subject:"\[Wien\] FINDLOC issue with latest version of Wien2k with fortran v.15"

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-16 Thread Dr. K. C. Bhamu

Thanks Gavin,
I have tried with the bash tool kit as well.

I will write in the oneapi forum. Thanks for the suggestion.


Regards
Bhamu

On Wed, Feb 16, 2022 at 5:54 PM Gavin Abo  wrote:

> Intel oneAPI has its own support forums such as "Intel oneAPI
> Registration" and "Toolkits & SDKs" at [1].  The group in the forums over
> there is likely to be more experienced with oneAPI installations.
>
> In your previous post, it looked like you were installing the oneAPI HPC
> Toolkit (i.e., l_HPCKit_p_2022.1.2.117_offline.sh).  OneAPI has multiple
> toolkits [2].  One possibility is that the missing Sqlite SQL might be part
> of the oneAPI Base Toolkit such that you might have to install it first
> before installing the oneAPI HPC Toolkit.
> [1]
> https://community.intel.com/t5/Developer-Software-Forums/ct-p/developer-software-forums
> [2]
> https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html
>
> On 2/16/2022 4:34 AM, Dr. K. C. Bhamu wrote:
>
> Dear Gavin,
> Thanks for your detailed reply.
> I have followed your suggestion but the problem still persists.
> I have three directories: installercache  oneapi  packagemanager
>
> kcbhamu@kcbhamu:~$ls oneapi/installer/lib
> libQt6Core5Compat.solibQt6QmlModels.so
> libQt6QuickLayouts.so   libQt6XcbQpa.so  libxcb-render.so
>   libxcb-sync.solibxcb-xkb.so
> libQt6Core5Compat.so.6  libQt6QmlModels.so.6
> libQt6QuickLayouts.so.6 libQt6XcbQpa.so.6libxcb-render.so.0
>   libxcb-sync.so.1  libxcb-xkb.so.1
> libQt6Core5Compat.so.6.1.3  libQt6QmlModels.so.6.1.3
> libQt6QuickLayouts.so.6.1.3 libQt6XcbQpa.so.6.1.3
>  libxcb-render.so.0.0.0   libxcb-sync.so.1.0.0  libxcb-xkb.so.1.0.0
> libQt6Core.so   libQt6Qml.so
> libQt6QuickShapes.solibxcb-icccm.so
>  libxcb-render-util.solibxcb-util.solibxkbcommon.so
> libQt6Core.so.6 libQt6Qml.so.6
> libQt6QuickShapes.so.6  libxcb-icccm.so.4
>  libxcb-render-util.so.0  libxcb-util.so.1  libxkbcommon.so.0
> libQt6Core.so.6.1.3 libQt6Qml.so.6.1.3
> libQt6QuickShapes.so.6.1.3  libxcb-icccm.so.4.0.0
>  libxcb-render-util.so.0.0.0  libxcb-util.so.1.0.0
>  libxkbcommon.so.0.0.0
> libQt6DBus.so   libQt6QmlWorkerScript.so
