Re: [Wien] parallel ssh error

[Indranil mal]

Respected Sir, As per Your suggestion I have done the single process with
one iteration successfully encountered no issue in all the nodes. However
in parallel running facing the same  error

grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
 LAPW0 END
hup: Command not found.

Previously I was doing a mistake with user name and home directory now
in all the pc the user name and the home directory is same
(/home/vlsi) is same and the working directory is accessible from
every node.

 (ls -l $WIENROOT/lapw1c
-rwxr-xr-x 1 vlsi vlsi 2151824 Sep 26 02:41 /servernode01/lapw1c) this
reflects in all the pcs.




On Thu, Sep 26, 2019 at 1:27 PM Peter Blaha 
wrote:

> First of all, one of the errors was: lapw1c: command not found
>
> You showed us only the existence of "lapw1", not "lapw1c" with the ls
> commands.
>
> However, since you also have:  fixerror_lapw: command not found
>
> I don't think that this is the problem.
>
> -
> I'm more concerned about the different usernames/owners of lapw1 on
> different computers.
> It is not important who owns $WIENROOT/*, as long as everybody has r-x
> permissions.
>
> However, what is your username and your home-directory on the different
> machines ? It must be the same ! And do you have access to the actual
> working directory ?
> In what directory did you start the calculations?
> Is it a directory called "Parallel" ? What is the full path of that on
> every computer (/casenode1/Parallel ?)
> --
>
> First check would be:
>
> On vlsi1 change into the working directory (Parallel ?) and run one
> iteration without parallelization:   run -i 1
>
> then login to   ssh vsli2 (passwordless), cd into "Parallel" and do
> another non-parallel cycle.  Does it work ?
> ---
>
>
> On 9/26/19 11:48 AM, Indranil mal wrote:
> > Dear developers and users
> >  I have 5 individual Linux
> > (Ubuntu) pc with intel i7 octa core processors and 16GB RAM in each
> > connected via a 1GBps LAN.  password less ssh working properly. I have
> > installed WIEN2K 19 in the one machine (M1 server) in the directory
> > "/servernode1" and the case directory is "/casenode1"  and through NFS I
> > have mounted the "servernode1", and "casenode1" in other four pcs with
> > same name local folders ("servernode1", and "casenode1") in them. I have
> > installed ,intel compilers, libxc, fftw, elpa in all the nodes
> > individually. I have manually edited the bash file  $WIENROOT path and
> > case directory and the WIEN2K options file. Keep all the value same in
> > all the client nodes as it is in the server node.
> >
> > alias cdw="cd /casenode1"
> > export OMP_NUM_THREADS=4
> > #export LD_LIBRARY_PATH=.
> > export EDITOR="emacs"
> > export SCRATCH=./
> > export WIENROOT=/servernode1
> > export W2WEB_CASE_BASEDIR=/casenode1
> > export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
> >
> > Now when I am doing parallel calculations with all the client nodes in
> > machine file ,
> > # k-points are left, they will be distributed to the
> residual-machine_name.
> > #
> > 1:vlsi1
> > 1:vlsi2
> > 1:vlsi3
> > 1:vlsi4
> >
> > granularity:1
> > extrafine:1
> > #
> >
> >
> > and getting the following error
> >
> > grep: *scf1*: No such file or directory
> > cp: cannot stat '.in.tmp': No such file or directory
> > FERMI - Error
> > grep: *scf1*: No such file or directory
> > Parallel.scf1_1: No such file or directory.
> > bash: fixerror_lapw: command not found
> > bash: lapw1c: command not found
> > bash: fixerror_lapw: command not found
> > bash: lapw1c: command not found
> >   LAPW0 END
> > hup: Command not found.
> >
> > ###Error file lapw2 error
> >   'LAPW2' - can't open unit: 30
> >   'LAPW2' -filename: Parallel.energy_1
> > **  testerror: Error in Parallel LAPW2
> >
> > I have checked the with " ls -l $WIENROOT/lapw1" as suggested in the
> > previous mailing list and got the
> > -rwxr-xr-x 1 vlsi vlsi 2139552 Sep 26 02:41 /servernode1/lapw1 for
> > server (vlsi is the user name in server)
> > -rwxr-xr-x 1 vlsi1 vlsi1 2139552 Sep 26 02:41 /servernode1/lapw1 (in
> > node1 the user name is vlsi1)
> > -rwxr-xr-x 1 vlsi2 vlsi2 2139552 Sep 26 02:41 /servernode1/lapw1 (in
> > node2 the user name is vlsi2)
> > please help

