Re: [Wien] Error in parallel LAPW2

[Gavin Abo]

Below, you mention you are using Intel 2018.5.274.

Don't know if it helps or not, but what is the file size of the 
case.vector_1 for the failed case (+10) compared to the working ones 
(-10, -5, 0, 5)?


There is this Intel post:

https://community.intel.com/t5/Intel-Fortran-Compiler/IO-error-67-input-statement-requires-too-much-data/td-p/1151117?profile.language=en

It seems to suggest that with Intel 2018 (18.x) versions there was no 
problems with small files, but then the "input statement requires too 
much data" error would happen with larger file sizes.  There responding 
post hints a bug maybe not being fixed until the Intel 2019 (19.x) 
compilers with 19.0.2 being mentioned in particular.


On 3/27/2021 12:29 PM, Anupriya Nyayban wrote:

Dear Prof. Marks, Fecher and Gavin

,Thanks a lot for your valuable additional comments and help!!

I have checked the dayfile and case.output2 file but am not able to 
find any clue about why the program has been stopped in my case. I 
have attached the dayfile below.


Yes, you are correct. P-1 is obtained over some refinements on lower 
symmetry (P). I will surely consider this aspect and recalculate it.


I have checked the scf files for -10, -5 , 0 and +5. Several warnings 
can be found (for e.g.):
warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 
down to 0.3583.
warning: error in reading files restarted (after the convergence of 
the difference in charges is done, I am wondering why this warning is!).
ENE: warning total energy (even this can be seen in the last few 
cycles for -10 and -5 wheras for +5 , error in reading files can be 
found without the total energy warning).


Still, I am worried why the calculation has been stopped for my case only.

On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban > wrote:


Dear Prof. Marks, Fecher and Gavin

,Thanks a lot for your valuable additional comments and help!!

I have checked the dayfile and case.output2 file but am not able
to find any clue about why the program has been stopped in my
case. I have attached these two files below.

Yes, you are correct. P-1 is obtained over some refinements on
lower symmetry (P). I will surely consider this aspect and
recalculate it.

I have checked the scf files for -10, -5 , 0 and +5. Several
warnings can be found (for e.g.):
warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01
down to 0.3583.
warning: error in reading files restarted (after the convergence
of the difference in charges is done, I am wondering why this
warning is!).
ENE: warning total energy (even this can be seen in the last few
cycles for -10 and -5 wheras for +5 , error in reading files can
be found without the total energy warning).

Still, I am worried why the calculation has been stopped for my
case only.



On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban
mailto:mamani...@gmail.com>> wrote:

Dear Prof. Blaha,

Previously, I have followed the steps as:
deleted the case.struct file
copied the struct file for +10 as case.struct
x dstart
run_lapw -I -fc 10.0 -p
And, I have got the message as "forrtl: severe (67): input
statement requires too much data, unit 10,
file/case/./case.vector_1" at the first cycle.

Now, I have created a new case directory and saved the
+10.struct as case.struct. Initialization has been done with
RKmax = 7.0 and Kmesh = 150. The same message could be seen at
the beginning when ""run_lapw -p -fc 10.0" has been executed.

Here, the struct file for +10 is attached below.



On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban
mailto:mamani...@gmail.com>> wrote:

Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in
optimize.job to find the energy of the relaxed one, and
could realize the serious mistake now.

Second, yes, the calculation crashes in the first cycle
for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for
+10 and found the following message at the first cycle:
 "forrtl: severe (67): input statement requires too much
data, unit 10, file/case/./case.vector_1".

May I find the volume optimization with a smaller RKmax
value to avoid the large data error and later I can have
scf with the optimized lattice parameters. converged RKmax
and Kmesh?




On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban
mailto:mamani...@gmail.com>> wrote:

Dear experts and users,

In addition to the above information, I want to
mention that commands used in optimize.job script are
"min -I -j "run_lapw -I -fc 1.0 -i 40 

Re: [Wien] Error in parallel LAPW2

[Laurence Marks]

The "almost zero" can be ignored.

The "restart" is suspicious. Without more information it is impossible to
say more.

You are not providing enough for anyone to do more than guess.

On Sat, Mar 27, 2021 at 1:29 PM Anupriya Nyayban 
wrote:

> Dear Prof. Marks, Fecher and Gavin
>
> ,Thanks a lot for your valuable additional comments and help!!
>
> I have checked the dayfile and case.output2 file but am not able to find
> any clue about why the program has been stopped in my case. I have attached
> the dayfile below.
>
> Yes, you are correct. P-1 is obtained over some refinements on lower
> symmetry (P). I will surely consider this aspect and recalculate it.
>
> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
> be found (for e.g.):
> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
> 0.3583.
> warning: error in reading files restarted (after the convergence of the
> difference in charges is done, I am wondering why this warning is!).
> ENE: warning total energy (even this can be seen in the last few cycles
> for -10 and -5 wheras for +5 , error in reading files can be found without
> the total energy warning).
>
> Still, I am worried why the calculation has been stopped for my case only.
>
> On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban 
> wrote:
>
>> Dear Prof. Marks, Fecher and Gavin
>>
>> ,Thanks a lot for your valuable additional comments and help!!
>>
>> I have checked the dayfile and case.output2 file but am not able to find
>> any clue about why the program has been stopped in my case. I have attached
>> these two files below.
>>
>> Yes, you are correct. P-1 is obtained over some refinements on lower
>> symmetry (P). I will surely consider this aspect and recalculate it.
>>
>> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
>> be found (for e.g.):
>> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down
>> to 0.3583.
>> warning: error in reading files restarted (after the convergence of the
>> difference in charges is done, I am wondering why this warning is!).
>> ENE: warning total energy (even this can be seen in the last few cycles
>> for -10 and -5 wheras for +5 , error in reading files can be found without
>> the total energy warning).
>>
>> Still, I am worried why the calculation has been stopped for my case only.
>>
>>
>>
>> On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban 
>> wrote:
>>
>>> Dear Prof. Blaha,
>>>
>>> Previously, I have followed the steps as:
>>> deleted the case.struct file
>>> copied the struct file for +10 as case.struct
>>> x dstart
>>> run_lapw -I -fc 10.0 -p
>>> And, I have got the message as "forrtl: severe (67): input statement
>>> requires too much data, unit 10, file/case/./case.vector_1" at the first
>>> cycle.
>>>
>>> Now, I have created a new case directory and saved the +10.struct as
>>> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
>>> The same message could be seen at the beginning when ""run_lapw -p -fc
>>> 10.0" has been executed.
>>>
>>> Here, the struct file for +10 is attached below.
>>>
>>>
>>>
>>>
>>> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
>>> wrote:
>>>
 Dear Prof. Blaha,


 Thank you very much for the help!!

