Re: [Wien] error in nlvdw

2023-06-27 Thread shamik chakrabarti 
Dear Dr. Tran,

  The problem is solved. Its running fine now.

withy regards,

On Tue, 27 Jun 2023 at 13:45,  wrote:

> You have to delete case.inm_vresp and case.vresp*. These files are not
> used for the functional that you have chosen and may perturb lapw0.
>
> On 27.06.2023 07:08, shamik chakrabarti wrote:
> > Dear Prof. Blaha,
> >
> > I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
> > running from w2web by keeping the switch nlvdw on, its running while
> > when I tried to run from terminal by using the command "runsp_lapw
> > -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above
> > mentioned  error. Please suggest me the needful. .
> >
> > with regards,
> >
> > On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti
> >  wrote:
> >
> >> XC = XC_GGA_X_B86_R EC_LDA VC_LDA
> >>
> >> On Mon, 26 Jun 2023 at 22:00, Peter Blaha 
> >> wrote:
> >>
> >> Why do you have case.vrespup/dn/sum  ??
> >>
> >> Do you have a case.inm_vresp file ? This is not recommended anymore.
> >>
> >>
> >> What is your XC in case.in0 ?
> >>
> >> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
> >>
> >> Dear Wien2k users,
> >>
> >> I have tried to optimize structural
> >> coordinates of a layered structure by using the command in the
> >> terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min.
> >> However an error appear in the first cycle;
> >>
> >> changing nlvdw.in2
> >> changing nlvdw.in2_ls
> >> changing nlvdw.in2_st
> >> changing nlvdw.in2_sy
> >> STOP  NLVDW END
> >> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
> >> Fortran runtime error: End of file
> >>
> >> Error termination. Backtrace:
> >> #0  0x14d488623ad0 in ???
> >> #1  0x14d488624649 in ???
> >> #2  0x14d48862527f in ???
> >> #3  0x14d4888784ab in ???
> >> #4  0x14d4888796f4 in ???
> >> #5  0x14d488879bac in ???
> >> #6  0x14d48887bc27 in ???
> >> #7  0x55604a62a19b in ???
> >> #8  0x55604a5c806e in ???
> >> #9  0x14d488229d8f in __libc_start_call_main
> >> at ../sysdeps/nptl/libc_start_call_main.h:58
> >> #10  0x14d488229e3f in __libc_start_main_impl
> >> at ../csu/libc-start.c:392
> >> #11  0x55604a5c80f4 in ???
> >> #12  0x in ???
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >>
> >>> stop error
> >>
> >> Looking for your suggestions.
> >>
> >> with regards,
> >> --
> >>
> >> Dr. Shamik Chakrabarti
> >> Research Fellow
> >> Department of Physics
> >> Indian Institute of Technology Patna
> >> Bihta-801103
> >> Patna
> >> Bihar, India
> >>
> >> ___
> >> 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
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> > ___
> > 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] error in nlvdw

2023-06-27 Thread fabien . tran 
You have to delete case.inm_vresp and case.vresp*. These files are not 
used for the functional that you have chosen and may perturb lapw0.


On 27.06.2023 07:08, shamik chakrabarti wrote:

Dear Prof. Blaha,

I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web by keeping the switch nlvdw on, its running while
when I tried to run from terminal by using the command "runsp_lapw
-nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above
mentioned  error. Please suggest me the needful. .

with regards,

On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti
 wrote:


XC = XC_GGA_X_B86_R EC_LDA VC_LDA

On Mon, 26 Jun 2023 at 22:00, Peter Blaha 
wrote:

Why do you have case.vrespup/dn/sum  ??

Do you have a case.inm_vresp file ? This is not recommended anymore.


What is your XC in case.in0 ?

Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:

Dear Wien2k users,

I have tried to optimize structural
coordinates of a layered structure by using the command in the
terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min.
However an error appear in the first cycle;

changing nlvdw.in2
changing nlvdw.in2_ls
changing nlvdw.in2_st
changing nlvdw.in2_sy
STOP  NLVDW END
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14d488623ad0 in ???
#1  0x14d488624649 in ???
#2  0x14d48862527f in ???
#3  0x14d4888784ab in ???
#4  0x14d4888796f4 in ???
#5  0x14d488879bac in ???
#6  0x14d48887bc27 in ???
#7  0x55604a62a19b in ???
#8  0x55604a5c806e in ???
#9  0x14d488229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14d488229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55604a5c80f4 in ???
#12  0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.


stop error


Looking for your suggestions.

with regards,
--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

___
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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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SEARCH the MAILING-LIST at:


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--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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SEARCH the MAILING-LIST at:
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Re: [Wien] error in nlvdw

2023-06-27 Thread Peter Blaha 
When clicking in w2web it tells you the command it actually executes at 
the top of the screen.


Is it the same as what you type ?  So this can't make the difference.

You only answered the last sentence of my previous emai (but this twice 
??)l. Please read the complete email.



Am 27.06.2023 um 07:08 schrieb shamik chakrabarti:

Dear Prof. Blaha,

I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am 
running from w2web by keeping the switch nlvdw on, its running while 
when I tried to run from terminal by using the command "runsp_lapw 
-nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above 
mentioned  error. Please suggest me the needful. .


with regards,


On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti 
 wrote:


XC = XC_GGA_X_B86_R EC_LDA VC_LDA

On Mon, 26 Jun 2023 at 22:00, Peter Blaha
 wrote:

Why do you have case.vrespup/dn/sum  ??

Do you have a case.inm_vresp file ? This is not recommended
anymore.

What is your XC in case.in0 ?


Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:

Dear Wien2k users,

   I have tried to optimize structural
coordinates of a layered structure by using the command in
the terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001
-min. However an error appear in the first cycle;

changing nlvdw.in2
changing nlvdw.in2_ls
changing nlvdw.in2_st
changing nlvdw.in2_sy
STOP  NLVDW END
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14d488623ad0 in ???
#1  0x14d488624649 in ???
#2  0x14d48862527f in ???
#3  0x14d4888784ab in ???
#4  0x14d4888796f4 in ???
#5  0x14d488879bac in ???
#6  0x14d48887bc27 in ???
#7  0x55604a62a19b in ???
#8  0x55604a5c806e in ???
#9  0x14d488229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14d488229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55604a5c80f4 in ???
#12  0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

>   stop error

Looking for your suggestions.

with regards,
-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

___
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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


-

___
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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



-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

___
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

-
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Re: [Wien] error in nlvdw

2023-06-26 Thread shamik chakrabarti 
Dear Prof. Blaha,

I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web by keeping the switch nlvdw on, its running while when I
tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0
-ec 0.0001 -cc 0.0001 -min" its showing the above mentioned  error. Please
suggest me the needful. .

with regards,


On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti 
wrote:

> XC = XC_GGA_X_B86_R EC_LDA VC_LDA
>
> On Mon, 26 Jun 2023 at 22:00, Peter Blaha 
> wrote:
>
>> Why do you have case.vrespup/dn/sum  ??
>>
>> Do you have a case.inm_vresp file ? This is not recommended anymore.
>>
>> What is your XC in case.in0 ?
>>
>>
>> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>>
>> Dear Wien2k users,
>>
>>I have tried to optimize structural coordinates of
>> a layered structure by using the command in the terminal runsp_lapw -nlvdw
>> -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first
>> cycle;
>>
>> changing nlvdw.in2
>> changing nlvdw.in2_ls
>> changing nlvdw.in2_st
>> changing nlvdw.in2_sy
>> STOP  NLVDW END
>> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
>> Fortran runtime error: End of file
>>
>> Error termination. Backtrace:
>> #0  0x14d488623ad0 in ???
>> #1  0x14d488624649 in ???
>> #2  0x14d48862527f in ???
>> #3  0x14d4888784ab in ???
>> #4  0x14d4888796f4 in ???
>> #5  0x14d488879bac in ???
>> #6  0x14d48887bc27 in ???
>> #7  0x55604a62a19b in ???
>> #8  0x55604a5c806e in ???
>> #9  0x14d488229d8f in __libc_start_call_main
>> at ../sysdeps/nptl/libc_start_call_main.h:58
>> #10  0x14d488229e3f in __libc_start_main_impl
>> at ../csu/libc-start.c:392
>> #11  0x55604a5c80f4 in ???
>> #12  0x in ???
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>>
>> >   stop error
>>
>> Looking for your suggestions.
>>
>> with regards,
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> ___
>> 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
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Re: [Wien] error in nlvdw

2023-06-26 Thread shamik chakrabarti 
XC = XC_GGA_X_B86_R EC_LDA VC_LDA

On Mon, 26 Jun 2023 at 22:00, Peter Blaha  wrote:

> Why do you have case.vrespup/dn/sum  ??
>
> Do you have a case.inm_vresp file ? This is not recommended anymore.
>
> What is your XC in case.in0 ?
>
>
> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
>I have tried to optimize structural coordinates of
> a layered structure by using the command in the terminal runsp_lapw -nlvdw
> -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first
> cycle;
>
> changing nlvdw.in2
> changing nlvdw.in2_ls
> changing nlvdw.in2_st
> changing nlvdw.in2_sy
> STOP  NLVDW END
> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
> Fortran runtime error: End of file
>
> Error termination. Backtrace:
> #0  0x14d488623ad0 in ???
> #1  0x14d488624649 in ???
> #2  0x14d48862527f in ???
> #3  0x14d4888784ab in ???
> #4  0x14d4888796f4 in ???
> #5  0x14d488879bac in ???
> #6  0x14d48887bc27 in ???
> #7  0x55604a62a19b in ???
> #8  0x55604a5c806e in ???
> #9  0x14d488229d8f in __libc_start_call_main
> at ../sysdeps/nptl/libc_start_call_main.h:58
> #10  0x14d488229e3f in __libc_start_main_impl
> at ../csu/libc-start.c:392
> #11  0x55604a5c80f4 in ???
> #12  0x in ???
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
>
> >   stop error
>
> Looking for your suggestions.
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
Wien mailing list
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] error in nlvdw

2023-06-26 Thread Peter Blaha 

Why do you have case.vrespup/dn/sum  ??

Do you have a case.inm_vresp file ? This is not recommended anymore.

What is your XC in case.in0 ?


Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:

Dear Wien2k users,

   I have tried to optimize structural coordinates 
of a layered structure by using the command in the terminal runsp_lapw 
-nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in 
the first cycle;


changing nlvdw.in2
changing nlvdw.in2_ls
changing nlvdw.in2_st
changing nlvdw.in2_sy
STOP  NLVDW END
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14d488623ad0 in ???
#1  0x14d488624649 in ???
#2  0x14d48862527f in ???
#3  0x14d4888784ab in ???
#4  0x14d4888796f4 in ???
#5  0x14d488879bac in ???
#6  0x14d48887bc27 in ???
#7  0x55604a62a19b in ???
#8  0x55604a5c806e in ???
#9  0x14d488229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14d488229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55604a5c80f4 in ???
#12  0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

>   stop error

Looking for your suggestions.

with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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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] Error in nlvdw

2020-02-23 Thread Gavin Abo 
Thanks for the hint about /var/log.  Indeed, you are correct as the OOM 
(Out of memory) error is there:


username@computername:~$ grep nlvdw /var/log/syslog
Feb 23 19:05:39 computername kernel: [105834.424171] [26474]  1000 
26474  2170623   645513 17096704   617348 0 nlvdw
Feb 23 19:05:39 computername kernel: [105834.424178] Out of memory: Kill 
process 26474 (nlvdw) score 713 or sacrifice child
Feb 23 19:05:39 computername kernel: [105834.424199] Killed process 
26474 (nlvdw) total-vm:8682492kB, anon-rss:2582048kB, file-rss:4kB, 
shmem-rss:0kB
Feb 23 19:05:39 computername kernel: [105835.094146] oom_reaper: reaped 
process 26474 (nlvdw), now anon-rss:0kB, file-rss:0kB, shmem-rss:0kB


On 2/23/2020 9:03 PM, Laurence Marks wrote:
Sounds like it was an OOM error [1]. There should be something in the 
system logs (e.g. /var/log). Since OOM handling is performed by the 
kernel it is not simple to trap this.


[1] e.g. https://en.m.wikipedia.org/wiki/Out_of_memory
_
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 
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Re: [Wien] Error in nlvdw

2020-02-23 Thread Laurence Marks 
Sounds like it was an OOM error [1]. There should be something in the
system logs (e.g. /var/log). Since OOM handling is performed by the kernel
it is not simple to trap this.

