or  moving WIEN setting to the beginning of .bashrc) is needed.
> --
>   If not running interactively, don't do anything case $- in
>  *i*) ;;
>*) return;;
> esac
> --

These lines are not coming from WIEN2k, but might be present on your
account/Linux version by default. I'd consider this as a bug of Ubuntu.

So, yes, if one has these lines, one should remove them. (I don't quite
understand the logic why one would like to have such lines ...)


Best regards

-- 

---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Gavin Abo]

I don't think that is a Ubuntu bug.  It seemed to be intended behavior 
for many Linux distributions as some programs don't safely run in 
non-interactive mode as explained better in the reference [5] in the 
post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18685.html

On 4/15/2021 6:12 AM, Takashi Nemoto wrote:

Dear Blaha

Thank you for answering.
I just understand the logic of script.
So, in case directory (shared "./"), we can set the granularity freely.
And in the case of (remote) local directory, granularity should be 1.
I misunderstood the "nonlocal SCRATCH".

Also, I know that the second problem comes from Ubuntu Linux,
but, for me, it is difficult to find what is wrong, and it takes long time
to fix it.


Again, thank you very much.

T. Nemoto

-Original Message-
From: Wien  On Behalf Of Peter
Blaha
Sent: Thursday, April 15, 2021 6:53 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

Hi,

Thanks for the report, but I don't think that these are bugs with WIEN2k:

By the way, I found a small bug on script "lapw1para_lapw".
The check of local directory seems wrong.
"./" is usually NFS shared directory, so I think "!=" should be "==".

if($?SCRATCH) then
 if($SCRATCH != "./" ) then
set granularity = 1
echo granularity set to 1 because of nonlocal SCRATCH variable
 endif
endif

No this is not a but and the logic is correct. Granularity MUST be 1, unless
you are storing the *vector* files directly in the (NFS shared) case
directory. Otherwise the possible load balancing may lead to a different
distribution in lapw1 and lapw2 and the code will not find the proper vector
files.


Secondly, when running on Ubuntu Linux (20.04), the environment
variables are not set when remotely run through script.
remove the lines 4-9 of Ubuntu .bashrc (below)
   ( or  moving WIEN setting to the beginning of .bashrc) is needed.
--
   If not running interactively, don't do anything case $- in
  *i*) ;;
*) return;;
esac
--

These lines are not coming from WIEN2k, but might be present on your
account/Linux version by default. I'd consider this as a bug of Ubuntu.

So, yes, if one has these lines, one should remove them. (I don't quite
understand the logic why one would like to have such lines ...)


Best regards


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Peter Blaha]

Thank you for answering.
I just understand the logic of script.
So, in case directory (shared "./"), we can set the granularity freely.
And in the case of (remote) local directory, granularity should be 1.


Exactly.


Also, I know that the second problem comes from Ubuntu Linux,
but, for me, it is difficult to find what is wrong, and it takes long time
to fix it.


I can understand this. But the same problem should have appeared in 
previous WIEN2k versions.



Best regards




Again, thank you very much.

T. Nemoto

-Original Message-
From: Wien  On Behalf Of Peter
Blaha
Sent: Thursday, April 15, 2021 6:53 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

Hi,

Thanks for the report, but I don't think that these are bugs with WIEN2k:

By the way, I found a small bug on script "lapw1para_lapw".
The check of local directory seems wrong.
"./" is usually NFS shared directory, so I think "!=" should be "==".

if($?SCRATCH) then
 if($SCRATCH != "./" ) then
set granularity = 1
echo granularity set to 1 because of nonlocal SCRATCH variable
 endif
endif

No this is not a but and the logic is correct. Granularity MUST be 1, unless
you are storing the *vector* files directly in the (NFS shared) case
directory. Otherwise the possible load balancing may lead to a different
distribution in lapw1 and lapw2 and the code will not find the proper vector
files.


Secondly, when running on Ubuntu Linux (20.04), the environment
variables are not set when remotely run through script.
remove the lines 4-9 of Ubuntu .bashrc (below)
   ( or  moving WIEN setting to the beginning of .bashrc) is needed.
--
   If not running interactively, don't do anything case $- in
  *i*) ;;
*) return;;
esac
--

These lines are not coming from WIEN2k, but might be present on your
account/Linux version by default. I'd consider this as a bug of Ubuntu.

