date:20150710

[Wien] Re[wien] commlib error

2015-07-10 Thread Imran Khan

Dear Prof. Blaha, *Lau*rence Marks,  and Gavin Abo,
Thanks for your valuable suggestions, Currently I am working with your
suggestions and I will let you inform if the problem is solved.
For Prof. Laurence Marks:
Sir these were my options during installation (k-point parallelization)
*System: linuxif111*
*Wien Version: WIEN2k_14.2*
f90 compiler: ifort and C compiler icc










*Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback F FFTW options:  -DFFTW3
-/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/include
L
  Linker Flags:$(FOPT)
-L/applic/compilers/intel/11.1/mkl/lib/em64t -pthread P   Preprocessor
flags   '-DParallel' R   R_LIB (LAPACK+BLAS): -lmkl_lapack
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide FL
 FFTW_LIBS:   -lfftw3_mpi -lfftw3
-L/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/libparallel
f90 compiler mpif90   FFTW3 FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3
-L/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/lib
 +   -DFFTW3
-I/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/include
(already set) RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64
-lmkl_solver_lp64 -lmkl_blacs_lp64 $(R_LIBS) FP
 FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-Dmkl_scalapack -traceback MP  MPIRUN commando: mpirun -np _NP_
-machinefile _HOSTS_ _EXEC_and this is my job script#!/bin/bash#$ -V#$
-cwd#$ -N FM-Pr#$ -pe mpi_fu 47#$ -q normal#$ -R yes#$ -l h_rt=48:00:00echo
"Got $NSLOTS slots."cat $TMPDIR/machines# enables $TMPDIR/rsh to catch rsh
calls if availablecd $SGE_O_WORKDIRrm -f .machinesecho 'granularity:1'
>>.machinesecho 'extrafine:1' >>.machinesi=1while ((i <= NSLOTS))doecho -n
'1:' >>.machineshead -n $i $TMPDIR/machines |tail -n 1 >>
.machines((i=i+1))donerunsp_lapw -p -orb -i 1000 -ec 0.0001 -cc 0.001and
sir I did some calculations for Monolayer phosphorene previously, but face
no problem like this during that calculation.Best regardsImran khan*
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Re: [Wien] Error in spin orbit coupling calculation

2015-07-10 Thread Paresh Chandra Rout

Thanks for the reply . I followed the exact procedure as
run[sp]_lapw
save_lapw case_nrel
initso_lapw
run[sp]_lapw -so
still I am getting the same error . Is there anything I need to do ? kindly
give me some suggestion .

Kind regards
Paresh

On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks 
wrote:

> One additional comment,*-ec 0.01 * is not meaningful (1E-10 Ryd).
> DFT calculations are rarely accurate to 1E-4 Ryd, so just use the default
> of -ec 0.0001. While one can converge calculations to better than 1E-4 Ryd,
> in almost all cases this has no physical significance.
>
> N.B., I believe an exception would be for phonon calculations.
>
> On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo  wrote:
>
>>  The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and
>> lapw1 difference is described in section "7.5 LAPW1 (generates eigenvalues
>> and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 [
>> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
>>
>> It is recommended to follow the procedure in section "4.5.5 Spin-orbit
>> interaction" of the WIEN2k 14.2 usersguide on page 47, where a
>> spin-polarized calculation is followed by a spin-orbit calculation (and not
>> the other way around).
>>
>> Using WIEN2k 14.2 with clmchange.f fix [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html
>> ]?
>>
>>
>> On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:
>>
>> Dear all,
>> I am very new to WIEN2k . I was doing a spin-orbit calculation for a
>> transition metal oxide compound by using WIEN2k_14.2. I followed the
>> procedure of spin-orbit calculation from manual. I had run spin-orbit
>> calculation followed by a simply spin-polarized calculation. But I got the
>> following error
>>
>>
>> *lapwso -up  -p -c   (23:30:00) running LAPWSO in parallel mode **LAPWSO
>> crashed*
>>
>>
>> * 0.303u 0.387s 0:16.78 4.0%  0+0k 2696+4744io 10pf+0w error: command
>>   /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def   failed
>> stop error*
>>   I had just run the following command line
>> *runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI &*
>>
>>  But one thing I had noticed that the simply spin-polarized scf ran in * 
>> lapw0_mpi , lapw1c_mpi,
>> and  lapw2c_mpi *mode . Before I had done spin polarized scf calculation
>> for another system, the scf was simply running in lapw0_mpi , lapw1_mpi,
>> lapw2_mpi mode.
>> Can any body tell me what's going wrong ? What is the difference between * 
>> lapw1c_mpi
>> and  lapw1_mpi *mode ?
>> Any help would be highly appreciated .
>>
>>
>>
>>  Kind Regards
>>  Paresh Chandra Rout
>> Research Scholar
>> Indian Institute of Science education and Research, Bhopal
>>
>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> 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
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
>
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Re: [Wien] SCF is not conversed in 11 iteration for TiC test case