 First, I have activated both min and run_lapw in optimize.job to find
 the energy of the relaxed one, and could realize the serious mistake now.

 Second, yes, the calculation crashes in the first cycle for +10.

 Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found
 the following message at the first cycle:
  "forrtl: severe (67): input statement requires too much data, unit 10,
 file/case/./case.vector_1".

 May I find the volume optimization with a smaller RKmax value to avoid
 the large data error and later I can have scf with the optimized lattice
 parameters. converged RKmax and Kmesh?




 On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
 wrote:

> Dear experts and users,
>
> In addition to the above information, I want to mention that commands
> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
> respectively.  The energy versus volume graph (fitted to Murnaghan 
> equation
> of state) looks very different from the usual. I am not getting any idea
> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for 
> +10%
> of change in volume. I need your valuable suggestions to proceed with the
> calculation.
>
>
>
>
> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
> wrote:
>
>> Dear experts and users,
>>
>> I was calculating the volume optimization in parallel (with 8 cores)
>> of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in 
>> a
>> HPC (Processor: dual socket 18 

Re: [Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear Prof. Marks, Fecher and Gavin

,Thanks a lot for your valuable additional comments and help!!

I have checked the dayfile and case.output2 file but am not able to find
any clue about why the program has been stopped in my case. I have attached
the dayfile below.

Yes, you are correct. P-1 is obtained over some refinements on lower
symmetry (P). I will surely consider this aspect and recalculate it.

I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
be found (for e.g.):
warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
0.3583.
warning: error in reading files restarted (after the convergence of the
difference in charges is done, I am wondering why this warning is!).
ENE: warning total energy (even this can be seen in the last few cycles for
-10 and -5 wheras for +5 , error in reading files can be found without the
total energy warning).

Still, I am worried why the calculation has been stopped for my case only.

On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban  wrote:

> Dear Prof. Marks, Fecher and Gavin
>
> ,Thanks a lot for your valuable additional comments and help!!
>
> I have checked the dayfile and case.output2 file but am not able to find
> any clue about why the program has been stopped in my case. I have attached
> these two files below.
>
> Yes, you are correct. P-1 is obtained over some refinements on lower
> symmetry (P). I will surely consider this aspect and recalculate it.
>
> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
> be found (for e.g.):
> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
> 0.3583.
> warning: error in reading files restarted (after the convergence of the
> difference in charges is done, I am wondering why this warning is!).
> ENE: warning total energy (even this can be seen in the last few cycles
> for -10 and -5 wheras for +5 , error in reading files can be found without
> the total energy warning).
>
> Still, I am worried why the calculation has been stopped for my case only.
>
>
>
> On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban 
> wrote:
>
>> Dear Prof. Blaha,
>>
>> Previously, I have followed the steps as:
>> deleted the case.struct file
>> copied the struct file for +10 as case.struct
>> x dstart
>> run_lapw -I -fc 10.0 -p
>> And, I have got the message as "forrtl: severe (67): input statement
>> requires too much data, unit 10, file/case/./case.vector_1" at the first
>> cycle.
>>
>> Now, I have created a new case directory and saved the +10.struct as
>> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
>> The same message could be seen at the beginning when ""run_lapw -p -fc
>> 10.0" has been executed.
>>
>> Here, the struct file for +10 is attached below.
>>
>>
>>
>>
>> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
>> wrote:
>>
>>> Dear Prof. Blaha,
>>>
>>>
>>> Thank you very much for the help!!
>>>
>>> First, I have activated both min and run_lapw in optimize.job to find
>>> the energy of the relaxed one, and could realize the serious mistake now.
>>>
>>> Second, yes, the calculation crashes in the first cycle for +10.
>>>
>>> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found
>>> the following message at the first cycle:
>>>  "forrtl: severe (67): input statement requires too much data, unit 10,
>>> file/case/./case.vector_1".
>>>
>>> May I find the volume optimization with a smaller RKmax value to avoid
>>> the large data error and later I can have scf with the optimized lattice
>>> parameters. converged RKmax and Kmesh?
>>>
>>>
>>>
>>>
>>> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
>>> wrote:
>>>
 Dear experts and users,

 In addition to the above information, I want to mention that commands
 used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
 and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
 respectively.  The energy versus volume graph (fitted to Murnaghan equation
 of state) looks very different from the usual. I am not getting any idea
 why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
 of change in volume. I need your valuable suggestions to proceed with the
 calculation.




 On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
 wrote:

> Dear experts and users,
>
> I was calculating the volume optimization in parallel (with 8 cores)
> of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a
> HPC (Processor: dual socket 18 core per socket intel skylake processor,
> RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating
> system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in 
> volume
> were set to -10, -5, 0, 5, 10 (in %). I could find error only in 
> lapw2.erro
> which states "error in parallel lapw2". The scf calculations have been
> completed for the volume 

Re: [Wien] Error in parallel LAPW2

[Fecher, Gerhard]

I am wondering why the problem occurs only at the largest volume,
If the problem appears only at a +10% volume, what about the other volumes and 
for example +9% or +11%
Is the charge density from dstart or extrpolated from +5% volume, in the latter 
case was this correctly converged or already faulty ?

As Laurence suspects, is the structure ok, at all ?

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Freitag, 26. März 2021 16:30
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Error in parallel LAPW2

I took your file and initialized it, admittedly with a slightly different 
mixer. I had no problems, so it is hard to guess what your problem is. You need 
to look in *dayfile*, the output of the run (e.g. email if it was a remote job) 
or similar. Also look in the relevant case.output* for something wrong.

Several additional comments:

1) Based upon a quick BVS analysis, your unit cell should be around  38.644993 
17.954890 32.663086 (-17 relative to your +10). I think using -10 to +10 is too 
large, and you should start with a more sensible estimate such as the BVS.

2) The number of k-points should roughly scale as 1/Volume. If I assume 1000 
for a small 4x4x4 Angstrom cell then for your cell it should be about 16.

3) Why do you only have P-1? Is this based upon some refinement with low 
symmetry (that may be wrong) or what? I expect that the structure has higher 
symmetry. I have seen (too) many people on this list recently using P1 or P-1 
cells, which are in most cases going to be wrong.