> libQt6Quick.so  libxcb-image.so  libxcb-shape.so
>libxcb-xfixes.so  libxkbcommon-x11.so
> libQt6DBus.so.6 libQt6QmlWorkerScript.so.6
> libQt6Quick.so.6libxcb-image.so.0libxcb-shape.so.0
>libxcb-xfixes.so.0libxkbcommon-x11.so.0
> libQt6DBus.so.6.1.3 libQt6QmlWorkerScript.so.6.1.3
> libQt6Quick.so.6.1.3libxcb-image.so.0.0.0
>  libxcb-shape.so.0.0.0libxcb-xfixes.so.0.0.0
>  libxkbcommon-x11.so.0.0.0
> libQt6Gui.solibQt6QuickControls2Impl.so
>  libQt6QuickTemplates2.solibxcb-keysyms.solibxcb-shm.so
>libxcb-xinerama.so
> libQt6Gui.so.6  libQt6QuickControls2Impl.so.6
>  libQt6QuickTemplates2.so.6  libxcb-keysyms.so.1  libxcb-shm.so.0
>libxcb-xinerama.so.0
> libQt6Gui.so.6.1.3  libQt6QuickControls2Impl.so.6.1.3
>  libQt6QuickTemplates2.so.6.1.3  libxcb-keysyms.so.1.0.0
>  libxcb-shm.so.0.0.0  libxcb-xinerama.so.0.0.0
> libQt6Network.solibQt6QuickControls2.so
>  libQt6Widgets.solibxcb-randr.so  libxcb.so
>libxcb-xinput.so
> libQt6Network.so.6  libQt6QuickControls2.so.6
>  libQt6Widgets.so.6  libxcb-randr.so.0libxcb.so.1
>libxcb-xinput.so.0
> libQt6Network.so.6.1.3  libQt6QuickControls2.so.6.1.3
>  libQt6Widgets.so.6.1.3  libxcb-randr.so.0.1.0libxcb.so.1.1.0
>libxcb-xinput.so.0.1.0
>
>
> Thank you very much
> Bhamu
>
>
> On Wed, Feb 16, 2022 at 4:30 PM Gavin Abo  wrote:
>
>> With your offline install [1] command below, it will likely try to
>> install it in Intel's default location (/opt/intel) which is typically for
>> root permissions.
>>
>> You would need to install it in a user directory that you have user
>> permission to.  That might be for example /home/username/intel.  As seen
>> at [2], the --install-dir option may need to be added to your command:
>>
>> bash ./l_HPCKit_p_2022.1.2.117_offline.sh  -s -a --silent --eula accept 
>> --install-dir
>> /home/username/intel
>>
>> According to [3], before executing the above command, you might also need
>> to set $HOME as well, for example in the terminal with:
>>
>> export HOME=/home/username/intel
>>
>> You may also need to ask your administrative staff what user directories
>> are available and what free disk space is available for each of them.  For
>> an all component install, the Intel webpage at [4] shows upwards of about
>> 30 GB (=24 GB  for components + 6 GB temporary space) is needed.  Though at
>> [2], there is a --components option