2015-07-10 Thread Dr. K. C. Bhamu

Thank You Prof Marks
But I also tried with -ec 0.0001 and left unchecked -cc as mentioned below:

>Dear All wien2k users
>>
>>  I have selected the following parameters: 3% reduction, rkmax 7, lmax
>> 10, kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file,
>> instgen_lapw - no spin polarised, PBE96, -6.0.
>>
>>  When I click on *Prepare input files *then I got the following files
>>
>> in0, in1, in2, inc and inm files generated (*no case.in1c file is
>> generated0*.
>>
>> with -ec 0.0001
>>
>> *It SCF conversed into 9 iterations* and energy analysis is as below:
>>
>>
>> --- ENE ---
>> :ENE  : ** TOTAL ENERGY IN Ry =-1784.13380728
>> :ENE  : ** TOTAL ENERGY IN Ry =-1784.08745504
>> :ENE  : ** TOTAL ENERGY IN Ry =-1784.00297754
>> :ENE  : ** TOTAL ENERGY IN Ry =-1783.98554678
>> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96353428
>> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96497501
>> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96268090
>> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96263476
>> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96261344
>>
>> --- FER ---
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6933434621
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6983570438
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7109073318
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7152568186
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968
>>
>>
>>  Plz help me how to overcome this problem so that my SCF also converse in
>> 11 iterations.
>>
>>  With thanks and regards
>>  Dr. Bhamu
>>
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> 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
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Need your help

2015-07-10 Thread Gavin Abo

You can read on the "WIEN2k-FAQ: QTL-B" page (link in the post at 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html 
) about what it means to have an "E-top -200.0" (like in your error 
message).


In order to diagnosis why it could not find E-TOP, you should look at 
files like case.struct, case.in1, and case.scf1 as described in the 
WIEN2k usersguide [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11677.html 
] and on the "WIEN2k-FAQ: The SCF cycle fails after a few iterations" 
page [ http://www.wien2k.at/reg_user/faq/scf.html ].


On 7/10/2015 10:19 AM, sikander Azam wrote:

Dear All
please help me how to solve this problem
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015
**  check ERROR FILES!
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2
 'SELECT' - E-bottom   -3.02345   E-top -200.0
Regards
Azam

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Re: [Wien] SCF is not conversed in 11 iteration for TiC test case

2015-07-10 Thread Laurence Marks

You do not have a problem! The charge convergence is very sensitive to
numerical issues, so using -cc 0.0001 demands a lot and is probably not a
good idea.

Until you understand Wien2k well, perhaps best to stay with defaults.

On Fri, Jul 10, 2015 at 10:48 AM, Dr. K. C. Bhamu 
wrote:

>Dear All wien2k users
>
>  I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM)
> 64  bit with latest ifort and mkl library.
>  I tried to get SCF as mentioned in UG but the SCF is conversed in 14
> iterations
>
>  With -cc 0.0001
>
>  I have selected the following parameters: 3% reduction, rkmax 7, lmax 10,
> kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file,
> instgen_lapw - no spin polarised, PBE96, -6.0.
>
>  When I click on *Prepare input files *then I got the following files
>
> in0, in1, in2, inc and inm files generated.
>
> I left unchecked -ec.
>
> The following are the energy analysis:
>
> Analysis of parameter:
> :ENE :FER
> in TiC.scf (showing last 10 / 1 lines)
>
> --- ENE ---
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96353428
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96497501
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96268090
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96263476
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96261344
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96261624
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96261968
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96262016
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96262061
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96262092
> --- FER ---
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7300270359
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7301998769
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302566406
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302677380
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302878329
> ...
>
> with -ec 0.0001
>
> It SCF conversed into 9 iterations and energy analysis is as below:
>
>
> --- ENE ---
> :ENE  : ** TOTAL ENERGY IN Ry =-1784.13380728
> :ENE  : ** TOTAL ENERGY IN Ry =-1784.08745504
> :ENE  : ** TOTAL ENERGY IN Ry =-1784.00297754
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.98554678
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96353428
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96497501
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96268090
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96263476
> :ENE  : ** TOTAL ENERGY IN Ry =-1783.96261344
>
> --- FER ---
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6933434621
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6983570438
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7109073318
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7152568186
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968
>
>
>  Plz help me how to overcome this problem so that my SCF also converse in
> 11 iterations.
>
>  With thanks and regards
>  Dr. Bhamu
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
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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[Wien] Need your help

2015-07-10 Thread sikander Azam

Dear All
please help me how to solve this problem
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015
**  check ERROR FILES!
Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Error in LAPW1
 'SELECT' - no energy limits found for atom  12  L= 2

 'SELECT' - E-bottom   -3.02345   E-top -200.0

Regards
Azam
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[Wien] SCF is not conversed in 11 iteration for TiC test case

2015-07-10 Thread Dr. K. C. Bhamu

Dear All wien2k users

I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM)
64  bit with latest ifort and mkl library.
I tried to get SCF as mentioned in UG but the SCF is conversed in 14
iterations

With -cc 0.0001

I have selected the following parameters: 3% reduction, rkmax 7, lmax 10,
kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file,
instgen_lapw - no spin polarised, PBE96, -6.0.

When I click on *Prepare input files *then I got the following files

in0, in1, in2, inc and inm files generated.

I left unchecked -ec.

The following are the energy analysis:

Analysis of parameter:
:ENE :FER
in TiC.scf (showing last 10 / 1 lines)

--- ENE ---
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96353428
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96497501
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96268090
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96263476
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96261344
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96261624
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96261968
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96262016
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96262061
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96262092
--- FER ---
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7300270359
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7301998769
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302566406
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302677380
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302878329
...

with -ec 0.0001

It SCF conversed into 9 iterations and energy analysis is as below:


--- ENE ---
:ENE  : ** TOTAL ENERGY IN Ry =-1784.13380728
:ENE  : ** TOTAL ENERGY IN Ry =-1784.08745504
:ENE  : ** TOTAL ENERGY IN Ry =-1784.00297754
:ENE  : ** TOTAL ENERGY IN Ry =-1783.98554678
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96353428
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96497501
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96268090
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96263476
:ENE  : ** TOTAL ENERGY IN Ry =-1783.96261344

--- FER ---
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6933434621
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6983570438
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7109073318
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7152568186
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968


Plz help me how to overcome this problem so that my SCF also converse in 11
iterations.

With thanks and regards
Dr. Bhamu
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Re: [Wien] commlib error

2015-07-10 Thread Gavin Abo


An additional comment, in the post at:

https://arc.liv.ac.uk/pipermail/gridengine-users/2010-October/032729.html

You can see that they have the error of the form:

error: commlib error: got select error (Connection reset by peer)
error: executing task of job x failed: failed sending task to 
execd@hostname: can't find connection


It looks like they might have tracked down the problem to the master 
daemon (qmaster), as seen in the post at:


https://arc.liv.ac.uk/pipermail/gridengine-users/2010-October/032758.html

So, maybe, the error could be caused by a daemon problem (with the 
tachyon1478 node).


On 7/10/2015 5:01 AM, Laurence Marks wrote:


From a brief Google search this is an mpi error.

How did you compile, it is easy to use wrong blacs combinations.