Re: [Wien] Using fold2Bloch for the path perpendicular to G-K

[Oleg Rubel]

Dear Artem,

thanks for sharing the modification.

use it for non-symmetric paths. When I choose the path: [-4/3; 2/3; 1/2] 
– [-1/3; 2/3;1/2] – [2/3;2/3;1/2]
in fold.m and use obtained k-points for forming .klist_band, ubs_dots.m 
cannot find any k-points on


There are 2 reasons:

1) f2b will bring all k-points after unfolding within the range of 
[-1/2, +1/2]. So you will not see the point -4/3 or 2/3 for that reason. 
If you want to see them, you would need to adapt the plotting script by 
adding periodic images of the BZ to fulfill the need.


2) It is not always possible to put a k point on the path exactly due to 
the numerical precision. In your case it is related to the divisor (600 
you selected, but I would suggest going higher). The code looks for k 
points on the path by measuring their distance to the path and applying 
this if statement:

if dist < eps % k-point is on the path
Here 'eps' is a small number (numerical precision). With the coarse 
divisor you can easily miss the path. Perhaps you can then play with 
this if statement and give a larger value instead of eps, but it cannot 
be greater than the distance between k points on the path.



Best regards
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
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Re: [Wien] GW calculations using FHI or GAP2?

[tran]

Hi,

Yes GAP2 is a new version of FHI-gap and you should use it.
The link to download it is on this page (scroll down to "Obtain GAP2"):
http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html

It works only via the command line.

F. Tran


On Thursday 2019-09-26 16:23, Eesha Andharia wrote:


Date: Thu, 26 Sep 2019 16:23:48
From: Eesha Andharia 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] GW calculations using FHI or GAP2?

Hi,  I want to perform GW calculation on Wein2k DFT values.
Now, I am more confused. Should I use FHI gap or GAP2? Is GAP2 a new verion of 
FHI gap?

Further if these are freely available, I do not see download link on any of 
their websites.

Also, can I use FHI gap or GAP2 with w2web graphical interface? Or it has to be 
on the command line?

Awaiting your reply.

Yours sincerely,
Eesha

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Re: [Wien] Using fold2Bloch for the path perpendicular to G-K

[Артем Тарасов]

Dear Oleg,
thank you very much for your reply.

Actually I have already made some quick fixes in the script of your utility for 
folding a k-path 
to use it with Wien2k. I successfully applied it for unfolding the GKM path, 
but I cannot
use it for non-symmetric paths. When I choose the path: [-4/3; 2/3; 1/2] – 
[-1/3; 2/3;1/2] – [2/3;2/3;1/2]
in fold.m and use obtained k-points for forming .klist_band, ubs_dots.m cannot 
find any k-points on
this path in the final .f2b file. What can I do wrong?

Best regards,
Artem.


fold_red.m
Description: Binary data
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[Wien] GW calculations using FHI or GAP2?

[Eesha Andharia]

Hi,
  I want to perform GW calculation on Wein2k DFT values.
Now, I am more confused. Should I use FHI gap or GAP2? Is GAP2 a new verion
of FHI gap?

Further if these are freely available, I do not see download link on any of
their websites.

Also, can I use FHI gap or GAP2 with w2web graphical interface? Or it has
to be on the command line?