On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear Prof. Blaha,

Previously, I have followed the steps as:
deleted the case.struct file
copied the struct file for +10 as case.struct
x dstart
run_lapw -I -fc 10.0 -p
And, I have got the message as "forrtl: severe (67): input statement requires 
too much data, unit 10, file/case/./case.vector_1" at the first cycle.

Now, I have created a new case directory and saved the +10.struct as 
case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The 
same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has 
been executed.

Here, the struct file for +10 is attached below.




On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in optimize.job to find the 
energy of the relaxed one, and could realize the serious mistake now.

Second, yes, the calculation crashes in the first cycle for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the 
following message at the first cycle:
 "forrtl: severe (67): input statement requires too much data, unit 10, 
file/case/./case.vector_1".

May I find the volume optimization with a smaller RKmax value to avoid the 
large data error and later I can have scf with the optimized lattice 
parameters. converged RKmax and Kmesh?




On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear experts and users,

In addition to the above information, I want to mention that commands used in 
optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and 
"run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 
respectively.  The energy versus volume graph (fitted to Murnaghan equation of 
state) looks very different from the usual. I am not getting any idea why lapw2 
crashes (error in paralle lapw2 is shown in lapw2.error) for +10% of change in 
volume. I need your valuable suggestions to proceed with the calculation.




On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear experts and users,

I was calculating the volume optimization in parallel (with 8 cores) of an 
orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC 
(Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB 
ECC DDR4 2133 MHz RAM in balanced configuration, Operating system: CentOS-7.3, 
using compiler/intel 2018.5.274). The changes in volume were set to -10, -5, 0, 
5, 10 (in %). I could find error only in lapw2.erro which states "error in 
parallel lapw2". The scf calculations have been completed for the volume 
changes of -10, -5, 0, 5%.

Looking forward for your suggestion.
If you need any additional information please let me know.

Thank you in advance.

--
With regards
Anupriya Nyayba

Re: [Wien] Error in parallel LAPW2

[Laurence Marks]

I took your file and initialized it, admittedly with a slightly different
mixer. I had no problems, so it is hard to guess what your problem is. You
need to look in *dayfile*, the output of the run (e.g. email if it was a
remote job) or similar. Also look in the relevant case.output* for
something wrong.

Several additional comments:

1) Based upon a quick BVS analysis, your unit cell should be
around  38.644993 17.954890 32.663086 (-17 relative to your +10). I think
using -10 to +10 is too large, and you should start with a more sensible
estimate such as the BVS.

2) The number of k-points should roughly scale as 1/Volume. If I assume
1000 for a small 4x4x4 Angstrom cell then for your cell it should be about
16.

3) Why do you only have P-1? Is this based upon some refinement with low
symmetry (that may be wrong) or what? I expect that the structure has
higher symmetry. I have seen (too) many people on this list recently using
P1 or P-1 cells, which are in most cases going to be wrong.

On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban 
wrote:

> Dear Prof. Blaha,
>
> Previously, I have followed the steps as:
> deleted the case.struct file
> copied the struct file for +10 as case.struct
> x dstart
> run_lapw -I -fc 10.0 -p
> And, I have got the message as "forrtl: severe (67): input statement
> requires too much data, unit 10, file/case/./case.vector_1" at the first
> cycle.
>
> Now, I have created a new case directory and saved the +10.struct as
> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
> The same message could be seen at the beginning when ""run_lapw -p -fc
> 10.0" has been executed.
>
> Here, the struct file for +10 is attached below.
>
>
>
>
> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
> wrote:
>
>> Dear Prof. Blaha,
>>
>>
>> Thank you very much for the help!!
>>
>> First, I have activated both min and run_lapw in optimize.job to find the
>> energy of the relaxed one, and could realize the serious mistake now.
>>
>> Second, yes, the calculation crashes in the first cycle for +10.
>>
>> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the
>> following message at the first cycle:
>>  "forrtl: severe (67): input statement requires too much data, unit 10,
>> file/case/./case.vector_1".
>>
>> May I find the volume optimization with a smaller RKmax value to avoid
>> the large data error and later I can have scf with the optimized lattice
>> parameters. converged RKmax and Kmesh?
>>
>>
>>
>>
>> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
>> wrote:
>>
>>> Dear experts and users,
>>>
>>> In addition to the above information, I want to mention that commands
>>> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
>>> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
>>> respectively.  The energy versus volume graph (fitted to Murnaghan equation
>>> of state) looks very different from the usual. I am not getting any idea
>>> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
>>> of change in volume. I need your valuable suggestions to proceed with the
>>> calculation.
>>>
>>>
>>>
>>>
>>> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
>>> wrote:
>>>
 Dear experts and users,

 I was calculating the volume optimization in parallel (with 8 cores) of
 an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
 (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
 CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
 set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
 which states "error in parallel lapw2". The scf calculations have been
 completed for the volume changes of -10, -5, 0, 5%.

 Looking forward for your suggestion.
 If you need any additional information please let me know.

 Thank you in advance.

 --
 With regards
 Anupriya Nyayban
 Ph.D. Scholar
 Department of Physics
 NIT Silchar

>>>
>>>
>>> --
>>> With regards
>>> Anupriya Nyayban
>>> Ph.D. Scholar
>>> Department of Physics
>>> NIT Silchar
>>>
>>
>>
>> --
>> With regards
>> Anupriya Nyayban
>> Ph.D. Scholar
>> Department of Physics
>> NIT Silchar
>>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
> ___
> Wien mailing list
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>


-- 
Professor 

Re: [Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear Prof. Blaha,

Previously, I have followed the steps as:
deleted the case.struct file
copied the struct file for +10 as case.struct
x dstart
run_lapw -I -fc 10.0 -p
And, I have got the message as "forrtl: severe (67): input statement
requires too much data, unit 10, file/case/./case.vector_1" at the first
cycle.

Now, I have created a new case directory and saved the +10.struct as
case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
The same message could be seen at the beginning when ""run_lapw -p -fc
10.0" has been executed.

Here, the struct file for +10 is attached below.