[1] e.g. https://en.m.wikipedia.org/wiki/Out_of_memory
_
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 Sun, Feb 23, 2020, 20:34 Gavin Abo  wrote:

> I did some more testing of the nlvdw package compiled with gfortran with
> .outputnlvdw having unit 6.  A nlvdw calculation runs fine.  It does appear
> to just be due to a deficiency of resources for my system.  Further details
> given below should you be interested in them.
>
> In gcc-7.4.0.tar.gz at [1], it can be seen in gcc/fortran/libgfortran.h
> that unit 6 and 5 are preconnected as standard output and standard input,
> respectively, from:
>
> /* Default unit number for preconnected standard input and output.  */
> #define GFC_STDIN_UNIT_NUMBER 5
> #define GFC_STDOUT_UNIT_NUMBER 6
> #define GFC_STDERR_UNIT_NUMBER 0
>
> However, as stated at [2]:
>
> *Like any other preconnected unit it may have its connection changed in an
> open statement.*
>
> Indeed, the preconnection of unit 6 as standard output is overridden to
> write to the .outputnlvdw file instead by the open statement in WIEN2k's
> SRC_nlvdw/vdw.F (on line 87 when iunit=6):
>
>   open (iunit,file=fname,status=status,form=form)
>
> When I tried running Dr. Chakrabarti's alloy_VOPT.struct at [3] with
> "run_lapw -nlvdw", the .dayfile gave me a "Killed" error and .outputnlvdw
> was empty.
>
> When I ran it, I found it strange that .outputnlvdw was empty.  It turned
> out that gfortran buffers file output in memory by default such that the
> output was never written to the file when the program was killed.  I have
> found that the environmental variable GFORTRAN_UNBUFFERED_ALL can be set to
> 1 [4].  Using GFORTRAN_UNBUFFERED_ALL can slow down the small sequential
> reads and writes [5] but is obviously better for debugging and also got me
> passed what I previously reported that might be a gfortran bug with
> buffered file output when using unit 6.  As using a 'print *,iunit'
> statement to try to debug the above open statement in vdw.F printed to the
> .dayfile that files up to unit 5 were opened but never showed unit 6 and
> the later files from nlvdw.def opening.
>
> The calculation I ran made it to the same spot as Dr. Chakrabarti and
> expect the Ubuntu killed it due to insufficient RAM as Prof. Tran pointed
> out at [6].  The small resource Al calculation ran without errors though as
> shown below.
>
> *alloy_VOPT Calculation*
>
> username@computername:~/wiendata/alloy_VOPT$ ls
> alloy_VOPT.struct
> username@computername:~/wiendata/alloy_VOPT$ init_lapw -b
> ...
> username@computername:~/wiendata/alloy_VOPT$ gedit alloy_VOPT.in0
> username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.in0
> TOT  XC_GGA_X_B86_R EC_LDA VC_LDA
> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
> NR2V  IFFT  (R2V)
>   144  144  1442.00  1 NCON 9  # min IFFT-parameters, enhancement
> factor, iprint, NCON n
> username@computername:~/wiendata/alloy_VOPT$ cp
> $WIENROOT/SRC_templates/case.innlvdw alloy_VOPT.innlvdw
> username@computername:~/wiendata/alloy_VOPT$ gedit alloy_VOPT.innlvdw
> username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.innlvdw
> 1  kernel type
> -1.887 parameters of the kernel
> 25 plane-wave expansion cutoff GMAX
> 0.3density cutoff rhoc
> T  calculation of the potential (T or F)
> 10 plane-wave expansion cutoff GMAXpot for the potential
> username@computername:~/wiendata/alloy_VOPT$ export
> GFORTRAN_UNBUFFERED_ALL=1
> username@computername:~/wiendata/alloy_VOPT$ run_lapw -nlvdw
> hup: Command not found.
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
>
> >   stop error
> username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.dayfile
>
> Calculating alloy_VOPT in /home/username/wiendata/alloy_VOPT
> on computername with PID 26433
> using WIEN2k_19.1 (Release 25/6/2019) in /home/username/WIEN2k
>
>
> start (Sun Feb 23 17:47:33 MST 2020) with nlvdw (40/99 to go)
>
> cycle 1 (Sun Feb 23 17:47:33 MST 2020) (40/99 to go)
>
> >   nlvdw (17:47:33) Killed
> 710.0u 58.6s 1:18:02.53 16.4% 0+0k 7490168+40io 262257pf+0w
> error: command   /home/username/WIEN2k/nlvdw nlvdw.def   failed
>
> >   stop error
> username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.outputnlvdw
> kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
> parameter Z_ab of kernel =-1.8870
> gmax =  25.0
> density cutoff rhoc = 0.300E+00
> the NL-vdW potential is calculated with gmax_pot =  10.0
>
> n_max, m_max, p_max =101101101
> ifft1, ifft2, ifft3 (for proc myid 0) =203203203
> ifft1*ifft2*ifft3 (for proc myid 0) =8365427

Re: [Wien] Error in nlvdw

2020-02-23 Thread Gavin Abo 
I did some more testing of the nlvdw package compiled with gfortran with 
.outputnlvdw having unit 6.  A nlvdw calculation runs fine.  It does 
appear to just be due to a deficiency of resources for my system.  
Further details given below should you be interested in them.


In gcc-7.4.0.tar.gz at [1], it can be seen in gcc/fortran/libgfortran.h 
that unit 6 and 5 are preconnected as standard output and standard 
input, respectively, from:


/* Default unit number for preconnected standard input and output.  */
#define GFC_STDIN_UNIT_NUMBER 5
#define GFC_STDOUT_UNIT_NUMBER 6
#define GFC_STDERR_UNIT_NUMBER 0

However, as stated at [2]:

/Like any other preconnected unit it may have its connection changed in 
an open statement./


Indeed, the preconnection of unit 6 as standard output is overridden to 
write to the .outputnlvdw file instead by the open statement in WIEN2k's 
SRC_nlvdw/vdw.F (on line 87 when iunit=6):


  open (iunit,file=fname,status=status,form=form)

When I tried running Dr. Chakrabarti's alloy_VOPT.struct at [3] with 
"run_lapw -nlvdw", the .dayfile gave me a "Killed" error and 
.outputnlvdw was empty.


When I ran it, I found it strange that .outputnlvdw was empty. It turned 
out that gfortran buffers file output in memory by default such that the 
output was never written to the file when the program was killed.  I 
have found that the environmental variable GFORTRAN_UNBUFFERED_ALL can 
be set to 1 [4].  Using GFORTRAN_UNBUFFERED_ALL can slow down the small 
sequential reads and writes [5] but is obviously better for debugging 
and also got me passed what I previously reported that might be a 
gfortran bug with buffered file output when using unit 6.  As using a 
'print *,iunit' statement to try to debug the above open statement in 
vdw.F printed to the .dayfile that files up to unit 5 were opened but 
never showed unit 6 and the later files from nlvdw.def opening.