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-16 Thread Gavin Abo

Intel oneAPI has its own support forums such as "Intel oneAPI 
Registration" and "Toolkits & SDKs" at [1].  The group in the forums 
over there is likely to be more experienced with oneAPI installations.


In your previous post, it looked like you were installing the oneAPI HPC 
Toolkit (i.e., l_HPCKit_p_2022.1.2.117_offline.sh). OneAPI has multiple 
toolkits [2].  One possibility is that the missing Sqlite SQL might be 
part of the oneAPI Base Toolkit such that you might have to install it 
first before installing the oneAPI HPC Toolkit.


[1] 
https://community.intel.com/t5/Developer-Software-Forums/ct-p/developer-software-forums
[2] 
https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html


On 2/16/2022 4:34 AM, Dr. K. C. Bhamu wrote:

Dear Gavin,
Thanks for your detailed reply.
I have followed your suggestion but the problem still persists.
I have three directories: installercache  oneapi  packagemanager

kcbhamu@kcbhamu:~$ls oneapi/installer/lib
libQt6Core5Compat.so        libQt6QmlModels.so libQt6QuickLayouts.so   
        libQt6XcbQpa.so  libxcb-render.so             libxcb-sync.so 
 libxcb-xkb.so
libQt6Core5Compat.so.6      libQt6QmlModels.so.6 
libQt6QuickLayouts.so.6         libQt6XcbQpa.so.6  libxcb-render.so.0 
          libxcb-sync.so.1  libxcb-xkb.so.1
libQt6Core5Compat.so.6.1.3  libQt6QmlModels.so.6.1.3 
libQt6QuickLayouts.so.6.1.3     libQt6XcbQpa.so.6.1.3 
 libxcb-render.so.0.0.0       libxcb-sync.so.1.0.0  libxcb-xkb.so.1.0.0
libQt6Core.so               libQt6Qml.so libQt6QuickShapes.so         
   libxcb-icccm.so  libxcb-render-util.so        libxcb-util.so 
 libxkbcommon.so
libQt6Core.so.6             libQt6Qml.so.6 libQt6QuickShapes.so.6     
     libxcb-icccm.so.4  libxcb-render-util.so.0      libxcb-util.so.1 
 libxkbcommon.so.0
libQt6Core.so.6.1.3         libQt6Qml.so.6.1.3 
libQt6QuickShapes.so.6.1.3      libxcb-icccm.so.4.0.0 
 libxcb-render-util.so.0.0.0  libxcb-util.so.1.0.0  libxkbcommon.so.0.0.0
libQt6DBus.so               libQt6QmlWorkerScript.so libQt6Quick.so   
               libxcb-image.so  libxcb-shape.so             
 libxcb-xfixes.so  libxkbcommon-x11.so
libQt6DBus.so.6             libQt6QmlWorkerScript.so.6 
libQt6Quick.so.6                libxcb-image.so.0  libxcb-shape.so.0   
         libxcb-xfixes.so.0  libxkbcommon-x11.so.0
libQt6DBus.so.6.1.3         libQt6QmlWorkerScript.so.6.1.3 
libQt6Quick.so.6.1.3            libxcb-image.so.0.0.0 
 libxcb-shape.so.0.0.0        libxcb-xfixes.so.0.0.0 
 libxkbcommon-x11.so.0.0.0
libQt6Gui.so                libQt6QuickControls2Impl.so 
 libQt6QuickTemplates2.so        libxcb-keysyms.so  libxcb-shm.so     
           libxcb-xinerama.so
libQt6Gui.so.6              libQt6QuickControls2Impl.so.6 
 libQt6QuickTemplates2.so.6      libxcb-keysyms.so.1  libxcb-shm.so.0 
             libxcb-xinerama.so.0
libQt6Gui.so.6.1.3          libQt6QuickControls2Impl.so.6.1.3 
 libQt6QuickTemplates2.so.6.1.3  libxcb-keysyms.so.1.0.0 
 libxcb-shm.so.0.0.0          libxcb-xinerama.so.0.0.0
libQt6Network.so            libQt6QuickControls2.so  libQt6Widgets.so 
               libxcb-randr.so  libxcb.so                   
 libxcb-xinput.so
libQt6Network.so.6          libQt6QuickControls2.so.6 
 libQt6Widgets.so.6              libxcb-randr.so.0  libxcb.so.1       
           libxcb-xinput.so.0
libQt6Network.so.6.1.3      libQt6QuickControls2.so.6.1.3 
 libQt6Widgets.so.6.1.3          libxcb-randr.so.0.1.0 
 libxcb.so.1.1.0              libxcb-xinput.so.0.1.0



Thank you very much
Bhamu


On Wed, Feb 16, 2022 at 4:30 PM Gavin Abo  wrote:

With your offline install [1] command below, it will likely try to
install it in Intel's default location (/opt/intel) which is
typically for root permissions.

You would need to install it in a user directory that you have
user permission to.  That might be for example
/home/username/intel.  As seen at [2], the --install-dir option
may need to be added to your command:

bash ./l_HPCKit_p_2022.1.2.117_offline.sh
 -s -a --silent --eula
accept --install-dir /home/username/intel

According to [3], before executing the above command, you might
also need to set $HOME as well, for example in the terminal with:

export HOME=/home/username/intel

You may also need to ask your administrative staff what user
directories are available and what free disk space is available
for each of them.  For an all component install, the Intel webpage
at [4] shows upwards of about 30 GB (=24 GB  for components + 6 GB
temporary space) is needed. Though at [2], there is a --components
option that you might be able to use to install a minimized set of
components [5] such as Intel Fortran Compiler Classic
(intel.oneapi.lin.ifort-compiler) in the oneAPI HPC Toolkit and
Intel MKL (intel.oneapi.lin.mkl.devel) in the oneAPI Base Toolkit.