On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban  wrote:

> Dear Prof. Blaha,
>
>
> Thank you very much for the help!!
>
> First, I have activated both min and run_lapw in optimize.job to find the
> energy of the relaxed one, and could realize the serious mistake now.
>
> Second, yes, the calculation crashes in the first cycle for +10.
>
> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the
> following message at the first cycle:
>  "forrtl: severe (67): input statement requires too much data, unit 10,
> file/case/./case.vector_1".
>
> May I find the volume optimization with a smaller RKmax value to avoid the
> large data error and later I can have scf with the optimized lattice
> parameters. converged RKmax and Kmesh?
>
>
>
>
> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
> wrote:
>
>> Dear experts and users,
>>
>> In addition to the above information, I want to mention that commands
>> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
>> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
>> respectively.  The energy versus volume graph (fitted to Murnaghan equation
>> of state) looks very different from the usual. I am not getting any idea
>> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
>> of change in volume. I need your valuable suggestions to proceed with the
>> calculation.
>>
>>
>>
>>
>> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
>> wrote:
>>
>>> Dear experts and users,
>>>
>>> I was calculating the volume optimization in parallel (with 8 cores) of
>>> an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
>>> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
>>> GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
>>> CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
>>> set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
>>> which states "error in parallel lapw2". The scf calculations have been
>>> completed for the volume changes of -10, -5, 0, 5%.
>>>
>>> Looking forward for your suggestion.
>>> If you need any additional information please let me know.
>>>
>>> Thank you in advance.
>>>
>>> --
>>> With regards
>>> Anupriya Nyayban
>>> Ph.D. Scholar
>>> Department of Physics
>>> NIT Silchar
>>>
>>
>>
>> --
>> With regards
>> Anupriya Nyayban
>> Ph.D. Scholar
>> Department of Physics
>> NIT Silchar
>>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
>


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar


rbpbsni_10.struct
Description: Binary data
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Re: [Wien] Error in parallel LAPW2

[Peter Blaha]

I don't know what you have done.
My suggestion:

Create a new directory, copy the +10 structfile into this directory (and 
rename it to dirname.struct)

init -b -numk 
run -p -fc 10

If this does not work, post this struct file.

Am 25.03.2021 um 08:04 schrieb Anupriya Nyayban:

Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in optimize.job to find 
the energy of the relaxed one, and could realize the serious mistake now.


Second, yes, the calculation crashes in the first cycle for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found 
the following message at the first cycle:
  "forrtl: severe (67): input statement requires too much data, unit 10, 
file/case/./case.vector_1".


May I find the volume optimization with a smaller RKmax value to avoid 
the large data error and later I can have scf with the optimized lattice 
parameters. converged RKmax and Kmesh?





On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban > wrote:


Dear experts and users,

In addition to the above information, I want to mention that
commands used in optimize.job script are "min -I -j "run_lapw -I -fc
1.0 -i 40 -p"" and "run_lapw -p -ec 0.0001". The RKmax and kmesh are
set to 7.0 and 150 respectively.  The energy versus volume graph
(fitted to Murnaghan equation of state) looks very different from
the usual. I am not getting any idea why lapw2 crashes (error in
paralle lapw2 is shown in lapw2.error) for +10% of change in volume.
I need your valuable suggestions to proceed with the calculation.




On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban mailto:mamani...@gmail.com>> wrote:

Dear experts and users,

I was calculating the volume optimization in parallel (with 8
cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in
the supercell) in a HPC (Processor: dual socket 18 core per
socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM
in balanced configuration, Operating system: CentOS-7.3, using
compiler/intel 2018.5.274). The changes in volume were set to
-10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
which states "error in parallel lapw2". The scf calculations
have been completed for the volume changes of -10, -5, 0, 5%.

Looking forward for your suggestion.
If you need any additional information please let me know.

Thank you in advance.

-- 
With regards

Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



-- 
With regards

Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar

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--
--
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
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Re: [Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in optimize.job to find the
energy of the relaxed one, and could realize the serious mistake now.

Second, yes, the calculation crashes in the first cycle for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the
following message at the first cycle:
 "forrtl: severe (67): input statement requires too much data, unit 10,
file/case/./case.vector_1".

May I find the volume optimization with a smaller RKmax value to avoid the
large data error and later I can have scf with the optimized lattice
parameters. converged RKmax and Kmesh?




On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban  wrote:

> Dear experts and users,
>
> In addition to the above information, I want to mention that commands used
> in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and
> "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
> respectively.  The energy versus volume graph (fitted to Murnaghan equation
> of state) looks very different from the usual. I am not getting any idea
> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
> of change in volume. I need your valuable suggestions to proceed with the
> calculation.
>
>
>
>
> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
> wrote:
>
>> Dear experts and users,
>>
>> I was calculating the volume optimization in parallel (with 8 cores) of
>> an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
>> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
>> GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
>> CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
>> set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
>> which states "error in parallel lapw2". The scf calculations have been
>> completed for the volume changes of -10, -5, 0, 5%.
>>
>> Looking forward for your suggestion.
>> If you need any additional information please let me know.
>>
>> Thank you in advance.
>>
>> --
>> With regards
>> Anupriya Nyayban
>> Ph.D. Scholar
>> Department of Physics
>> NIT Silchar
>>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
>


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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Re: [Wien] Error in parallel LAPW2

[Peter Blaha]

Did you activate both lines (min... and run_lapw ...) ???
Why would one do this ?

Did the calculation for +10  crash in the first/second cycle, or much 
later ?


Presumable you still have the +10   struct file set as current struct 
file. Create a new start density using dstart and run again this case.

x dstart
run_lapw -I -fc 10.0 -p
run_lapw -NI -fc 1 -p -min # usually run_lapw -min is preferred over min

Then save it yourself with the proper filename.

Am 24.03.2021 um 13:12 schrieb Anupriya Nyayban:

Dear experts and users,

In addition to the above information, I want to mention that commands 
used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 
-p"" and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 
and 150 respectively.  The energy versus volume graph (fitted to 
Murnaghan equation of state) looks very different from the usual. I am 
not getting any idea why lapw2 crashes (error in paralle lapw2 is shown 
in lapw2.error) for +10% of change in volume. I need your valuable 
suggestions to proceed with the calculation.





On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban > wrote:


Dear experts and users,

I was calculating the volume optimization in parallel (with 8 cores)
of an orthorhombic 2*2*1 supercell having 80 atoms (in the
supercell) in a HPC (Processor: dual socket 18 core per socket intel
skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced
configuration, Operating system: CentOS-7.3, using compiler/intel
2018.5.274). The changes in volume were set to -10, -5, 0, 5, 10 (in
%). I could find error only in lapw2.erro which states "error in
parallel lapw2". The scf calculations have been completed for the
volume changes of -10, -5, 0, 5%.

Looking forward for your suggestion.
If you need any additional information please let me know.

Thank you in advance.