The calculation I ran made it to the same spot as Dr. Chakrabarti and 
expect the Ubuntu killed it due to insufficient RAM as Prof. Tran 
pointed out at [6].  The small resource Al calculation ran without 
errors though as shown below.


*alloy_VOPT Calculation*

username@computername:~/wiendata/alloy_VOPT$ ls
alloy_VOPT.struct
username@computername:~/wiendata/alloy_VOPT$ init_lapw -b
...
username@computername:~/wiendata/alloy_VOPT$ gedit alloy_VOPT.in0
username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.in0
TOT  XC_GGA_X_B86_R EC_LDA VC_LDA (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V  IFFT  (R2V)
  144  144  144    2.00  1 NCON 9  # min IFFT-parameters, enhancement 
factor, iprint, NCON n
username@computername:~/wiendata/alloy_VOPT$ cp 
$WIENROOT/SRC_templates/case.innlvdw alloy_VOPT.innlvdw

username@computername:~/wiendata/alloy_VOPT$ gedit alloy_VOPT.innlvdw
username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.innlvdw
1  kernel type
-1.887 parameters of the kernel
25 plane-wave expansion cutoff GMAX
0.3    density cutoff rhoc
T  calculation of the potential (T or F)
10 plane-wave expansion cutoff GMAXpot for the potential
username@computername:~/wiendata/alloy_VOPT$ export 
GFORTRAN_UNBUFFERED_ALL=1

username@computername:~/wiendata/alloy_VOPT$ run_lapw -nlvdw
hup: Command not found.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.dayfile

Calculating alloy_VOPT in /home/username/wiendata/alloy_VOPT
on computername with PID 26433
using WIEN2k_19.1 (Release 25/6/2019) in /home/username/WIEN2k


    start     (Sun Feb 23 17:47:33 MST 2020) with nlvdw (40/99 to go)

    cycle 1     (Sun Feb 23 17:47:33 MST 2020)     (40/99 to go)

>   nlvdw     (17:47:33) Killed
710.0u 58.6s 1:18:02.53 16.4% 0+0k 7490168+40io 262257pf+0w
error: command   /home/username/WIEN2k/nlvdw nlvdw.def   failed

>   stop error
username@computername:~/wiendata/alloy_VOPT$ cat alloy_VOPT.outputnlvdw
kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =    -1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =    101    101    101
ifft1, ifft2, ifft3 (for proc myid 0) =    203    203    203
ifft1*ifft2*ifft3 (for proc myid 0) =    8365427
Number of G-vectors (for proc myid 0) =    3099627


%  %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development  %
% possible and the two reviews that describe the various versions: %
%  %
%   T. Thonhauser et al., PRL 115, 136402 (2015).  %
%   T. Thonhauser et al., PRB 76,

Re: [Wien] Error in nlvdw

2020-02-17 Thread Peter Blaha 

But in nlvdw we do NOT write to the screen (except in case of some errors).

In any case, please change nlvdw.def unit 6 to 66  and run nlvdw 
nlved.def to verify if this is the source of the problem.

It should print all output on the screen then.


On 2/16/20 6:39 PM, Gavin Abo wrote:
Perhaps it's just my system but the WIEN2k 19.1 nlvdw, which has been 
compiled with gfortran (gcc version 7.4.0 under Ubuntu 18.04.4 LTS), is 
behaving strangely.  It seems to get hung up trying to open 
$file.outputnlvdw in SCR_nlvdw/vdw.F.  In x_lapw, I see 
$file.outputnlvdw defined as unit 6.



It might be that use of unit 6 in the nlvdw package is problematic when 
compiled with gfortran similar to what we saw for SRC_symmetry:



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html


On 2/16/2020 9:18 AM, Tran, Fabien wrote:


The RAM of the computer was probably not sufficient and the job got 
killed. For such large systems you need to do MPI parallel 
calculations by adding a line "nlvdw:..." in the file .machines (see 
user's guide for detail) and using option -p (runsp_lapw -p ...). You 
should also run the other modules (lapw0, lapw1, lapw2) in parallel.


Beside this, I will very soon (probably tomorrow) send to the mailing 
list updated Fortran files for the nlvdw module. With these updates, 
MPI calculations should be much faster.


F. Tran



*From:* Wien  on behalf of 
shamik chakrabarti 

*Sent:* Sunday, February 16, 2020 4:50 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Error in nlvdw
Dear Sir,

          I am replying to each of queries as below;

On Sun, 16 Feb 2020 at 20:35, Laurence Marks <mailto:laurence.ma...@gmail.com>> wrote:


It is probably impossible for anyone to help you with so little
information, beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw,
*.dayfile, :log ?

* in .error file;*
     Error in NLVDW

in *.outputnlvdw*
*
*
kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =    -1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =    101    101    101
ifft1, ifft2, ifft3 (for proc myid     0) =    203  203    203
ifft1*ifft2*ifft3 (for proc myid     0) =    8365427
Number of G-vectors (for proc myid     0) =    3099627


%                %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development      %
% possible and the two reviews that describe the various versions:     %
%                %
%   T. Thonhauser et al., PRL 115, 136402 (2015).                %
%   T. Thonhauser et al., PRB 76, 125112 (2007).               %
%   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015).             %
%   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
%                %
%                %
% If you are calculating the stress with vdW-DF, please also cite:     %
%                %
%   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
%                %


parameters of the kernel table:
Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
Nr_points =   2000, r_max =   100.0
q_mesh =
     0.1000     0.05312929     0.11224701 0.17804050
     0.25126365     0.33275542     0.42344952 0.52438515
     0.63671875     0.76173753     0.90087384 1.05572188
     1.22805595     1.41985071     1.63330352 1.87086022
     2.13524270     2.42948008     2.75694394 3.12138629
     3.52698255     3.97838044     4.48075151 5.03985262
     5.66208887     6.35459089     7.12529230 7.98302412
     8.93761444    10.
* case.dayfile*:

 start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command   /usr/local/Wien2k/nlvdw nlvdw.def failed

>   stop error

in *.log file*.

Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
Sun Feb 16 11:55:32 IST 2020>; (x) kgen
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
Sun Feb 16 11:55:47 IST 2020>; (x) dstart
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super
Sun Feb

Re: [Wien] Error in nlvdw

2020-02-16 Thread Gavin Abo 
Perhaps it's just my system but the WIEN2k 19.1 nlvdw, which has been 
compiled with gfortran (gcc version 7.4.0 under Ubuntu 18.04.4 LTS), is 
behaving strangely.  It seems to get hung up trying to open 
$file.outputnlvdw in SCR_nlvdw/vdw.F.  In x_lapw, I see 
$file.outputnlvdw defined as unit 6.



It might be that use of unit 6 in the nlvdw package is problematic when 
compiled with gfortran similar to what we saw for SRC_symmetry:



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16674.html


On 2/16/2020 9:18 AM, Tran, Fabien wrote:


The RAM of the computer was probably not sufficient and the job got 
killed. For such large systems you need to do MPI parallel 
calculations by adding a line "nlvdw:..." in the file .machines (see 
user's guide for detail) and using option -p (runsp_lapw -p ...). You 
should also run the other modules (lapw0, lapw1, lapw2) in parallel.


Beside this, I will very soon (probably tomorrow) send to the mailing 
list updated Fortran files for the nlvdw module. With these updates, 
MPI calculations should be much faster.


F. Tran



*From:* Wien  on behalf of 
shamik chakrabarti 

*Sent:* Sunday, February 16, 2020 4:50 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Error in nlvdw
Dear Sir,

          I am replying to each of queries as below;

On Sun, 16 Feb 2020 at 20:35, Laurence Marks <mailto:laurence.ma...@gmail.com>> wrote:


It is probably impossible for anyone to help you with so little
information, beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw,
*.dayfile, :log ?

* in .error file;*
     Error in NLVDW

in *.outputnlvdw*
*
*
kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =    -1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =    101    101    101
ifft1, ifft2, ifft3 (for proc myid     0) =    203  203    203
ifft1*ifft2*ifft3 (for proc myid     0) =    8365427
Number of G-vectors (for proc myid     0) =    3099627


%                %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development      %
% possible and the two reviews that describe the various versions:     %
%                %
%   T. Thonhauser et al., PRL 115, 136402 (2015).                %
%   T. Thonhauser et al., PRB 76, 125112 (2007).               %
%   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015).             %
%   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
%                %
%                %
% If you are calculating the stress with vdW-DF, please also cite:     %
%                %
%   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
%                %


parameters of the kernel table:
Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
Nr_points =   2000, r_max =   100.0
q_mesh =
     0.1000     0.05312929     0.11224701 0.17804050
     0.25126365     0.33275542     0.42344952 0.52438515
     0.63671875     0.76173753     0.90087384 1.05572188
     1.22805595     1.41985071     1.63330352 1.87086022
     2.13524270     2.42948008     2.75694394 3.12138629
     3.52698255     3.97838044     4.48075151 5.03985262
     5.66208887     6.35459089     7.12529230 7.98302412
     8.93761444    10.
* case.dayfile*:

 start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command   /usr/local/Wien2k/nlvdw nlvdw.def failed

>   stop error

in *.log file*.

Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
Sun Feb 16 11:55:32 IST 2020>; (x) kgen
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
Sun Feb 16 11:55:47 IST 2020>; (x) dstart
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super
Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub
Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super
Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up
Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super
Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn
>;   (runsp_lapw) options: -nlv

Re: [Wien] Error in nlvdw

2020-02-16 Thread shamik chakrabarti 
I have a query. nlvdw has been checked for both strongly and weakly bound
materials. But, how much inaccurate the GGA is in comparison to nlvdw?

On Sun, 16 Feb 2020 at 22:06, Tran, Fabien  wrote:

> In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1,
> etc. do.
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Sunday, February 16, 2020 5:31 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> I am able to run GGA on the same structure & there is no problem of RAM in
> that case.
>
> On Sun, 16 Feb 2020 at 21:56, Tran, Fabien 
> wrote:
>
>> And if this was really a problem of RAM, then you need to use more
>> computers in order to have more RAM in total.
>>
>>
>> --
>> *From:* Wien  on behalf of
>> shamik chakrabarti 
>> *Sent:* Sunday, February 16, 2020 5:21 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Error in nlvdw
>>
>> Dear Prof. Tran,
>>
>>  Thank you so much for your reply. I got it.
>>
>> with regards,
>>
>> On Sun, 16 Feb 2020 at 21:48, Tran, Fabien 
>> wrote:
>>
>>> The RAM of the computer was probably not sufficient and the job got
>>> killed. For such large systems you need to do MPI parallel calculations by
>>> adding a line "nlvdw:..." in the file .machines (see user's guide for
>>> detail) and using option -p (runsp_lapw -p ...). You should also run the
>>> other modules (lapw0, lapw1, lapw2) in parallel.
>>>
>>> Beside this, I will very soon (probably tomorrow) send to the mailing
>>> list updated Fortran files for the nlvdw module. With these updates, MPI
>>> calculations should be much faster.
>>> F. Tran
>>>
>>>
>>> --
>>> *From:* Wien  on behalf of
>>> shamik chakrabarti 
>>> *Sent:* Sunday, February 16, 2020 4:50 PM
>>> *To:* A Mailing list for WIEN2k users
>>> *Subject:* Re: [Wien] Error in nlvdw
>>>
>>> Dear Sir,
>>>
>>>   I am replying to each of queries as below;
>>>
>>> On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
>>> wrote:
>>>
>>>> It is probably impossible for anyone to help you with so little
>>>> information, beyond guesses which may be wrong.
>>>>
>>>> 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile,
>>>> :log ?
>>>>
>>>
>>> * in .error file;*
>>>  Error in NLVDW
>>>
>>> in  *.outputnlvdw*
>>>
>>> kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
>>> parameter Z_ab of kernel =-1.8870
>>> gmax =  25.0
>>> density cutoff rhoc = 0.300E+00
>>> the NL-vdW potential is calculated with gmax_pot =  10.0
>>>
>>> n_max, m_max, p_max =101101101
>>> ifft1, ifft2, ifft3 (for proc myid 0) =203203203
>>> ifft1*ifft2*ifft3 (for proc myid 0) =8365427
>>> Number of G-vectors (for proc myid 0) =3099627
>>>
>>> 
>>> %  %
>>> % You are using vdW-DF, which was implemented by the Thonhauser group. %
>>> % Please cite the following two papers that made this development  %
>>> % possible and the two reviews that describe the various versions: %
>>> %  %
>>> %   T. Thonhauser et al., PRL 115, 136402 (2015).  %
>>> %   T. Thonhauser et al., PRB 76, 125112 (2007).   %
>>> %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
>>> %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
>>> %  %
>>> %  %
>>> % If you are calculating the stress with vdW-DF, please also cite: %
>>> %  %
>>> %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
>>> %  %
>>> 
>>>
>>

Re: [Wien] Error in nlvdw

2020-02-16 Thread Tran, Fabien 
In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1, etc. 
do.