[1] https://www.youtube.com/watch?v=VC_ucczGR_Y
[2]

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-16 Thread Dr. K. C. Bhamu

Dear Gavin,
Thanks for your detailed reply.
I have followed your suggestion but the problem still persists.
I have three directories: installercache  oneapi  packagemanager

kcbhamu@kcbhamu:~$ls oneapi/installer/lib
libQt6Core5Compat.solibQt6QmlModels.so
libQt6QuickLayouts.so   libQt6XcbQpa.so  libxcb-render.so
  libxcb-sync.solibxcb-xkb.so
libQt6Core5Compat.so.6  libQt6QmlModels.so.6
libQt6QuickLayouts.so.6 libQt6XcbQpa.so.6libxcb-render.so.0
  libxcb-sync.so.1  libxcb-xkb.so.1
libQt6Core5Compat.so.6.1.3  libQt6QmlModels.so.6.1.3
libQt6QuickLayouts.so.6.1.3 libQt6XcbQpa.so.6.1.3
 libxcb-render.so.0.0.0   libxcb-sync.so.1.0.0  libxcb-xkb.so.1.0.0
libQt6Core.so   libQt6Qml.so
libQt6QuickShapes.solibxcb-icccm.so
 libxcb-render-util.solibxcb-util.solibxkbcommon.so
libQt6Core.so.6 libQt6Qml.so.6
libQt6QuickShapes.so.6  libxcb-icccm.so.4
 libxcb-render-util.so.0  libxcb-util.so.1  libxkbcommon.so.0
libQt6Core.so.6.1.3 libQt6Qml.so.6.1.3
libQt6QuickShapes.so.6.1.3  libxcb-icccm.so.4.0.0
 libxcb-render-util.so.0.0.0  libxcb-util.so.1.0.0
 libxkbcommon.so.0.0.0
libQt6DBus.so   libQt6QmlWorkerScript.so
libQt6Quick.so  libxcb-image.so  libxcb-shape.so
   libxcb-xfixes.so  libxkbcommon-x11.so
libQt6DBus.so.6 libQt6QmlWorkerScript.so.6
libQt6Quick.so.6libxcb-image.so.0libxcb-shape.so.0
   libxcb-xfixes.so.0libxkbcommon-x11.so.0
libQt6DBus.so.6.1.3 libQt6QmlWorkerScript.so.6.1.3
libQt6Quick.so.6.1.3libxcb-image.so.0.0.0
 libxcb-shape.so.0.0.0libxcb-xfixes.so.0.0.0
 libxkbcommon-x11.so.0.0.0
libQt6Gui.solibQt6QuickControls2Impl.so
 libQt6QuickTemplates2.solibxcb-keysyms.solibxcb-shm.so
   libxcb-xinerama.so
libQt6Gui.so.6  libQt6QuickControls2Impl.so.6
 libQt6QuickTemplates2.so.6  libxcb-keysyms.so.1  libxcb-shm.so.0
   libxcb-xinerama.so.0
libQt6Gui.so.6.1.3  libQt6QuickControls2Impl.so.6.1.3
 libQt6QuickTemplates2.so.6.1.3  libxcb-keysyms.so.1.0.0
 libxcb-shm.so.0.0.0  libxcb-xinerama.so.0.0.0
libQt6Network.solibQt6QuickControls2.so
 libQt6Widgets.solibxcb-randr.so  libxcb.so
   libxcb-xinput.so
libQt6Network.so.6  libQt6QuickControls2.so.6
 libQt6Widgets.so.6  libxcb-randr.so.0libxcb.so.1
   libxcb-xinput.so.0
libQt6Network.so.6.1.3  libQt6QuickControls2.so.6.1.3
 libQt6Widgets.so.6.1.3  libxcb-randr.so.0.1.0libxcb.so.1.1.0
   libxcb-xinput.so.0.1.0


Thank you very much
Bhamu


On Wed, Feb 16, 2022 at 4:30 PM Gavin Abo  wrote:

> With your offline install [1] command below, it will likely try to install
> it in Intel's default location (/opt/intel) which is typically for root
> permissions.
>
> You would need to install it in a user directory that you have user
> permission to.  That might be for example /home/username/intel.  As seen
> at [2], the --install-dir option may need to be added to your command:
>
> bash ./l_HPCKit_p_2022.1.2.117_offline.sh  -s -a --silent --eula accept 
> --install-dir
> /home/username/intel
>
> According to [3], before executing the above command, you might also need
> to set $HOME as well, for example in the terminal with:
>
> export HOME=/home/username/intel
>
> You may also need to ask your administrative staff what user directories
> are available and what free disk space is available for each of them.  For
> an all component install, the Intel webpage at [4] shows upwards of about
> 30 GB (=24 GB  for components + 6 GB temporary space) is needed.  Though at
> [2], there is a --components option that you might be able to use to
> install a minimized set of components [5] such as Intel Fortran Compiler
> Classic (intel.oneapi.lin.ifort-compiler) in the oneAPI HPC Toolkit and
> Intel MKL (intel.oneapi.lin.mkl.devel) in the oneAPI Base Toolkit.
> [1] https://www.youtube.com/watch?v=VC_ucczGR_Y
> [2]
> https://www.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-with-command-line.html
> [3]
> https://community.intel.com/t5/Intel-oneAPI-Registration/oneAPI-installation-fails/td-p/1299826
> [4]
> https://www.intel.com/content/www/us/en/developer/articles/system-requirements/intel-oneapi-base-toolkit-system-requirements.html
> [5] https://oneapi-src.github.io/oneapi-ci/#linux-web-installer
>
> On 2/15/2022 9:00 PM, Dr. K. C. Bhamu wrote:
>
> Dear Prof. Peter,
> I have tried to install oneapi but getting another error of SQL:
> bash ./l_HPCKit_p_2022.1.2.117_offline.sh  -s -a --silent --eula accept
> Checking system requirements...
> Done.
> Wait while the installer is preparing...
> Done.
> Launching the installer...
>

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-16 Thread Gavin Abo

With your offline install [1] command below, it will likely try to
install it in Intel's default location (/opt/intel) which is typically
for root permissions.

You would need to install it in a user directory that you have user
permission to. That might be for example /home/username/intel. As seen
at [2], the --install-dir option may need to be added to your command:

bash ./l_HPCKit_p_2022.1.2.117_offline.sh -s -a --silent --eula accept
--install-dir /home/username/intel

According to [3], before executing the above command, you might also
need to set $HOME as well, for example in the terminal with:

export HOME=/home/username/intel

You may also need to ask your administrative staff what user directories
are available and what free disk space is available for each of them.
For an all component install, the Intel webpage at [4] shows upwards of
about 30 GB (=24 GB for components + 6 GB temporary space) is needed.
Though at [2], there is a --components option that you might be able to
use to install a minimized set of components [5] such as Intel Fortran
Compiler Classic (intel.oneapi.lin.ifort-compiler) in the oneAPI HPC
Toolkit and Intel MKL (intel.oneapi.lin.mkl.devel) in the oneAPI Base
Toolkit.

[1] https://www.youtube.com/watch?v=VC_ucczGR_Y
[2]
https://www.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-with-command-line.html
[3]
https://community.intel.com/t5/Intel-oneAPI-Registration/oneAPI-installation-fails/td-p/1299826
[4]
https://www.intel.com/content/www/us/en/developer/articles/system-requirements/intel-oneapi-base-toolkit-system-requirements.html

[5] https://oneapi-src.github.io/oneapi-ci/#linux-web-installer

On 2/15/2022 9:00 PM, Dr. K. C. Bhamu wrote:

Dear Prof. Peter,
I have tried to install oneapi but getting another error of SQL:
bash ./l_HPCKit_p_2022.1.2.117_offline.sh
-s -a --silent --eula accept

Checking system requirements...
Done.
Wait while the installer is preparing...
Done.
Launching the installer...
Installer failed with the error Sqlite SQL execution failed.
#

and I do not see any compilers in oneapi directory.