-- 
With regards

Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar

___
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--
--
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
-
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Re: [Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear experts and users,

In addition to the above information, I want to mention that commands used
in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and
"run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
respectively.  The energy versus volume graph (fitted to Murnaghan equation
of state) looks very different from the usual. I am not getting any idea
why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
of change in volume. I need your valuable suggestions to proceed with the
calculation.




On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban  wrote:

> Dear experts and users,
>
> I was calculating the volume optimization in parallel (with 8 cores) of an
> orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
> GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
> CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
> set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
> which states "error in parallel lapw2". The scf calculations have been
> completed for the volume changes of -10, -5, 0, 5%.
>
> Looking forward for your suggestion.
> If you need any additional information please let me know.
>
> Thank you in advance.
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
>


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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Re: [Wien] error in parallel lapw2

[jayangani ranasinghe]

 Dear Dr. TranI will try that in a new directory. Thank you


On Sunday, 24 March 2019, 4:37:47 am GMT-6,  
wrote:  
 
 I don't know what is the problem. Restart again
in a new directory. Note that "x lapw2 ..." is necessary
only for band character plotting.


On Sunday 2019-03-24 05:55, jayangani ranasinghe wrote:

>Date: Sun, 24 Mar 2019 05:55:54
>From: jayangani ranasinghe 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] error in parallel lapw2
>
>Dear Dr. Tran
>
>Thank you very much for your comment. I tried that. But I am still getting the 
>same error. I noticed from the interface that x lapwso needs -UP switch too.
>However I tried as you said without UP switch also. Both the cases failed with 
>the same error. Below is what I have done.
>
>Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p
>Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p
>Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p
>Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up
>
>
>Last step failed ,
>
>Error in case.output2up  (- header):
>
> Running LAPW2 in single processor mode
> 
>  Modus: QTL  
> no read error
> RECPR LIST: NOFI
>
>
>
>uplapw2.def
>
>10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000
>
>
>
>Can you please notice any other possible reason for this ?
>
>Thank you
>
>
>
>
>
>
>
>
>On Saturday, 23 March 2019, 11:12:20 am GMT-6,  
>wrote:
>
>
>Hi,
>
>1st mistake: between lapw1 and lapw2 you need to execute lapwso:
>x lapwso -orb -p
>
>2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
>the orb potential is included in lapwso and not in lapw1):
>x lapw1 -band -up -p
>x lapw1 -band -dn -p
>
>FT
>
>On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:
>
>>Date: Sat, 23 Mar 2019 17:58:18
>>From: jayangani ranasinghe 
>>Reply-To: A Mailing list for WIEN2k users 
>>To: "Wien@zeus.theochem.tuwien.ac.at" 
>>Subject: [Wien] error in parallel lapw2
>>
>>Dear developers and users.
>>
>>I have completed a scf calculation with hubbard U and SOC included using 
>>wien2k 18.2. I want to do bandstructure calculation now. I am doing these 
>>calculation
>>as batch job submission to a remote computer. I have completed my scf in a 
>>parallel calculation.
>>
>>In the bandstructure calculation I am getting error at lapw2 run. I saw at 
>>the beginning of case.output2up that it says " Running LAPW2 in single 
>>processor
>>mode" which is the reason to crash. But I have put "-p" switch in my command. 
>>Bellow is the steps I tried. First two commands completed without error. But I
>>cannot figure out why lapw2 do not go to parallel mode.
>>
>>
>>x lapw1 -band -orb -up -p
>>x lapw1 -band -orb -dn -p
>>x lapw2 -qtl -band -up -p -so
>>
>>
>>Can you please let me know how to solve this issue
>>
>>Thank you
>>Inoka
>>
>>
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Re: [Wien] error in parallel lapw2

[Gavin Abo]

How did you run "x lapw1 -band -up -p" and so on?

Run Description 1

qsub my_script_all_commands.sh
    - my_script_all_commands.sh is setup to create a .machines on 
the fly [1] and contains all commands:

  ...
 runsp_lapw
 save_lapw -d NiOnoU
 runsp_lapw -orb
 save_lapw -d NiOU
 initso_lapw < input100.txt [2]
 runsp_lapw -orb -so
    x lapw1 -band -up -p
    x lapw1 -band -dn -p
    x lapwso -up -orb -p
    x lapw2 -p -qtl -band -so -up
    ...

Run Description 2

qsub my_script_scf.sh
    - my_script_scf.sh is setup to create a .machines on the fly 
[1] and contains only the scf commands:

 ...
 runsp_lapw
 save_lapw -d NiOnoU
 runsp_lapw -orb
 save_lapw -d NiOU
 initso_lapw < input100.txt [2]
 runsp_lapw -orb -so

qsub my_script_band.sh
    - Same as my_script_scf.sh (where the .machines is created on 
the fly [1] to request the same resources such as number of processors) 
except contains only the bandstructure commands (where run_lapw ... 
runsp_lapw -orb -so have been removed):

    x lapw1 -band -up -p
    x lapw1 -band -dn -p
    x lapwso -up -orb -p
    x lapw2 -p -qtl -band -so -up
    ...

Run Description 3

qsub my_script_scf.sh

Running directly in terminal:
    x lapw1 -band -up -p
    x lapw1 -band -dn -p
    x lapwso -up -orb -p
    x lapw2 -p -qtl -band -so -up
    ...

The third way of running above might fail with the "Running LAPW2 in 
single processor mode" as the batch job submission was not used and the 
.machines needed to change from single processor mode to parallel is not 
created on the fly.


There are course other ways a run may have been done, such as with w2web 
[3].


[1] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16395.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10371.html



On 3/23/2019 10:55 PM, jayangani ranasinghe wrote:

Dear Dr. Tran

Thank you very much for your comment. I tried that. But I am still 
getting the same error. I noticed from the interface that x lapwso 
needs -UP switch too. However I tried as you said without UP switch 
also. Both the cases failed with the same error. Below is what I have 
done.


Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p
Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p
Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p
Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up


Last step failed ,

Error in case.output2up  (- header):

 Running LAPW2 in single processor mode

  Modus: QTL
 no read error
 RECPR LIST: NOFI



uplapw2.def

10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000



Can you please notice any other possible reason for this ?