Awaiting your reply.

Yours sincerely,
Eesha
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Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Dr. K. C. Bhamu]

hmmm,

Thanks Prof. Marks for suggesting to try a manual approach and I found one
case_scf* was missing.

I managed many calculations with a script so in the problematic case,
tetra__-4.0* calculations terminated incorrectly.
Now, I managed the calculations.

Thank you very much.

Regards
Bhamu



On Thu, Sep 26, 2019 at 6:39 PM Dr. K. C. Bhamu  wrote:

> Thank you Prof. Gerhard and Marks,
> I am checking the calculations manually and preparing *ene and *lat files.
> I see some files are missing.
> Will update here for final conclusions, what mistake I did.
> Regards
> Bhamu
>
>
>
> On Thu, Sep 26, 2019 at 6:32 PM Fecher, Gerhard 
> wrote:
>
>> Dear Bahmu,
>> there are no changes in SRC_elast since 2013 (most are from 2002 !) that
>> is, it should not matter which version one uses (supposed they are compiled
>> correctly)
>>
>> ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
>> shows that a problem in anaelast appears when trying to fit the data for
>> tetra (maybe later for rhomb, too)
>>
>> this means your tetra.lat and/or tera.ene files have a problem (and/or
>> rhomb.ene and/or rhomb.lat)
>> they should be created by the ana_elast_lapw script (not by the anaelast
>> program !)
>> the existence of eos.xxx files only is not enough !
>>
>> Do all necessary files exist and are all names and directories correct ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> 
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> 
>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr.
>> K. C. Bhamu [kcbham...@gmail.com]
>> Gesendet: Donnerstag, 26. September 2019 14:39
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] some one using elast package can help me [INVALID
>> INPUT PARAMETER]
>>
>> Yes, I  also doubt about energy but I could not find any energy related
>> issue.
>> Also, switching over Wien2k_18.2 is not an issue as other cases are
>> working fine.
>> Please find the data directory here
>> https://we.tl/t-2d5o1Tp9e2
>>
>> Regards
>> Bhamu
>>
>>
>> On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks > > wrote:
>> Probably you have some incorrect energies or something else is wrong in
>> one or more of your calculations. It might be that there is a format
>> problem; if you used 19.1 to calculate use the 19.1 elastic package. And/or
>> switch to only using 18.2. I suggest that you plot the values by hand,
>> which may also indicate the problem.
>>
>> Without the actual values you used I doubt that anyone can help you much
>> more than this. They would need to replicate the problem in order to solve
>> it.
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu
>>
>> On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu > kcbham...@gmail.com>> wrote:
>> Dear Wien2k users,
>>
>> I am facing this issue, INVALID INPUT PARAMETER,  first time and I could
>> not figure it out how to solve this problem.
>> I run a elastic calculation with very recent version of Wien2k and then
>> tried to fit the data with Wien2k_18.2.
>> For one case I do not see any issue but for another case (225 SG for both
>> the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit,
>> tetra.strain, and tetra.fit in the */results/output data.
>> my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output
>> seems okay to me.
>> The */results/*struct files are correctly read from its home dir (one
>> step own dir).
>> I compared the case with another case which has been compiled with no
>> error/warning and I see no data file is missing.
>>
>>
>> The message on screen I am getting is
>>
>>
>> eos_
>> tetra_
>> rhomb_
>>  ***
>>  ***
>>   We are calculating elastic tensor for
>>  F Cubic phase:
>>blebleble
>>   At volume:
>>   1066.03 bohr^3 per formula
>>  ***
>>  ***
>>
>>
>>  *
>> Birch Murnaghan fit done
>>
>> At volume=   1066.03 bohr^3
>> Pressure is: 0.12 a.u. or   0.178 GPa
>> Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
>>  *
>>
>> Hit return to continue
>>
>>  ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
>>  ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
>>  *  INVALID INPUT PARAMETER.
>>  *  ERROR NUMBER = 2
>>  *
>>  ***END OF MESSAGE
>>
>>  ***JOB ABORT 

Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Dr. K. C. Bhamu]

Thank you Prof. Gerhard and Marks,
I am checking the calculations manually and preparing *ene and *lat files.
I see some files are missing.
Will update here for final conclusions, what mistake I did.
Regards
Bhamu



On Thu, Sep 26, 2019 at 6:32 PM Fecher, Gerhard  wrote:

> Dear Bahmu,
> there are no changes in SRC_elast since 2013 (most are from 2002 !) that
> is, it should not matter which version one uses (supposed they are compiled
> correctly)
>
> ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
> shows that a problem in anaelast appears when trying to fit the data for
> tetra (maybe later for rhomb, too)
>
> this means your tetra.lat and/or tera.ene files have a problem (and/or
> rhomb.ene and/or rhomb.lat)
> they should be created by the ana_elast_lapw script (not by the anaelast
> program !)
> the existence of eos.xxx files only is not enough !
>
> Do all necessary files exist and are all names and directories correct ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Donnerstag, 26. September 2019 14:39
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] some one using elast package can help me [INVALID
> INPUT PARAMETER]
>
> Yes, I  also doubt about energy but I could not find any energy related
> issue.
> Also, switching over Wien2k_18.2 is not an issue as other cases are
> working fine.
> Please find the data directory here
> https://we.tl/t-2d5o1Tp9e2
>
> Regards
> Bhamu
>
>
> On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks  > wrote:
> Probably you have some incorrect energies or something else is wrong in
> one or more of your calculations. It might be that there is a format
> problem; if you used 19.1 to calculate use the 19.1 elastic package. And/or
> switch to only using 18.2. I suggest that you plot the values by hand,
> which may also indicate the problem.
>
> Without the actual values you used I doubt that anyone can help you much
> more than this. They would need to replicate the problem in order to solve
> it.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu  kcbham...@gmail.com>> wrote:
> Dear Wien2k users,
>
> I am facing this issue, INVALID INPUT PARAMETER,  first time and I could
> not figure it out how to solve this problem.
> I run a elastic calculation with very recent version of Wien2k and then
> tried to fit the data with Wien2k_18.2.
> For one case I do not see any issue but for another case (225 SG for both
> the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit,
> tetra.strain, and tetra.fit in the */results/output data.
> my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output
> seems okay to me.
> The */results/*struct files are correctly read from its home dir (one step
> own dir).
> I compared the case with another case which has been compiled with no
> error/warning and I see no data file is missing.
>
>
> The message on screen I am getting is
>
>
> eos_
> tetra_
> rhomb_
>  ***
>  ***
>   We are calculating elastic tensor for
>  F Cubic phase:
>blebleble
>   At volume:
>   1066.03 bohr^3 per formula
>  ***
>  ***
>
>
>  *
> Birch Murnaghan fit done
>
> At volume=   1066.03 bohr^3
> Pressure is: 0.12 a.u. or   0.178 GPa
> Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
>  *
>
> Hit return to continue
>
>  ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
>  ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
>  *  INVALID INPUT PARAMETER.
>  *  ERROR NUMBER = 2
>  *
>  ***END OF MESSAGE
>
>  ***JOB ABORT DUE TO UNRECOVERED ERROR.
> 0  ERROR MESSAGE SUMMARY
>  LIBRARYSUBROUTINE MESSAGE START NERR LEVEL COUNT
>  SLATEC DPOLFT INVALID INPUT PARAME 2 1 1
>
>
> **
>  Plotting results 
> **
>
> press RETURN to continue
>
> Do you want a hardcopy? (y/N)
> press RETURN to continue
> "tempor", line 4: warning: Cannot find or open file "tetra.strain"
> "tempor", 

Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Fecher, Gerhard]

Dear Bahmu,
there are no changes in SRC_elast since 2013 (most are from 2002 !) that is, it 
should not matter which version one uses (supposed they are compiled correctly)

***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
shows that a problem in anaelast appears when trying to fit the data for tetra 
(maybe later for rhomb, too)

this means your tetra.lat and/or tera.ene files have a problem (and/or 
rhomb.ene and/or rhomb.lat) 
they should be created by the ana_elast_lapw script (not by the anaelast 
program !)
the existence of eos.xxx files only is not enough !