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Sunday, February 16, 2020 5:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw

I am able to run GGA on the same structure & there is no problem of RAM in that 
case.

On Sun, 16 Feb 2020 at 21:56, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

And if this was really a problem of RAM, then you need to use more computers in 
order to have more RAM in total.



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Sunday, February 16, 2020 5:21 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw

Dear Prof. Tran,

 Thank you so much for your reply. I got it.

with regards,

On Sun, 16 Feb 2020 at 21:48, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

The RAM of the computer was probably not sufficient and the job got killed. For 
such large systems you need to do MPI parallel calculations by adding a line 
"nlvdw:..." in the file .machines (see user's guide for detail) and using 
option -p (runsp_lapw -p ...). You should also run the other modules (lapw0, 
lapw1, lapw2) in parallel.

Beside this, I will very soon (probably tomorrow) send to the mailing list 
updated Fortran files for the nlvdw module. With these updates, MPI 
calculations should be much faster.

F. Tran



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Sunday, February 16, 2020 4:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw

Dear Sir,

  I am replying to each of queries as below;

On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
It is probably impossible for anyone to help you with so little information, 
beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log ?

 in .error file;
 Error in NLVDW

in  .outputnlvdw

kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =-1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =101101101
ifft1, ifft2, ifft3 (for proc myid 0) =203203203
ifft1*ifft2*ifft3 (for proc myid 0) =8365427
Number of G-vectors (for proc myid 0) =3099627


%  %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development  %
% possible and the two reviews that describe the various versions: %
%  %
%   T. Thonhauser et al., PRL 115, 136402 (2015).  %
%   T. Thonhauser et al., PRB 76, 125112 (2007).   %
%   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
%   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
%  %
%  %
% If you are calculating the stress with vdW-DF, please also cite: %
%  %
%   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
%  %


parameters of the kernel table:
Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
Nr_points =   2000, r_max =   100.0
q_mesh =
 0.1000 0.05312929 0.11224701 0.17804050
 0.25126365 0.33275542 0.42344952 0.52438515
 0.63671875 0.76173753 0.90087384 1.05572188
 1.22805595 1.41985071 1.63330352 1.87086022
 2.13524270 2.42948008 2.75694394 3.12138629
 3.52698255 3.97838044 4.48075151 5.03985262
 5.66208887 6.35459089 7.12529230 7.98302412
 8.9376144410.

 case.dayfile:

 start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command   /usr/local/Wien2k/nlvdw nlvdw.def   failed

>   stop error

in .log file.

Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>;

Re: [Wien] Error in nlvdw

2020-02-16 Thread shamik chakrabarti 
I am able to run GGA on the same structure & there is no problem of RAM in
that case.

On Sun, 16 Feb 2020 at 21:56, Tran, Fabien  wrote:

> And if this was really a problem of RAM, then you need to use more
> computers in order to have more RAM in total.
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Sunday, February 16, 2020 5:21 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> Dear Prof. Tran,
>
>  Thank you so much for your reply. I got it.
>
> with regards,
>
> On Sun, 16 Feb 2020 at 21:48, Tran, Fabien 
> wrote:
>
>> The RAM of the computer was probably not sufficient and the job got
>> killed. For such large systems you need to do MPI parallel calculations by
>> adding a line "nlvdw:..." in the file .machines (see user's guide for
>> detail) and using option -p (runsp_lapw -p ...). You should also run the
>> other modules (lapw0, lapw1, lapw2) in parallel.
>>
>> Beside this, I will very soon (probably tomorrow) send to the mailing
>> list updated Fortran files for the nlvdw module. With these updates, MPI
>> calculations should be much faster.
>> F. Tran
>>
>>
>> --
>> *From:* Wien  on behalf of
>> shamik chakrabarti 
>> *Sent:* Sunday, February 16, 2020 4:50 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Error in nlvdw
>>
>> Dear Sir,
>>
>>   I am replying to each of queries as below;
>>
>> On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
>> wrote:
>>
>>> It is probably impossible for anyone to help you with so little
>>> information, beyond guesses which may be wrong.
>>>
>>> 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile,
>>> :log ?
>>>
>>
>> * in .error file;*
>>  Error in NLVDW
>>
>> in  *.outputnlvdw*
>>
>> kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
>> parameter Z_ab of kernel =-1.8870
>> gmax =  25.0
>> density cutoff rhoc = 0.300E+00
>> the NL-vdW potential is calculated with gmax_pot =  10.0
>>
>> n_max, m_max, p_max =101101101
>> ifft1, ifft2, ifft3 (for proc myid 0) =203203203
>> ifft1*ifft2*ifft3 (for proc myid 0) =8365427
>> Number of G-vectors (for proc myid 0) =3099627
>>
>> 
>> %  %
>> % You are using vdW-DF, which was implemented by the Thonhauser group. %
>> % Please cite the following two papers that made this development  %
>> % possible and the two reviews that describe the various versions: %
>> %  %
>> %   T. Thonhauser et al., PRL 115, 136402 (2015).  %
>> %   T. Thonhauser et al., PRB 76, 125112 (2007).   %
>> %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
>> %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
>> %  %
>> %  %
>> % If you are calculating the stress with vdW-DF, please also cite: %
>> %  %
>> %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
>> %  %
>> 
>>
>> parameters of the kernel table:
>> Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
>> Nr_points =   2000, r_max =   100.0
>> q_mesh =
>>  0.1000 0.05312929 0.11224701 0.17804050
>>  0.25126365 0.33275542 0.42344952 0.52438515
>>  0.63671875 0.76173753 0.90087384 1.05572188
>>  1.22805595 1.41985071 1.63330352 1.87086022
>>  2.13524270 2.42948008 2.75694394 3.12138629
>>  3.52698255 3.97838044 4.48075151 5.03985262
>>  5.66208887 6.35459089 7.12529230 7.98302412
>>  8.9376144410.
>>
>> * case.dayfile*:
>>
>>  start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>> >   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
>

Re: [Wien] Error in nlvdw

2020-02-16 Thread Tran, Fabien 
And if this was really a problem of RAM, then you need to use more computers in 
order to have more RAM in total.