Thank you








On Saturday, 23 March 2019, 11:12:20 am GMT-6, 
 wrote:



Hi,

1st mistake: between lapw1 and lapw2 you need to execute lapwso:
x lapwso -orb -p

2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
the orb potential is included in lapwso and not in lapw1):
x lapw1 -band -up -p
x lapw1 -band -dn -p

FT

On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:

>Date: Sat, 23 Mar 2019 17:58:18
>From: jayangani ranasinghe >
>Reply-To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
>To: "Wien@zeus.theochem.tuwien.ac.at 
" 
mailto:Wien@zeus.theochem.tuwien.ac.at>>

>Subject: [Wien] error in parallel lapw2

>
>Dear developers and users.
>
>I have completed a scf calculation with hubbard U and SOC included 
using wien2k 18.2. I want to do bandstructure calculation now. I am 
doing these calculation
>as batch job submission to a remote computer. I have completed my scf 
in a parallel calculation.

>
>In the bandstructure calculation I am getting error at lapw2 run. I 
saw at the beginning of case.output2up that it says " Running LAPW2 in 
single processor
>mode" which is the reason to crash. But I have put "-p" switch in my 
command. Bellow is the steps I tried. First two commands completed 
without error. But I

>cannot figure out why lapw2 do not go to parallel mode.
>
>
>x lapw1 -band -orb -up -p
>x lapw1 -band -orb -dn -p
>x lapw2 -qtl -band -up -p -so
>
>
>Can you please let me know how to solve this issue
>
>Thank you
>Inoka
>
>
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Re: [Wien] error in parallel lapw2

[tran]

I don't know what is the problem. Restart again
in a new directory. Note that "x lapw2 ..." is necessary
only for band character plotting.


On Sunday 2019-03-24 05:55, jayangani ranasinghe wrote:


Date: Sun, 24 Mar 2019 05:55:54
From: jayangani ranasinghe 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] error in parallel lapw2

Dear Dr. Tran

Thank you very much for your comment. I tried that. But I am still getting the 
same error. I noticed from the interface that x lapwso needs -UP switch too.
However I tried as you said without UP switch also. Both the cases failed with 
the same error. Below is what I have done.

Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p
Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p
Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p
Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up


Last step failed ,

Error in case.output2up  (- header):

 Running LAPW2 in single processor mode
 
  Modus: QTL  
 no read error
 RECPR LIST: NOFI



uplapw2.def

10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000



Can you please notice any other possible reason for this ?

Thank you








On Saturday, 23 March 2019, 11:12:20 am GMT-6,  
wrote:


Hi,

1st mistake: between lapw1 and lapw2 you need to execute lapwso:
x lapwso -orb -p

2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
the orb potential is included in lapwso and not in lapw1):
x lapw1 -band -up -p
x lapw1 -band -dn -p

FT

On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:


Date: Sat, 23 Mar 2019 17:58:18
From: jayangani ranasinghe 
Reply-To: A Mailing list for WIEN2k users 
To: "Wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] error in parallel lapw2

Dear developers and users.

I have completed a scf calculation with hubbard U and SOC included using wien2k 
18.2. I want to do bandstructure calculation now. I am doing these calculation
as batch job submission to a remote computer. I have completed my scf in a 
parallel calculation.

In the bandstructure calculation I am getting error at lapw2 run. I saw at the 
beginning of case.output2up that it says " Running LAPW2 in single processor
mode" which is the reason to crash. But I have put "-p" switch in my command. 
Bellow is the steps I tried. First two commands completed without error. But I
cannot figure out why lapw2 do not go to parallel mode.


x lapw1 -band -orb -up -p
x lapw1 -band -orb -dn -p
x lapw2 -qtl -band -up -p -so


Can you please let me know how to solve this issue

Thank you
Inoka



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Re: [Wien] error in parallel lapw2

[jayangani ranasinghe]

 Dear Dr. Tran
Thank you very much for your comment. I tried that. But I am still getting the 
same error. I noticed from the interface that x lapwso needs -UP switch too. 
However I tried as you said without UP switch also. Both the cases failed with 
the same error. Below is what I have done.
Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p
Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p
Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p
Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up

Last step failed , 

Error in case.output2up  (- header):

 Running LAPW2 in single processor mode
  
  Modus: QTL  
 no read error
 RECPR LIST: NOFI



uplapw2.def 

10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000


Can you please notice any other possible reason for this ?
Thank you








On Saturday, 23 March 2019, 11:12:20 am GMT-6,  
wrote:  
 
 Hi,

1st mistake: between lapw1 and lapw2 you need to execute lapwso:
x lapwso -orb -p

2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
the orb potential is included in lapwso and not in lapw1):
x lapw1 -band -up -p
x lapw1 -band -dn -p

FT

On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:

>Date: Sat, 23 Mar 2019 17:58:18
>From: jayangani ranasinghe 
>Reply-To: A Mailing list for WIEN2k users 
>To: "Wien@zeus.theochem.tuwien.ac.at" 
>Subject: [Wien] error in parallel lapw2
>
>Dear developers and users.
>
>I have completed a scf calculation with hubbard U and SOC included using 
>wien2k 18.2. I want to do bandstructure calculation now. I am doing these 
>calculation
>as batch job submission to a remote computer. I have completed my scf in a 
>parallel calculation.
>
>In the bandstructure calculation I am getting error at lapw2 run. I saw at the 
>beginning of case.output2up that it says " Running LAPW2 in single processor
>mode" which is the reason to crash. But I have put "-p" switch in my command. 
>Bellow is the steps I tried. First two commands completed without error. But I
>cannot figure out why lapw2 do not go to parallel mode.
>
>
>x lapw1 -band -orb -up -p
>x lapw1 -band -orb -dn -p
>x lapw2 -qtl -band -up -p -so
>
>
>Can you please let me know how to solve this issue
>
>Thank you
>Inoka
>
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Re: [Wien] error in parallel lapw2

[tran]

Hi,

1st mistake: between lapw1 and lapw2 you need to execute lapwso:
x lapwso -orb -p

2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
the orb potential is included in lapwso and not in lapw1):
x lapw1 -band -up -p
x lapw1 -band -dn -p

FT

On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:


Date: Sat, 23 Mar 2019 17:58:18
From: jayangani ranasinghe 
Reply-To: A Mailing list for WIEN2k users 
To: "Wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] error in parallel lapw2

Dear developers and users.

I have completed a scf calculation with hubbard U and SOC included using wien2k 
18.2. I want to do bandstructure calculation now. I am doing these calculation
as batch job submission to a remote computer. I have completed my scf in a 
parallel calculation.