Do all necessary files exist and are all names and directories correct ? 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Donnerstag, 26. September 2019 14:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] some one using elast package can help me [INVALID INPUT 
PARAMETER]

Yes, I  also doubt about energy but I could not find any energy related issue.
Also, switching over Wien2k_18.2 is not an issue as other cases are working 
fine.
Please find the data directory here
https://we.tl/t-2d5o1Tp9e2

Regards
Bhamu


On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
Probably you have some incorrect energies or something else is wrong in one or 
more of your calculations. It might be that there is a format problem; if you 
used 19.1 to calculate use the 19.1 elastic package. And/or switch to only 
using 18.2. I suggest that you plot the values by hand, which may also indicate 
the problem.

Without the actual values you used I doubt that anyone can help you much more 
than this. They would need to replicate the problem in order to solve it.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu 
mailto:kcbham...@gmail.com>> wrote:
Dear Wien2k users,

I am facing this issue, INVALID INPUT PARAMETER,  first time and I could not 
figure it out how to solve this problem.
I run a elastic calculation with very recent version of Wien2k and then tried 
to fit the data with Wien2k_18.2.
For one case I do not see any issue but for another case (225 SG for both the 
case), ana_elast_lapw is not generating rhomb.strain rhomb.fit, tetra.strain, 
and tetra.fit in the */results/output data.
my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output seems 
okay to me.
The */results/*struct files are correctly read from its home dir (one step own 
dir).
I compared the case with another case which has been compiled with no 
error/warning and I see no data file is missing.


The message on screen I am getting is


eos_
tetra_
rhomb_
 ***
 ***
  We are calculating elastic tensor for
 F Cubic phase:
   blebleble
  At volume:
  1066.03 bohr^3 per formula
 ***
 ***


 *
Birch Murnaghan fit done

At volume=   1066.03 bohr^3
Pressure is: 0.12 a.u. or   0.178 GPa
Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
 *

Hit return to continue

 ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
 ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
 *  INVALID INPUT PARAMETER.
 *  ERROR NUMBER = 2
 *
 ***END OF MESSAGE

 ***JOB ABORT DUE TO UNRECOVERED ERROR.
0  ERROR MESSAGE SUMMARY
 LIBRARYSUBROUTINE MESSAGE START NERR LEVEL COUNT
 SLATEC DPOLFT INVALID INPUT PARAME 2 1 1


**
 Plotting results 
**

press RETURN to continue

Do you want a hardcopy? (y/N)
press RETURN to continue
"tempor", line 4: warning: Cannot find or open file "tetra.strain"
"tempor", line 4: warning: Cannot find or open file "tetra.fit"
"tempor", line 4: No data in plot

Do you want a hardcopy? (y/N)
press RETURN to continue
"tempor", line 4: warning: Cannot find or open file "rhomb.strain"
"tempor", line 4: warning: Cannot find or open file "rhomb.fit"
"tempor", line 4: No data in plot

Do you want a hardcopy? (y/N)
mv: No match.


Any help will be appreciated.