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Sunday, February 16, 2020 5:21 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw

Dear Prof. Tran,

 Thank you so much for your reply. I got it.

with regards,

On Sun, 16 Feb 2020 at 21:48, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

The RAM of the computer was probably not sufficient and the job got killed. For 
such large systems you need to do MPI parallel calculations by adding a line 
"nlvdw:..." in the file .machines (see user's guide for detail) and using 
option -p (runsp_lapw -p ...). You should also run the other modules (lapw0, 
lapw1, lapw2) in parallel.

Beside this, I will very soon (probably tomorrow) send to the mailing list 
updated Fortran files for the nlvdw module. With these updates, MPI 
calculations should be much faster.

F. Tran



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Sunday, February 16, 2020 4:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw

Dear Sir,

  I am replying to each of queries as below;

On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
It is probably impossible for anyone to help you with so little information, 
beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log ?

 in .error file;
 Error in NLVDW

in  .outputnlvdw

kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =-1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =101101101
ifft1, ifft2, ifft3 (for proc myid 0) =203203203
ifft1*ifft2*ifft3 (for proc myid 0) =8365427
Number of G-vectors (for proc myid 0) =3099627


%  %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development  %
% possible and the two reviews that describe the various versions: %
%  %
%   T. Thonhauser et al., PRL 115, 136402 (2015).  %
%   T. Thonhauser et al., PRB 76, 125112 (2007).   %
%   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
%   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
%  %
%  %
% If you are calculating the stress with vdW-DF, please also cite: %
%  %
%   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
%  %


parameters of the kernel table:
Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
Nr_points =   2000, r_max =   100.0
q_mesh =
 0.1000 0.05312929 0.11224701 0.17804050
 0.25126365 0.33275542 0.42344952 0.52438515
 0.63671875 0.76173753 0.90087384 1.05572188
 1.22805595 1.41985071 1.63330352 1.87086022
 2.13524270 2.42948008 2.75694394 3.12138629
 3.52698255 3.97838044 4.48075151 5.03985262
 5.66208887 6.35459089 7.12529230 7.98302412
 8.9376144410.

 case.dayfile:

 start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command   /usr/local/Wien2k/nlvdw nlvdw.def   failed

>   stop error

in .log file.

Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
Sun Feb 16 11:55:32 IST 2020>; (x) kgen
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
Sun Feb 16 11:55:47 IST 2020>; (x) dstart
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 12:03:11 IST 2020>;

Re: [Wien] Error in nlvdw

2020-02-16 Thread shamik chakrabarti 
Dear Prof. Tran,

 Thank you so much for your reply. I got it.

with regards,

On Sun, 16 Feb 2020 at 21:48, Tran, Fabien  wrote:

> The RAM of the computer was probably not sufficient and the job got
> killed. For such large systems you need to do MPI parallel calculations by
> adding a line "nlvdw:..." in the file .machines (see user's guide for
> detail) and using option -p (runsp_lapw -p ...). You should also run the
> other modules (lapw0, lapw1, lapw2) in parallel.
>
> Beside this, I will very soon (probably tomorrow) send to the mailing list
> updated Fortran files for the nlvdw module. With these updates, MPI
> calculations should be much faster.
> F. Tran
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Sunday, February 16, 2020 4:50 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in nlvdw
>
> Dear Sir,
>
>   I am replying to each of queries as below;
>
> On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
> wrote:
>
>> It is probably impossible for anyone to help you with so little
>> information, beyond guesses which may be wrong.
>>
>> 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile,
>> :log ?
>>
>
> * in .error file;*
>  Error in NLVDW
>
> in  *.outputnlvdw*
>
> kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
> parameter Z_ab of kernel =-1.8870
> gmax =  25.0
> density cutoff rhoc = 0.300E+00
> the NL-vdW potential is calculated with gmax_pot =  10.0
>
> n_max, m_max, p_max =101101101
> ifft1, ifft2, ifft3 (for proc myid 0) =203203203
> ifft1*ifft2*ifft3 (for proc myid 0) =8365427
> Number of G-vectors (for proc myid 0) =3099627
>
> 
> %  %
> % You are using vdW-DF, which was implemented by the Thonhauser group. %
> % Please cite the following two papers that made this development  %
> % possible and the two reviews that describe the various versions: %
> %  %
> %   T. Thonhauser et al., PRL 115, 136402 (2015).  %
> %   T. Thonhauser et al., PRB 76, 125112 (2007).   %
> %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
> %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
> %  %
> %  %
> % If you are calculating the stress with vdW-DF, please also cite: %
> %  %
> %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
> %  %
> 
>
> parameters of the kernel table:
> Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
> Nr_points =   2000, r_max =   100.0
> q_mesh =
>  0.1000 0.05312929 0.11224701 0.17804050
>  0.25126365 0.33275542 0.42344952 0.52438515
>  0.63671875 0.76173753 0.90087384 1.05572188
>  1.22805595 1.41985071 1.63330352 1.87086022
>  2.13524270 2.42948008 2.75694394 3.12138629
>  3.52698255 3.97838044 4.48075151 5.03985262
>  5.66208887 6.35459089 7.12529230 7.98302412
>  8.9376144410.
>
> * case.dayfile*:
>
>  start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
> >   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
> error: command   /usr/local/Wien2k/nlvdw nlvdw.def   failed
>
> >   stop error
>
> in *.log file*.
>
> Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
> Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
> Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
> Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
> Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
> Sun Feb 16 11:55:32 IST 2020>; (x) kgen
> Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
> Sun Feb 16 11:55:47 IST 2020>; (x) dstart
> Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
> Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
> Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
> Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
> Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
> Sun Feb 16 12:02:50 IST 2020>; (x) dsta

Re: [Wien] Error in nlvdw

2020-02-16 Thread Tran, Fabien 
The RAM of the computer was probably not sufficient and the job got killed. For 
such large systems you need to do MPI parallel calculations by adding a line 
"nlvdw:..." in the file .machines (see user's guide for detail) and using 
option -p (runsp_lapw -p ...). You should also run the other modules (lapw0, 
lapw1, lapw2) in parallel.

Beside this, I will very soon (probably tomorrow) send to the mailing list 
updated Fortran files for the nlvdw module. With these updates, MPI 
calculations should be much faster.