Have you run simpler cases such as TiC first?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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

On Jul 10, 2015 03:05, "Imran Khan" > wrote:


Dear wien2k experts and users,
I am using wien2k version 14.2 on a queuing system (SGE), with
intel compiler 11.1, MPI libraries mpi/openmpi-1.6.3 and math
libraries fftw-3.3.4. With these options I install Wien2K without
any compile time error.
The purpose of my calculation is to find the stable site for
different substituents in NdFeB intermetallics.
I am running the case.struct given in the attachment, using 200 (6
6 4) k-points. My RKmax value is 7 and Gmax is 12, and I am using
LDA+U method.
I am using the following command  runsp_lapw -p -orb -i 80 -ec
0.0001 -cc 0.001
Every time I submit my job after few scf cycles the job is
terminated with the following error in the error tag file.

error: commlib error: got select error (Connection reset by peer)
error: executing task of job 2424636 failed: failed sending task
to execd@tachyon1478: can't find connection
.
.
.
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
real0m53.638s
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file

/home01/x1030imr/khan/Wien2K/Neomagnet/Pr-doped/f-site/AFM/Pr-Af/Pr-Af.scf2up_31
Image  PCRoutine  LineSource
sumpara004A671D  Unknown Unknown  Unknown
sumpara004A5225  Unknown Unknown  Unknown
sumpara00456259  Unknown Unknown  Unknown
sumpara00416A5A  Unknown Unknown  Unknown
sumpara00416250  Unknown Unknown  Unknown
sumpara00421E3D  Unknown Unknown  Unknown
sumpara00410771  scfsum_ 126  scfsum.f
sumpara0040EE82  MAIN__219  sumpara.f
sumpara004033DC  Unknown Unknown  Unknown
libc.so.6  0035AA81D974  Unknown Unknown  Unknown
sumpara004032E9  Unknown Unknown  Unknown
cp: cannot stat `.in.tmp': No such file or directory

I have discussed this error with the engineers of that queuing
system (tachyon), and I have searched the mailing list as well but
could not find any solutions.
your guidance to solve this issue will be greatly appreciated.
Best regards
Imran.

___
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Re: [Wien] Error in spin orbit coupling calculation

2015-07-10 Thread Laurence Marks

One additional comment,*-ec 0.01 * is not meaningful (1E-10 Ryd).
DFT calculations are rarely accurate to 1E-4 Ryd, so just use the default
of -ec 0.0001. While one can converge calculations to better than 1E-4 Ryd,
in almost all cases this has no physical significance.

N.B., I believe an exception would be for phonon calculations.

On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo  wrote:

>  The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and
> lapw1 difference is described in section "7.5 LAPW1 (generates eigenvalues
> and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 [
> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
>
> It is recommended to follow the procedure in section "4.5.5 Spin-orbit
> interaction" of the WIEN2k 14.2 usersguide on page 47, where a
> spin-polarized calculation is followed by a spin-orbit calculation (and not
> the other way around).
>
> Using WIEN2k 14.2 with clmchange.f fix [
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html
> ]?
>
>
> On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:
>
> Dear all,
> I am very new to WIEN2k . I was doing a spin-orbit calculation for a
> transition metal oxide compound by using WIEN2k_14.2. I followed the
> procedure of spin-orbit calculation from manual. I had run spin-orbit
> calculation followed by a simply spin-polarized calculation. But I got the
> following error
>
>
> *lapwso -up  -p -c   (23:30:00) running LAPWSO in parallel mode **LAPWSO
> crashed*
>
>
> * 0.303u 0.387s 0:16.78 4.0%  0+0k 2696+4744io 10pf+0w error: command
>   /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def   failed
> stop error*
>   I had just run the following command line
> *runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI &*
>
>  But one thing I had noticed that the simply spin-polarized scf ran in * 
> lapw0_mpi , lapw1c_mpi,
> and  lapw2c_mpi *mode . Before I had done spin polarized scf calculation
> for another system, the scf was simply running in lapw0_mpi , lapw1_mpi,
> lapw2_mpi mode.
> Can any body tell me what's going wrong ? What is the difference between * 
> lapw1c_mpi
> and  lapw1_mpi *mode ?
> Any help would be highly appreciated .
>
>
>
>  Kind Regards
>  Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science education and Research, Bhopal
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
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 spin orbit coupling calculation

2015-07-10 Thread Gavin Abo

The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and 
lapw1 difference is described in section "7.5 LAPW1 (generates 
eigenvalues and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 
[ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].