Regards
Bhamu
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Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Dr. K. C. Bhamu]

Yes, I  also doubt about energy but I could not find any energy related
issue.
Also, switching over Wien2k_18.2 is not an issue as other cases are working
fine.
Please find the data directory here
https://we.tl/t-2d5o1Tp9e2

Regards
Bhamu


On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks 
wrote:

> Probably you have some incorrect energies or something else is wrong in
> one or more of your calculations. It might be that there is a format
> problem; if you used 19.1 to calculate use the 19.1 elastic package. And/or
> switch to only using 18.2. I suggest that you plot the values by hand,
> which may also indicate the problem.
>
> Without the actual values you used I doubt that anyone can help you much
> more than this. They would need to replicate the problem in order to solve
> it.
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu  wrote:
>
>> Dear Wien2k users,
>>
>> I am facing this issue, INVALID INPUT PARAMETER,  first time and I could
>> not figure it out how to solve this problem.
>> I run a elastic calculation with very recent version of Wien2k and then
>> tried to fit the data with Wien2k_18.2.
>> For one case I do not see any issue but for another case (225 SG for both
>> the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit,
>> tetra.strain, and tetra.fit in the */results/output data.
>> my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output
>> seems okay to me.
>> The */results/*struct files are correctly read from its home dir (one
>> step own dir).
>> I compared the case with another case which has been compiled with no
>> error/warning and I see no data file is missing.
>>
>>
>> The message on screen I am getting is
>>
>>
>> eos_
>> tetra_
>> rhomb_
>>  ***
>>  ***
>>   We are calculating elastic tensor for
>>  F Cubic phase:
>>blebleble
>>
>>   At volume:
>>   1066.03 bohr^3 per formula
>>  ***
>>  ***
>>
>>
>>  *
>> Birch Murnaghan fit done
>>
>> At volume=   1066.03 bohr^3
>> Pressure is: 0.12 a.u. or   0.178 GPa
>> Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
>>  *
>>
>> Hit return to continue
>>
>>  ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
>>  ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
>>  *  INVALID INPUT PARAMETER.
>>  *  ERROR NUMBER = 2
>>  *
>>  ***END OF MESSAGE
>>
>>  ***JOB ABORT DUE TO UNRECOVERED ERROR.
>> 0  ERROR MESSAGE SUMMARY
>>  LIBRARYSUBROUTINE MESSAGE START NERR LEVEL COUNT
>>  SLATEC DPOLFT INVALID INPUT PARAME 2 1 1
>>
>>
>> **
>>  Plotting results 
>> **
>>
>> press RETURN to continue
>>
>> Do you want a hardcopy? (y/N)
>> press RETURN to continue
>> "tempor", line 4: warning: Cannot find or open file "tetra.strain"
>> "tempor", line 4: warning: Cannot find or open file "tetra.fit"
>> "tempor", line 4: No data in plot
>>
>> Do you want a hardcopy? (y/N)
>> press RETURN to continue
>> "tempor", line 4: warning: Cannot find or open file "rhomb.strain"
>> "tempor", line 4: warning: Cannot find or open file "rhomb.fit"
>> "tempor", line 4: No data in plot
>>
>> Do you want a hardcopy? (y/N)
>> mv: No match.
>>
>>
>> Any help will be appreciated.
>>
>> Regards
>> Bhamu
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=lijmPdgURKLG8Jg1yGYgJRKN7TbUVllHL7wEWICSZmw=gjgKXw7in4dU-_DyiwF-R7H3gKY4B9D-KSSWbKLD91Q=
>> SEARCH the MAILING-LIST at:
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=lijmPdgURKLG8Jg1yGYgJRKN7TbUVllHL7wEWICSZmw=Vb3tfWjMcKdmWWVWWIWDcyaWASQGOLlpnMatgIrn_GU=
>>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Laurence Marks]

Probably you have some incorrect energies or something else is wrong in one
or more of your calculations. It might be that there is a format problem;
if you used 19.1 to calculate use the 19.1 elastic package. And/or switch
to only using 18.2. I suggest that you plot the values by hand, which may
also indicate the problem.