In the bandstructure calculation I am getting error at lapw2 run. I saw at the 
beginning of case.output2up that it says " Running LAPW2 in single processor
mode" which is the reason to crash. But I have put "-p" switch in my command. 
Bellow is the steps I tried. First two commands completed without error. But I
cannot figure out why lapw2 do not go to parallel mode.


x lapw1 -band -orb -up -p
x lapw1 -band -orb -dn -p
x lapw2 -qtl -band -up -p -so


Can you please let me know how to solve this issue

Thank you
Inoka

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Re: [Wien] error in parallel lapw2

[Gavin Abo]

Are you using the NERSC cluster mentioned at:

http://www.nersc.gov/users/software/applications/materials-science/wien2k/

If so, I see:

Need Help?

Consulting and questions

https://help.nersc.gov
1-800-66-NERSC, option 3
or 510-486-8613 Monday - Friday 8-5 Pacific

It should be better to ask that cluster help desk if that is the case.

The error says "srun: error: No hardware architecture specified (-C)!".

Probably you need to add "#SBATCH -C haswell" to the job script or one 
of the other architectures to remove that error as mentioned at:


http://www.nersc.gov/users/computational-systems/cori/running-jobs/batch-jobs/


On 10/20/2018 12:37 PM, Dr. K. C. Bhamu wrote:

Dear Gavin,
(updated)
I am writing on behalf of Ms. Bushra, as she is not able to reply for 
now, with some test on the same cluster with wien2k version 17.1 and 18.2.


The actual error what she/me see is "/usr/common/nsg/bin/mpirun: 
Permission denied" which may be solved by cluster admin only.


For Wien2k_17.1 the mpirun was defined as "mpirun -n _NP_ -machinefile 
_HOSTS_ _EXEC_"


As in one of the thread Prof. Peter suggested to use "ifort + slurm".

Yes, I just installed Wien2k_18.2 at NERSC with ifort+slurm system 
environment.


and the mpirun command is now "srun -K -N_nodes_ -n_NP_ -r_offset_ 
_PINNING_ _EXEC_"


But still I face same error.

The error is same and it does't matter if we have mpirun or srun [1]. 
Only srun and mpirun word changes in the error.



In the past I faces same error and cluster admin only could solve so 
let us first write to cluster admin and will update here the final 
outcome.


If you have any advice that can help to get rid of this issue please 
let us know.


[1]
srun: error: No hardware architecture specified (-C)!
srun: error: Unable to allocate resources: Unspecified error
srun: fatal: --relative option invalid for job allocation request
srun: error: No hardware architecture specified (-C)!
srun: error: Unable to allocate resources: Unspecified error
LAO.scf1up_1: No such file or directory.
grep: No match.
srun: fatal: --relative option invalid for job allocation request
srun: error: No hardware architecture specified (-C)!
srun: error: Unable to allocate resources: Unspecified error
LAO.scf1dn_1: No such file or directory.
grep: No match.
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory
grep: No match.
grep: No match.
grep: No match.

>   stop error
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Re: [Wien] error in parallel lapw2

[Dr. K. C. Bhamu]

Dear Gavin,
(updated)
I am writing on behalf of Ms. Bushra, as she is not able to reply for now,
with some test on the same cluster with wien2k version 17.1 and 18.2.

The actual error what she/me see is "/usr/common/nsg/bin/mpirun: Permission
denied" which may be solved by cluster admin only.

For Wien2k_17.1 the mpirun was defined as "mpirun -n _NP_ -machinefile
_HOSTS_ _EXEC_"

As in one of the thread Prof. Peter suggested to use "ifort + slurm".

Yes, I just installed Wien2k_18.2 at NERSC with ifort+slurm system
environment.

and the mpirun command is now "srun -K -N_nodes_ -n_NP_ -r_offset_
_PINNING_ _EXEC_"

But still I face same error.

The error is same and it does't matter if we have mpirun or srun [1]. Only
srun and mpirun word changes in the error.


In the past I faces same error and cluster admin only could solve so let us
first write to cluster admin and will update here the final outcome.

If you have any advice that can help to get rid of this issue please let us
know.

[1]
srun: error: No hardware architecture specified (-C)!
srun: error: Unable to allocate resources: Unspecified error
srun: fatal: --relative option invalid for job allocation request
srun: error: No hardware architecture specified (-C)!
srun: error: Unable to allocate resources: Unspecified error
LAO.scf1up_1: No such file or directory.
grep: No match.
srun: fatal: --relative option invalid for job allocation request
srun: error: No hardware architecture specified (-C)!
srun: error: Unable to allocate resources: Unspecified error
LAO.scf1dn_1: No such file or directory.
grep: No match.
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory
grep: No match.
grep: No match.
grep: No match.

>   stop error



On Sat, Oct 20, 2018 at 8:01 PM Gavin Abo  wrote:

> 1. It looks like you are using WIEN2k 17.1.  Some serious bugs were found
> in that version [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].
> Consider installing and using WIEN2k 18.2 which has the fixes to it.  Also,
> WIEN2k 18.2 can be patched according to previous mailing list posts [
> https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ].
>
> 2. Regarding your "file LAO.vspup is missing, i think it automatically
> generated during parallel lapw2", the case.vspup file should have been
> generated by lapw0.  See Table 4.3 on page 36 of the WIEN2k 18.2 usersguide
> [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]
> where it has program LAPW0 generates necessary case.vsp(up/dn).
>
> 3. I suggest you investigate why the LAO.vspup "can't open unit: 18" error
> happens with lapw2 but not with lapw1.  For example, did LAO.vspup exist
> with a non-zero file size after lapw0 completed, did it exist with a
> non-zero file size for lapw1, and did it get deleted or become zero in file
> size or loose node connection(s) just before lapw2?
>
> Is your .machines setup to run k-point parallel, mpi parallel, or a mix of
> both?  It looks like the job script that creates the .machines on the fly
> was not provided that shows that.
>
> If mpi parallel, using WIEN2k 18.2:
>
> 1. Run: ./siteconfig
> 2. Select Compiling Options, Selection: O
> 3. Select Parallel options, Selection: PO
> 4. What is MPIRUN set to?
>
> You also might check your mpirun command and talk with your cluster
> administrator to see if a supported mpi run command is being used for the
> system [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17628.html
> ].
>
> Have you checked the standard output/error file?  This file name can vary
> from one system to another.  So you have to check your scheduling/queue
> system documentation to see what the default file(s) is called or use an
> option to name it yourself [ for example,
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18080.html
> ].  If there is a mpi run error, it usually shows up in that file.
>
> You also might have to check the hidden dot files [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html
> ] and output files (like case.output0, case.output1, etc.).
>
>
> On 10/20/2018 1:58 AM, BUSHRA SABIR wrote:
>
> Dear Peter Blaha and wien2k users
>
> I am facing one problem in parallel execution of job script. I am working
> on LaXO3 materials. initialization is ok but when i submitted job file on
> cluster for parallel execution with command line runsp_lapw -cc 0.001 -ec
> 0.0001 -i 40 -p .
>
> following error apears.cat *.error
>
> 'LAPW2' - can't open unit:
> 18
>  'LAPW2' -filename:
> LAO.vspup
>  'LAPW2' -  status: old  form:
> formatted
> **  testerror: Error in Parallel LAPW2
>
> file LAO.vspup is missing, i think it automatically generated during
> parallel lapw2
>
> i checked testpara1_lapw
> #
> # TESTPARA1 #
> #
>
> Sat Oct 20 00:22:39 PDT 2018
>
>