#---
From SQL installation procedure, I see it needs a root access:
https://phoenixnap.com/kb/sql-server-linux

Any help will be appreciated.

Regards
Bhamu

On Mon, Feb 7, 2022 at 4:13 PM Peter Blaha
wrote:

You probably can install it. root is not required. Try it.

Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu:

Thanks Prof. Peter.

But unfortunately I can not install this version in cluster.
Admistrative staff also denied as they are moved on GPU so not
helping for CPU calculations.

Regards
Bhamu

On Mon, Feb 7, 2022, 7:27 PM Peter Blaha
wrote:

It does not work with an old compiler.

The intel compiler is now free.

Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:

A gentle reminder for the help.

Regards
Bhamu

On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu
wrote:

Dear Experts,
I am facing an issue [1] with a recent version of Wien2k
installation with Fortran v.15 "composer_xe_2015.2.164".
Earlier reported issue was resolved by upgrading the
Fortran version.
But for me, I have no choice of updating the
intel compilers.

Could someone please help me to resolve this issue?

[1].

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html

Please let me know what else information you need.

Regards
Bhamu
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-15 Thread Dr. K. C. Bhamu

Dear Prof. Peter,
I have tried to install oneapi but getting another error of SQL:
bash ./l_HPCKit_p_2022.1.2.117_offline.sh  -s -a --silent --eula accept
Checking system requirements...
Done.
Wait while the installer is preparing...
Done.
Launching the installer...
Installer failed with the error Sqlite SQL execution failed.
#

and I do not see any compilers in oneapi directory.

#---
>From SQL installation procedure, I see it needs a root access:
https://phoenixnap.com/kb/sql-server-linux


Any help will be appreciated.

Regards
Bhamu





On Mon, Feb 7, 2022 at 4:13 PM Peter Blaha 
wrote:

> You probably can install it. root is not required. Try it.
> Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu:
>
> Thanks Prof. Peter.
>
> But unfortunately I can not install this version in cluster. Admistrative
> staff also denied as they are moved on GPU so not helping for CPU
> calculations.
>
>
> Regards
> Bhamu
>
> On Mon, Feb 7, 2022, 7:27 PM Peter Blaha 
> wrote:
>
>> It does not work with an old compiler.
>>
>> The intel compiler is now free.
>> Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:
>>
>> A gentle reminder for the help.
>>
>>
>> Regards
>> Bhamu
>>
>> On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu 
>> wrote:
>>
>>> Dear Experts,
>>> I am facing an issue [1] with a recent version of Wien2k installation
>>> with Fortran v.15 "composer_xe_2015.2.164".
>>> Earlier reported issue was resolved by upgrading the Fortran version.
>>> But for me, I have no choice of updating the intel compilers.
>>>
>>> Could someone please help me to resolve this issue?
>>>
>>> [1].
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html
>>>
>>> Please let me know what else information you need.
>>>
>>> Regards
>>> Bhamu
>>>
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://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
>>
>> --
>> ---
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>> Phone: +43-158801165300
>> Email: peter.bl...@tuwien.ac.at
>> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
>> -
>>
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>
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> SEARCH the MAILING-LIST at:  
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>
> --
> ---
> 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
> -
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Dr. K. C. Bhamu

Thank you very much.
I will try it and let you know.


Bhamu

On Mon, Feb 7, 2022 at 4:13 PM Peter Blaha 
wrote:

> You probably can install it. root is not required. Try it.
> Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu:
>
> Thanks Prof. Peter.
>
> But unfortunately I can not install this version in cluster. Admistrative
> staff also denied as they are moved on GPU so not helping for CPU
> calculations.
>
>
> Regards
> Bhamu
>
> On Mon, Feb 7, 2022, 7:27 PM Peter Blaha 
> wrote:
>
>> It does not work with an old compiler.
>>
>> The intel compiler is now free.
>> Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:
>>
>> A gentle reminder for the help.
>>
>>
>> Regards
>> Bhamu
>>
>> On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu 
>> wrote:
>>
>>> Dear Experts,
>>> I am facing an issue [1] with a recent version of Wien2k installation
>>> with Fortran v.15 "composer_xe_2015.2.164".
>>> Earlier reported issue was resolved by upgrading the Fortran version.
>>> But for me, I have no choice of updating the intel compilers.
>>>
>>> Could someone please help me to resolve this issue?
>>>
>>> [1].
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html
>>>
>>> Please let me know what else information you need.
>>>
>>> Regards
>>> Bhamu
>>>
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://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
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>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> ___
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> 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
> -
>
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Peter Blaha