Without the actual values you used I doubt that anyone can help you much
more than this. They would need to replicate the problem in order to solve
it.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu  wrote:

> Dear Wien2k users,
>
> I am facing this issue, INVALID INPUT PARAMETER,  first time and I could
> not figure it out how to solve this problem.
> I run a elastic calculation with very recent version of Wien2k and then
> tried to fit the data with Wien2k_18.2.
> For one case I do not see any issue but for another case (225 SG for both
> the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit,
> tetra.strain, and tetra.fit in the */results/output data.
> my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output
> seems okay to me.
> The */results/*struct files are correctly read from its home dir (one step
> own dir).
> I compared the case with another case which has been compiled with no
> error/warning and I see no data file is missing.
>
>
> The message on screen I am getting is
>
>
> eos_
> tetra_
> rhomb_
>  ***
>  ***
>   We are calculating elastic tensor for
>  F Cubic phase:
>blebleble
>
>   At volume:
>   1066.03 bohr^3 per formula
>  ***
>  ***
>
>
>  *
> Birch Murnaghan fit done
>
> At volume=   1066.03 bohr^3
> Pressure is: 0.12 a.u. or   0.178 GPa
> Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
>  *
>
> Hit return to continue
>
>  ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
>  ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
>  *  INVALID INPUT PARAMETER.
>  *  ERROR NUMBER = 2
>  *
>  ***END OF MESSAGE
>
>  ***JOB ABORT DUE TO UNRECOVERED ERROR.
> 0  ERROR MESSAGE SUMMARY
>  LIBRARYSUBROUTINE MESSAGE START NERR LEVEL COUNT
>  SLATEC DPOLFT INVALID INPUT PARAME 2 1 1
>
>
> **
>  Plotting results 
> **
>
> press RETURN to continue
>
> Do you want a hardcopy? (y/N)
> press RETURN to continue
> "tempor", line 4: warning: Cannot find or open file "tetra.strain"
> "tempor", line 4: warning: Cannot find or open file "tetra.fit"
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)
> press RETURN to continue
> "tempor", line 4: warning: Cannot find or open file "rhomb.strain"
> "tempor", line 4: warning: Cannot find or open file "rhomb.fit"
> "tempor", line 4: No data in plot
>
> Do you want a hardcopy? (y/N)
> mv: No match.
>
>
> Any help will be appreciated.
>
> Regards
> Bhamu
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=lijmPdgURKLG8Jg1yGYgJRKN7TbUVllHL7wEWICSZmw=gjgKXw7in4dU-_DyiwF-R7H3gKY4B9D-KSSWbKLD91Q=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=lijmPdgURKLG8Jg1yGYgJRKN7TbUVllHL7wEWICSZmw=Vb3tfWjMcKdmWWVWWIWDcyaWASQGOLlpnMatgIrn_GU=
>
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[Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Dr. K. C. Bhamu]

Dear Wien2k users,

I am facing this issue, INVALID INPUT PARAMETER,  first time and I could
not figure it out how to solve this problem.
I run a elastic calculation with very recent version of Wien2k and then
tried to fit the data with Wien2k_18.2.
For one case I do not see any issue but for another case (225 SG for both
the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit,
tetra.strain, and tetra.fit in the */results/output data.
my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output
seems okay to me.
The */results/*struct files are correctly read from its home dir (one step
own dir).
I compared the case with another case which has been compiled with no
error/warning and I see no data file is missing.


The message on screen I am getting is


eos_
tetra_
rhomb_
 ***
 ***
  We are calculating elastic tensor for
 F Cubic phase:
   blebleble

  At volume:
  1066.03 bohr^3 per formula
 ***
 ***


 *
Birch Murnaghan fit done

At volume=   1066.03 bohr^3
Pressure is: 0.12 a.u. or   0.178 GPa
Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
 *

Hit return to continue

 ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
 ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
 *  INVALID INPUT PARAMETER.
 *  ERROR NUMBER = 2
 *
 ***END OF MESSAGE

 ***JOB ABORT DUE TO UNRECOVERED ERROR.
0  ERROR MESSAGE SUMMARY
 LIBRARYSUBROUTINE MESSAGE START NERR LEVEL COUNT
 SLATEC DPOLFT INVALID INPUT PARAME 2 1 1


