Hi,
I'm running wien2k on a cluster. I set the lattice constants to be 10
Angstrom. And there are two atoms per unit cell. (Lattice constants are set
to be 10 Angstrom on purpose.) After many iterations, I got following error
message. Has anyone ever dealt with it? Thanks.
Error in LAPW1
Cholesky
Dear Blaha,
I tried to run a job using WIEN2K program but I got the following error message:
LAPW0 END
*** glibc detected *** /home/test/WIEN/lapw1: malloc(): memory corruption:
0x193a66a0 ***
=== Backtrace: =
/lib64/libc.so.6[0x3ebb072fae]
/lib64/libc.so.6(__libc_malloc+0x6e)
Which libraries are you using? Some of the newest intel libraries give
rise to these kind of errors.
Kind regards
Kurt
Citeren "Saad Omran" :
> Dear Blaha,
> I tried to run a job using WIEN2K program but I got the following
> error message:
>
> LAPW0 END
> *** glibc detected *** /home/test/
The term "malloc(): memory corruption" means that the computer has
been asked to do something inappropriate. You are going to have to
find out the exact reason yourself; this is not an error for which
there is a general answer. Most likely this is due to bad input,
although there is a small change
WIEN2k users
Subject: Re: [Wien] error message
Which libraries are you using? Some of the newest intel libraries give
rise to these kind of errors.
Kind regards
Kurt
Citeren "Saad Omran" :
> Dear Blaha,
> I tried to run a job using WIEN2K program but I got the following
:10 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] error message
>
> Which libraries are you using? Some of the newest intel libraries give
> rise to these kind of errors.
>
> Kind regards
>
> Kurt
>
> Citeren "Saad Omran" :
>
>> Dear
Dear Members
I am trying to install Wien2k version 2010 in Intel based PC (intel i5), I have
install intel ifort compiler successfully.
After compilation, the error messages seen on terminal are following:ifort:
error #10236: File not found: 'cputim.o'
ifort: error #10236: File not found: 'W
You also need a cc compiler, gcc will do, it needs to be set during site_config.
On Mon, Mar 23, 2015 at 2:43 PM, farouk boutaiba wrote:
> Dear Members
> I am trying to install Wien2k version 2010 in Intel based PC (intel i5), I
> have install intel ifort compiler successfully.
> After compilatio
Thanks sir for your help, but i have added gfortran in linux package before
compilation of wien2k and i have specified in site-config my compilator ifort
and gcc, i still have error after doing that.the error is:ifort: error #10236:
File not found: 'cputim.o'ifort: error #10236: File not found
Look at the compile.msg file in SRC_lapw0 with a text editor. It will
probably contain additional error information on why your gcc failed to
compile the C source code into the object files (cputim.o and W2kutils.o).
Also, I suggest that you download and install the current WIEN2k
version. Ev
Dear membersAfter compilation of wien2k2010, i tried to run SCF cycle with
binary GaAs compound. But itdoesn't work. I got the following this error:
*** Error in`/root/wien2k/lapw1c': free(): corrupted unsorted chunks:
0x00b2a280***
*** Error in `/root/wien2k/lapw1c': malloc(): memory
Thank you sir for your helpBOUTAIBA Farouk
Department of Physics
Faculty of Science
University of Science andTechnology of Oran
P.O.Box: 1505 El M'Naouer
31000 Oran
Algeria
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http://zeus.theochem.tuwien
I have used wien2k 2014, but diring compilation a got these message:compilation
aborted for W2kinit_tmp.F (code 1)
make[1]: *** [W2kinit.o] Erreur 1
make[1] : on quitte le répertoire « /root/wien2k_14/SRC_vecpratt »
make: *** [real] Erreur 2
and after compilation i have this message:Compile ti
Dear Wien2k users,
Sorry to bother you. I have a question concerning mini positions.
My output file are:
echo ''|min -j 'run_lapw -I -i 40 -fc 1.0 -p '
/.command.420800.2332
Successfully completed.