So, yes, if one has these lines, one should remove them. (I don't quite
understand the logic why one would like to have such lines ...)


Best regards


--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Laurence Marks]

The default .bashrc file is set either by the OS, or by a sysadmin
depending upon whether you downloaded Ubuntu or you are using a shared
system. It is meant to be edited. If it is a shared system then you should
talk to the sysadmin; maybe there was a reason. If it is your personal
computer is there a reason that you would be running remotely?

Unfortunately the onus is on the user to work out problems with PATH and
similar parameters, since it is impossible to know what these are on
different systems. Some are common, e.g. libraries/executables not nfs
mounted, others not. There have been much stranger problems with the setup
of clusters/supercomputers than this one!
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Apr 15, 2021, 07:12 Takashi Nemoto 
wrote:

> Dear Blaha
>
> Thank you for answering.
> I just understand the logic of script.
> So, in case directory (shared "./"), we can set the granularity freely.
> And in the case of (remote) local directory, granularity should be 1.
> I misunderstood the "nonlocal SCRATCH".
>
> Also, I know that the second problem comes from Ubuntu Linux,
> but, for me, it is difficult to find what is wrong, and it takes long time
> to fix it.
>
>
> Again, thank you very much.
>
> T. Nemoto
>
> -Original Message-
> From: Wien  On Behalf Of Peter
> Blaha
> Sent: Thursday, April 15, 2021 6:53 PM
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw
>
> Hi,
>
> Thanks for the report, but I don't think that these are bugs with WIEN2k:
> > By the way, I found a small bug on script "lapw1para_lapw".
> > The check of local directory seems wrong.
> > "./" is usually NFS shared directory, so I think "!=" should be "==".
> > 
> > if($?SCRATCH) then
> > if($SCRATCH != "./" ) then
> >set granularity = 1
> >echo granularity set to 1 because of nonlocal SCRATCH variable
> > endif
> > endif
> No this is not a but and the logic is correct. Granularity MUST be 1,
> unless
> you are storing the *vector* files directly in the (NFS shared) case
> directory. Otherwise the possible load balancing may lead to a different
> distribution in lapw1 and lapw2 and the code will not find the proper
> vector
> files.
>
> > Secondly, when running on Ubuntu Linux (20.04), the environment
> > variables are not set when remotely run through script.
> > remove the lines 4-9 of Ubuntu .bashrc (below)
> >   ( or  moving WIEN setting to the beginning of .bashrc) is needed.
> > --
> >   If not running interactively, don't do anything case $- in
> >  *i*) ;;
> >*) return;;
> > esac
> > --
>
> These lines are not coming from WIEN2k, but might be present on your
> account/Linux version by default. I'd consider this as a bug of Ubuntu.
>
> So, yes, if one has these lines, one should remove them. (I don't quite
> understand the logic why one would like to have such lines ...)
>
>
> Best regards
>
> --
>
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:
> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!C7UoXUBZMs-E8XYumMYC1pH5qdLnvar6MjDnKnzfjeNy7HLwP0oZqqgtcVc3fOh3ZrB9Qg$
>  WIEN2k:
> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!C7UoXUBZMs-E8XYumMYC1pH5qdLnvar6MjDnKnzfjeNy7HLwP0oZqqgtcVc3fOifoxFCIQ$
> -
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!C7UoXUBZMs-E8XYumMYC1pH5qdLnvar6MjDnKnzfjeNy7HLwP0oZqqgtcVc3fOgaj96wLQ$
> SEARCH the MAILING-LIST at:
>
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C7UoXUBZMs-E8XYumMYC1pH5qdLnvar6MjDnKnzfjeNy7HLwP0oZqqgtcVc3fOgwzG-V0Q$
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!C7UoXUBZMs-E8XYumMYC1pH5qdLnvar6MjDnKnzfjeNy7HLwP0oZqqgtcVc3fOgaj96wLQ$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C7UoXUBZMs-E8XYumMYC1pH5qdLnvar6MjDnKnzfjeNy7HLwP0oZqqgtcVc3fOgwzG-V0Q$
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.t