**
 Plotting results 
**

press RETURN to continue

Do you want a hardcopy? (y/N)
press RETURN to continue
"tempor", line 4: warning: Cannot find or open file "tetra.strain"
"tempor", line 4: warning: Cannot find or open file "tetra.fit"
"tempor", line 4: No data in plot

Do you want a hardcopy? (y/N)
press RETURN to continue
"tempor", line 4: warning: Cannot find or open file "rhomb.strain"
"tempor", line 4: warning: Cannot find or open file "rhomb.fit"
"tempor", line 4: No data in plot

Do you want a hardcopy? (y/N)
mv: No match.


Any help will be appreciated.

Regards
Bhamu
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Re: [Wien] parallel ssh error

[Peter Blaha]

First of all, one of the errors was: lapw1c: command not found

You showed us only the existence of "lapw1", not "lapw1c" with the ls 
commands.


However, since you also have:  fixerror_lapw: command not found

I don't think that this is the problem.

-
I'm more concerned about the different usernames/owners of lapw1 on 
different computers.
It is not important who owns $WIENROOT/*, as long as everybody has r-x 
permissions.


However, what is your username and your home-directory on the different 
machines ? It must be the same ! And do you have access to the actual 
working directory ?

In what directory did you start the calculations?
Is it a directory called "Parallel" ? What is the full path of that on 
every computer (/casenode1/Parallel ?)

--

First check would be:

On vlsi1 change into the working directory (Parallel ?) and run one 
iteration without parallelization:   run -i 1


then login to   ssh vsli2 (passwordless), cd into "Parallel" and do 
another non-parallel cycle.  Does it work ?

---


On 9/26/19 11:48 AM, Indranil mal wrote:

Dear developers and users
     I have 5 individual Linux 
(Ubuntu) pc with intel i7 octa core processors and 16GB RAM in each 
connected via a 1GBps LAN.  password less ssh working properly. I have 
installed WIEN2K 19 in the one machine (M1 server) in the directory 
"/servernode1" and the case directory is "/casenode1"  and through NFS I 
have mounted the "servernode1", and "casenode1" in other four pcs with 
same name local folders ("servernode1", and "casenode1") in them. I have 
installed ,intel compilers, libxc, fftw, elpa in all the nodes 
individually. I have manually edited the bash file  $WIENROOT path and 
case directory and the WIEN2K options file. Keep all the value same in 
all the client nodes as it is in the server node.


alias cdw="cd /casenode1"
export OMP_NUM_THREADS=4
#export LD_LIBRARY_PATH=.
export EDITOR="emacs"
export SCRATCH=./
export WIENROOT=/servernode1
export W2WEB_CASE_BASEDIR=/casenode1
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin

Now when I am doing parallel calculations with all the client nodes in 
machine file ,

# k-points are left, they will be distributed to the residual-machine_name.
#
1:vlsi1
1:vlsi2
1:vlsi3
1:vlsi4

granularity:1
extrafine:1
#


and getting the following error

grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
bash: lapw1c: command not found
  LAPW0 END
hup: Command not found.

###Error file lapw2 error
  'LAPW2' - can't open unit: 30
  'LAPW2' -        filename: Parallel.energy_1
**  testerror: Error in Parallel LAPW2

I have checked the with " ls -l $WIENROOT/lapw1" as suggested in the 
previous mailing list and got the
-rwxr-xr-x 1 vlsi vlsi 2139552 Sep 26 02:41 /servernode1/lapw1 for 
server (vlsi is the user name in server)
-rwxr-xr-x 1 vlsi1 vlsi1 2139552 Sep 26 02:41 /servernode1/lapw1 (in 
node1 the user name is vlsi1)
-rwxr-xr-x 1 vlsi2 vlsi2 2139552 Sep 26 02:41 /servernode1/lapw1 (in 
node2 the user name is vlsi2)

please help


thanking you
Indranil




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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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