You probably can install it. root is not required. Try it.

Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu:

Thanks Prof. Peter.

But unfortunately I can not install this version in cluster. 
Admistrative staff also denied as they are moved on GPU so not helping 
for CPU calculations.



Regards
Bhamu

On Mon, Feb 7, 2022, 7:27 PM Peter Blaha 
 wrote:


It does not work with an old compiler.

The intel compiler is now free.

Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:

A gentle reminder for the help.


Regards
Bhamu

On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu
 wrote:

Dear Experts,
I am facing an issue [1] with a recent version of Wien2k
installation with Fortran v.15 "composer_xe_2015.2.164".
Earlier reported issue was resolved by upgrading the Fortran
version.
But for me, I have no choice of updating the intel compilers.

Could someone please help me to resolve this issue?

[1].

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html

Please let me know what else information you need.

Regards
Bhamu


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-- 
---

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

-

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--
---
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

-
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Dr. K. C. Bhamu

Thanks Prof. Peter.

But unfortunately I can not install this version in cluster. Admistrative
staff also denied as they are moved on GPU so not helping for CPU
calculations.


Regards
Bhamu

On Mon, Feb 7, 2022, 7:27 PM Peter Blaha 
wrote:

> It does not work with an old compiler.
>
> The intel compiler is now free.
> Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:
>
> A gentle reminder for the help.
>
>
> Regards
> Bhamu
>
> On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu 
> wrote:
>
>> Dear Experts,
>> I am facing an issue [1] with a recent version of Wien2k installation
>> with Fortran v.15 "composer_xe_2015.2.164".
>> Earlier reported issue was resolved by upgrading the Fortran version.
>> But for me, I have no choice of updating the intel compilers.
>>
>> Could someone please help me to resolve this issue?
>>
>> [1].
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html
>>
>> Please let me know what else information you need.
>>
>> Regards
>> Bhamu
>>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://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
>
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Peter Blaha


It does not work with an old compiler.

The intel compiler is now free.

Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:

A gentle reminder for the help.


Regards
Bhamu

On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu  
wrote:


Dear Experts,
I am facing an issue [1] with a recent version of Wien2k
installation with Fortran v.15 "composer_xe_2015.2.164".
Earlier reported issue was resolved by upgrading the Fortran version.
But for me, I have no choice of updating the intel compilers.

Could someone please help me to resolve this issue?

[1].
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html

Please let me know what else information you need.

Regards
Bhamu


___
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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

-
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Dr. K. C. Bhamu

A gentle reminder for the help.


Regards
Bhamu

On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu  wrote:

> Dear Experts,
> I am facing an issue [1] with a recent version of Wien2k installation with
> Fortran v.15 "composer_xe_2015.2.164".
> Earlier reported issue was resolved by upgrading the Fortran version.
> But for me, I have no choice of updating the intel compilers.
>
> Could someone please help me to resolve this issue?
>
> [1].
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html
>
> Please let me know what else information you need.
>
> Regards
> Bhamu
>
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[Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-03 Thread Dr. K. C. Bhamu

Dear Experts,
I am facing an issue [1] with a recent version of Wien2k installation with
Fortran v.15 "composer_xe_2015.2.164".
Earlier reported issue was resolved by upgrading the Fortran version.
But for me, I have no choice of updating the intel compilers.

Could someone please help me to resolve this issue?

[1].
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html

Please let me know what else information you need.

Regards
Bhamu
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Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

[Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

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