F. Tran



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Sunday, February 16, 2020 4:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in nlvdw

Dear Sir,

  I am replying to each of queries as below;

On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
It is probably impossible for anyone to help you with so little information, 
beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log ?

 in .error file;
 Error in NLVDW

in  .outputnlvdw

kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =-1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =101101101
ifft1, ifft2, ifft3 (for proc myid 0) =203203203
ifft1*ifft2*ifft3 (for proc myid 0) =8365427
Number of G-vectors (for proc myid 0) =3099627


%  %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development  %
% possible and the two reviews that describe the various versions: %
%  %
%   T. Thonhauser et al., PRL 115, 136402 (2015).  %
%   T. Thonhauser et al., PRB 76, 125112 (2007).   %
%   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
%   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
%  %
%  %
% If you are calculating the stress with vdW-DF, please also cite: %
%  %
%   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
%  %


parameters of the kernel table:
Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
Nr_points =   2000, r_max =   100.0
q_mesh =
 0.1000 0.05312929 0.11224701 0.17804050
 0.25126365 0.33275542 0.42344952 0.52438515
 0.63671875 0.76173753 0.90087384 1.05572188
 1.22805595 1.41985071 1.63330352 1.87086022
 2.13524270 2.42948008 2.75694394 3.12138629
 3.52698255 3.97838044 4.48075151 5.03985262
 5.66208887 6.35459089 7.12529230 7.98302412
 8.9376144410.

 case.dayfile:

 start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command   /usr/local/Wien2k/nlvdw nlvdw.def   failed

>   stop error

in .log file.

Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
Sun Feb 16 11:55:32 IST 2020>; (x) kgen
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
Sun Feb 16 11:55:47 IST 2020>; (x) dstart
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super
Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub
Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super
Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up
Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super
Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn
>;   (runsp_lapw) options: -nlvdw -ec 0.0001
Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw
Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p
Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 20:46:40 IST 2020>;

Re: [Wien] Error in nlvdw

2020-02-16 Thread shamik chakrabarti 
Dear Sir,

  I am replying to each of queries as below;

On Sun, 16 Feb 2020 at 20:35, Laurence Marks 
wrote:

> It is probably impossible for anyone to help you with so little
> information, beyond guesses which may be wrong.
>
> 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile,
> :log ?
>

* in .error file;*
 Error in NLVDW

in  *.outputnlvdw*

kernel type =  1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel =-1.8870
gmax =  25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot =  10.0

n_max, m_max, p_max =101101101
ifft1, ifft2, ifft3 (for proc myid 0) =203203203
ifft1*ifft2*ifft3 (for proc myid 0) =8365427
Number of G-vectors (for proc myid 0) =3099627


%  %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development  %
% possible and the two reviews that describe the various versions: %
%  %
%   T. Thonhauser et al., PRL 115, 136402 (2015).  %
%   T. Thonhauser et al., PRB 76, 125112 (2007).   %
%   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
%   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
%  %
%  %
% If you are calculating the stress with vdW-DF, please also cite: %
%  %
%   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
%  %


parameters of the kernel table:
Nq =  30, lambda = 0.111292E+01, q(1) = 0.10E-04, q_cut = 0.10E+02
Nr_points =   2000, r_max =   100.0
q_mesh =
 0.1000 0.05312929 0.11224701 0.17804050
 0.25126365 0.33275542 0.42344952 0.52438515
 0.63671875 0.76173753 0.90087384 1.05572188
 1.22805595 1.41985071 1.63330352 1.87086022
 2.13524270 2.42948008 2.75694394 3.12138629
 3.52698255 3.97838044 4.48075151 5.03985262
 5.66208887 6.35459089 7.12529230 7.98302412
 8.9376144410.

* case.dayfile*:

 start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
>   nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command   /usr/local/Wien2k/nlvdw nlvdw.def   failed

>   stop error

in *.log file*.

Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
Sun Feb 16 11:55:32 IST 2020>; (x) kgen
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
Sun Feb 16 11:55:47 IST 2020>; (x) dstart
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super
Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub
Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super
Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up
Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super
Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn
>;   (runsp_lapw) options: -nlvdw -ec 0.0001
Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw
Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p
Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 20:46:40 IST 2020>; (x) dstart -p -super
Sun Feb 16 20:47:19 IST 2020>; (x) clmaddsub
Sun Feb 16 20:47:22 IST 2020>; (x) dstart -up -p -super
Sun Feb 16 20:48:08 IST 2020>; (x) clmaddsub -up
Sun Feb 16 20:48:11 IST 2020>; (x) dstart -dn -p -super
Sun Feb 16 20:48:59 IST 2020>; (x) clmaddsub -dn
>;   (runsp_lapw) options: -nlvdw -ec 0.0001
Sun Feb 16 20:49:03 IST 2020>; (x) nlvdw


> 2) What omp are you using? What mpi?
>

   OPENMP 201511 and Open MPI: 3.1.2 are used


> 3) What is the FFT size you are using, how much memory do you have?
>

   I am using 8 Gb Ram & I don't know how to check FFT size.

>
> A guess; the FFT size is too large for your memory.
>

  with regards,

>
> On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti <
> shamik15041...@gmail.com> wrote:
>
>> Dear Wien2k users,
>>
>>  I was trying to simulate

Re: [Wien] Error in nlvdw

2020-02-16 Thread Laurence Marks 
It is probably impossible for anyone to help you with so little
information, beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log
?
2) What omp are you using? What mpi?
3) What is the FFT size you are using, how much memory do you have?

A guess; the FFT size is too large for your memory.

On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>  I was trying to simulate structural optimization
> of an Li-Sn alloy using nlvdw functional  *rev-vdW-DF2. *I have
> successfully used this functional for other simple structures like SnS2. 
> However,
> I have encountered an error in the first cycle as "Error in NLVDW" this
> time. I have attached the struct file herewith this mail.
>
> Looking forward to hearing from you. However, if any other information is
> required, please let me know. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Error in nlvdw

2020-02-16 Thread shamik chakrabarti 
Also...When I am running the simulation for simple case like Li, nlvdw
works fine. The error is showing for big structures as has been attached
in the earlier mail. Is it related to large IFFT parameter in case.in0 as
came by default for Li-Sn alloy.

Looking forward to your reply eagerly.

with regards,

On Sun, 16 Feb 2020 at 12:37, shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>  I was trying to simulate structural optimization
> of an Li-Sn alloy using nlvdw functional  *rev-vdW-DF2. *I have
> successfully used this functional for other simple structures like SnS2. 
> However,
> I have encountered an error in the first cycle as "Error in NLVDW" this
> time. I have attached the struct file herewith this mail.
>
> Looking forward to hearing from you. However, if any other information is
> required, please let me know. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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