It is recommended to follow the procedure in section "4.5.5 Spin-orbit 
interaction" of the WIEN2k 14.2 usersguide on page 47, where a 
spin-polarized calculation is followed by a spin-orbit calculation (and 
not the other way around).


Using WIEN2k 14.2 with clmchange.f fix [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html ]?


On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote:

Dear all,
I am very new to WIEN2k . I was doing a spin-orbit calculation for a 
transition metal oxide compound by using WIEN2k_14.2. I followed the 
procedure of spin-orbit calculation from manual. I had run spin-orbit 
calculation followed by a simply spin-polarized calculation. But I got 
the following error


*lapwso -up  -p -c   (23:30:00) running LAPWSO in parallel mode
**LAPWSO crashed*
*
0.303u 0.387s 0:16.78 4.0%  0+0k 2696+4744io 10pf+0w
error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c 
lapwso.def   failed


stop error
*
 I had just run the following command line
*runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI &*

But one thing I had noticed that the simply spin-polarized scf ran in 
* lapw0_mpi , lapw1c_mpi, and  lapw2c_mpi *mode . Before I had done 
spin polarized scf calculation for another system, the scf was simply 
running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode.
Can any body tell me what's going wrong ? What is the difference 
between * lapw1c_mpi and  lapw1_mpi *mode ?

Any help would be highly appreciated .



Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science education and Research, Bhopal
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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[Wien] Error in spin orbit coupling calculation

2015-07-10 Thread Paresh Chandra Rout

Dear all,
I am very new to WIEN2k . I was doing a spin-orbit calculation for a
transition metal oxide compound by using WIEN2k_14.2. I followed the
procedure of spin-orbit calculation from manual. I had run spin-orbit
calculation followed by a simply spin-polarized calculation. But I got the
following error


*lapwso -up  -p -c   (23:30:00) running LAPWSO in parallel mode**LAPWSO
crashed*


*0.303u 0.387s 0:16.78 4.0%  0+0k 2696+4744io 10pf+0werror: command
/home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def
failedstop error*
 I had just run the following command line
*runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI &*

But one thing I had noticed that the simply spin-polarized scf ran in
* lapw0_mpi , lapw1c_mpi,
and  lapw2c_mpi *mode . Before I had done spin polarized scf calculation
for another system, the scf was simply running in lapw0_mpi , lapw1_mpi,
lapw2_mpi mode.
Can any body tell me what's going wrong ? What is the difference
between * lapw1c_mpi
and  lapw1_mpi *mode ?
Any help would be highly appreciated .



Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science education and Research, Bhopal
___
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Re: [Wien] commlib error

2015-07-10 Thread Laurence Marks

>From a brief Google search this is an mpi error.

How did you compile, it is easy to use wrong blacs combinations.

Have you run simpler cases such as TiC first?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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
On Jul 10, 2015 03:05, "Imran Khan"  wrote:

>  Dear wien2k experts and users,
> I am using wien2k version 14.2 on a queuing system (SGE), with intel
> compiler 11.1, MPI libraries mpi/openmpi-1.6.3 and math libraries
> fftw-3.3.4. With these options I install Wien2K without any compile time
> error.
> The purpose of my calculation is to find the stable site for different
> substituents in NdFeB intermetallics.
> I am running the case.struct given in the attachment, using 200 (6 6 4)
> k-points. My RKmax value is 7 and Gmax is 12, and I am using LDA+U method.
> I am using the following command  runsp_lapw -p -orb -i 80 -ec 0.0001 -cc
> 0.001
> Every time I submit my job after few scf cycles the job is terminated with
> the following error in the error tag file.
>
>  error: commlib error: got select error (Connection reset by peer)
> error: executing task of job 2424636 failed: failed sending task to
> execd@tachyon1478: can't find connection
>  .
> .
> .
>   LAPW2 END
>  LAPW2 END
>  LAPW2 END
>  LAPW2 END
> real0m53.638s
> forrtl: No such file or directory
> forrtl: severe (29): file not found, unit 21, file
> /home01/x1030imr/khan/Wien2K/Neomagnet/Pr-doped/f-site/AFM/Pr-Af/Pr-Af.scf2up_31
> Image  PCRoutineLineSource
> sumpara004A671D  Unknown   Unknown  Unknown
> sumpara004A5225  Unknown   Unknown  Unknown
> sumpara00456259  Unknown   Unknown  Unknown
> sumpara00416A5A  Unknown   Unknown  Unknown
> sumpara00416250  Unknown   Unknown  Unknown
> sumpara00421E3D  Unknown   Unknown  Unknown
> sumpara00410771  scfsum_   126
>  scfsum.f
> sumpara0040EE82  MAIN__219
>  sumpara.f
> sumpara004033DC  Unknown   Unknown  Unknown
> libc.so.6  0035AA81D974  Unknown   Unknown  Unknown
> sumpara004032E9  Unknown   Unknown  Unknown
> cp: cannot stat `.in.tmp': No such file or directory
>
>  I have discussed this error with the engineers of that queuing system
> (tachyon), and I have searched the mailing list as well but could not find
> any solutions.
> your guidance to solve this issue will be greatly appreciated.
> Best regards
> Imran.
>
___
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] commlib error

2015-07-10 Thread Imran Khan

Dear wien2k experts and users,
I am using wien2k version 14.2 on a queuing system (SGE), with intel
compiler 11.1, MPI libraries mpi/openmpi-1.6.3 and math libraries
fftw-3.3.4. With these options I install Wien2K without any compile time
error.
The purpose of my calculation is to find the stable site for different
substituents in NdFeB intermetallics.
I am running the case.struct given in the attachment, using 200 (6 6 4)
k-points. My RKmax value is 7 and Gmax is 12, and I am using LDA+U method.
I am using the following command  runsp_lapw -p -orb -i 80 -ec 0.0001 -cc
0.001
Every time I submit my job after few scf cycles the job is terminated with
the following error in the error tag file.

error: commlib error: got select error (Connection reset by peer)
error: executing task of job 2424636 failed: failed sending task to
execd@tachyon1478: can't find connection
.
.
.
 LAPW2 END
 LAPW2 END
 LAPW2 END
 LAPW2 END
real0m53.638s
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home01/x1030imr/khan/Wien2K/Neomagnet/Pr-doped/f-site/AFM/Pr-Af/Pr-Af.scf2up_31
Image  PCRoutineLineSource
sumpara004A671D  Unknown   Unknown  Unknown
sumpara004A5225  Unknown   Unknown  Unknown
sumpara00456259  Unknown   Unknown  Unknown
sumpara00416A5A  Unknown   Unknown  Unknown
sumpara00416250  Unknown   Unknown  Unknown
sumpara00421E3D  Unknown   Unknown  Unknown
sumpara00410771  scfsum_   126  scfsum.f
sumpara0040EE82  MAIN__219
 sumpara.f
sumpara004033DC  Unknown   Unknown  Unknown
libc.so.6  0035AA81D974  Unknown   Unknown  Unknown
sumpara004032E9  Unknown   Unknown  Unknown
cp: cannot stat `.in.tmp': No such file or directory

I have discussed this error with the engineers of that queuing system
(tachyon), and I have searched the mailing list as well but could not find
any solutions.
your guidance to solve this issue will be greatly appreciated.
Best regards
Imran.


Pr-Af.struct
Description: Binary data
___
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[Wien] Re[wien] commlib error

Re: [Wien] Error in spin orbit coupling calculation

Re: [Wien] SCF is not conversed in 11 iteration for TiC test case

Re: [Wien] Need your help

Re: [Wien] SCF is not conversed in 11 iteration for TiC test case

[Wien] Need your help

[Wien] SCF is not conversed in 11 iteration for TiC test case

Re: [Wien] commlib error

Re: [Wien] Error in spin orbit coupling calculation

Re: [Wien] Error in spin orbit coupling calculation

[Wien] Error in spin orbit coupling calculation

Re: [Wien] commlib error

[Wien] commlib error

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