Resource usage summary:
Look in PbTeSiMC2.outputM, PbTeSiMC2.scf_mini and at the bottom of
PbTeSiMC2.scf.
Probably you have no error and the forces are small -- the mini.error
file says it stopped because the forces are small, not because there
was an error.
On Tue, Aug 3, 2010 at 8:47 AM, celhin wrote:
> Dear Wien2k u
This might be due to the blocksize bug. The blocksize bug can be fixed
by using the current 2014 version of WIEN2k, which is 14.2.
On 3/24/2015 7:39 AM, farouk boutaiba wrote:
Dear members
After compilation of wien2k 2010, i tried to run SCF cycle with
binary GaAs compound. But it doesn't wo
Have you tried adding "-I/opt/intel/composer_xe_2013.0.079/mkl/include"
after $(FOPT) in the Linker Flags?
Also, see the post at the link:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10594.html
On 3/25/2015 7:43 AM, farouk boutaiba wrote:
I have used wien2k 2014, but diri
I have change -L to -I as you told me
"-I/opt/intel/composer_xe_2013.0.079/mkl/include" after $(FOPT) in the Linker
Flags, but after compilation i have the same message error.thank you sir
BOUTAIBA Farouk
Department of Physics
Faculty of Science
University of Science and Technology of Oran
P
In the same terminal that you use to run siteconfig, what do you get as
output when you enter:
head -n 1 /opt/intel/composer_xe_2013.0.079/mkl/include/mkl_vml.fi
On 3/25/2015 12:01 PM, farouk boutaiba wrote:
I have change -L to -Ias you told me
"-I/opt/intel/composer_xe_2013.0.079/mkl/include
I have this message:! file: mkl_vmf.fithank you for your help.
BOUTAIBA FaroukDepartment of PhysicsFaculty of ScienceUniversity of Science
and Technology of OranP.O.Box: 1505 El M'Naouer31000 OranAlgeria
Le Mercredi 25 mars 2015 19h01, farouk boutaiba a
écrit :
I have change -L t
Hello,
This is document in the FAC on wien2k website.
Two possibilities:
1- Either your mkl libraries do not have this file and you have to follow the
recommandation in the FAC;
2- Or, for some reason this file exists (search it in mkl directories) but is
not found when you build wien2k. This
Good, that means that the file mkl_vml.fi exists and can be opened.
However, I don't know why you still have the error that it cannot open
the file, when it can be opened.
The only things I can currently think of that could cause that are:
a) When you added the -I line in siteconfig to the Li
I do not think that there is a mistake in the flags. See what I have in the
OPTIONS file:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FFTW_OPT:-
Sorry, in siteconfig, add to the end of your Compiler options:
-I/opt/intel/composer_xe_2013.0.079/mkl/include
-
I found in at least one module that mkl_vml.fi is needed earlier in the
compile stage:
root@computername:~/
Thank sir, i have copied the two file mkl_vml.fi and mkl_vml.f90 in the
directories lapw0, lapw1, lapw2, hf, mixer, and vecpratt, and the probleme is
resolved.Thank you for your help.
BOUTAIBA FaroukDepartement of PhysicsFaculty of ScienceUniversity of Science
and Technology of OranP.O.Box:1505
Dear all,
I run nmr calcualtions for a borate mineral of probertite using the latest
version of NMR module, however, I encoutered the following error message
although I still got the NMR integration results. I am wondering if I can
ignore these error messages, or I should fix it and run nmr cal
Hi,
I do not think you can ignore this. 3 parameter in ZGEMM is the size of the
matrix which
can be vector size or number of eigenvalues. And this should be correct. Check
the energy files in nm_xxx
subdirectories.
regards
Robert
On 27 March 2014 AM 3:53:19 Bing Zhou wrote:
> Dear all,
>
>
Did you run x_nmr -mode in1first ?
Such messages may occur when you did not calculate all eigenvalues
but only up to a certain Emax.
Am 28.03.2014 02:26, schrieb Robert Laskowski:
Hi,
I do not think you can ignore this. 3 parameter in ZGEMM is the size of the
matrix which
can be vecto
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