Re: [Wien] error in parallel lapw2

[Gavin Abo]

1. It looks like you are using WIEN2k 17.1.  Some serious bugs were 
found in that version [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. Consider 
installing and using WIEN2k 18.2 which has the fixes to it. Also, WIEN2k 
18.2 can be patched according to previous mailing list posts [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ].


2. Regarding your "file LAO.vspup is missing, i think it automatically 
generated during parallel lapw2", the case.vspup file should have been 
generated by lapw0.  See Table 4.3 on page 36 of the WIEN2k 18.2 
usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] 
where it has program LAPW0 generates necessary case.vsp(up/dn).


3. I suggest you investigate why the LAO.vspup "can't open unit: 18" 
error happens with lapw2 but not with lapw1.  For example, did LAO.vspup 
exist with a non-zero file size after lapw0 completed, did it exist with 
a non-zero file size for lapw1, and did it get deleted or become zero in 
file size or loose node connection(s) just before lapw2?


Is your .machines setup to run k-point parallel, mpi parallel, or a mix 
of both?  It looks like the job script that creates the .machines on the 
fly was not provided that shows that.


If mpi parallel, using WIEN2k 18.2:

1. Run: ./siteconfig
2. Select Compiling Options, Selection: O
3. Select Parallel options, Selection: PO
4. What is MPIRUN set to?

You also might check your mpirun command and talk with your cluster 
administrator to see if a supported mpi run command is being used for 
the system [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17628.html 
].


Have you checked the standard output/error file?  This file name can 
vary from one system to another.  So you have to check your 
scheduling/queue system documentation to see what the default file(s) is 
called or use an option to name it yourself [ for example, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18080.html 
].  If there is a mpi run error, it usually shows up in that file.


You also might have to check the hidden dot files [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html 
] and output files (like case.output0, case.output1, etc.).



On 10/20/2018 1:58 AM, BUSHRA SABIR wrote:

Dear Peter Blaha and wien2k users

I am facing one problem in parallel execution of job script. I am 
working on LaXO3 materials. initialization is ok but when i submitted 
job file on cluster for parallel execution with command line 
runsp_lapw -cc 0.001 -ec 0.0001 -i 40 -p .


following error apears.cat *.error

'LAPW2' - can't open unit: 18
 'LAPW2' -    filename: LAO.vspup
 'LAPW2' -  status: old  form: formatted
**  testerror: Error in Parallel LAPW2

file LAO.vspup is missing, i think it automatically generated during 
parallel lapw2


i checked testpara1_lapw
#
# TESTPARA1 #
#

Sat Oct 20 00:22:39 PDT 2018

    lapw1para has finished

 for testpara2_lapw
#
# TESTPARA1 #
#

Sat Oct 20 00:22:39 PDT 2018

    lapw1para has finished

At the end of day file following error is shown

0.088u 0.060s 0:05.14 2.7%    0+0k 0+288io 0pf+0w
>   lapw2 -up -p      (23:56:15) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.048u 0.312s 0:00.72 48.6%    0+0k 11386+96io 36pf+0w
error: command 
/global/common/sw/cray/cnl6/haswell/wien2k/17.1/intel/17.0.2.174/wkteycp/lapw2para 
-up uplapw2.def   failed


i go through mailing list but could not find solution.


Bushra
PhD student
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Re: [Wien] error in parallel lapw2

[tran]

Hi,

Does it occur everytime you start this job?

FT

On Saturday 2018-10-20 09:58, BUSHRA SABIR wrote:


Date: Sat, 20 Oct 2018 09:58:28
From: BUSHRA SABIR 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] error in parallel lapw2

Dear Peter Blaha and wien2k users

I am facing one problem in parallel execution of job script. I am working on 
LaXO3 materials. initialization is ok but when i submitted job file on cluster 
for
parallel execution with command line runsp_lapw -cc 0.001 -ec 0.0001 -i 40 -p .

following error apears.cat *.error

'LAPW2' - can't open unit: 18    
 'LAPW2' -    filename: LAO.vspup     
 'LAPW2' -  status: old  form: formatted  
**  testerror: Error in Parallel LAPW2

file LAO.vspup is missing, i think it automatically generated during parallel 
lapw2

i checked testpara1_lapw
#
# TESTPARA1 #
#

Sat Oct 20 00:22:39 PDT 2018

    lapw1para has finished

 for testpara2_lapw
#
# TESTPARA1 #
#

Sat Oct 20 00:22:39 PDT 2018

    lapw1para has finished

At the end of day file following error is shown

0.088u 0.060s 0:05.14 2.7%    0+0k 0+288io 0pf+0w

   lapw2 -up -p      (23:56:15) running LAPW2 in parallel mode

**  LAPW2 crashed!
0.048u 0.312s 0:00.72 48.6%    0+0k 11386+96io 36pf+0w
error: command   
/global/common/sw/cray/cnl6/haswell/wien2k/17.1/intel/17.0.2.174/wkteycp/lapw2para
 -up uplapw2.def   failed

i go through mailing list but could not find solution.


Bushra
PhD student


[01.gif]



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Re: [Wien] Error in Parallel LAPW2

[Gavin Abo]

You should check for ghoststate:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html

You can try adjusting RMT or energy parameters:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html
http://www.wien2k.at/reg_user/faq/qtlb.html

If starting density is bad, sometimes adjust iqtlsave:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09836.html

On 4/20/2014 11:02 AM, Saleem Ayaz wrote:

Dear users
During SCF calculation of La2CrCoO6 I got the error
Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?
**  testerror: Error in Parallel LAPW2

How to deal with this? Help me please.
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