[Wien] Error message during scf calculation

[Pascal Boulet]

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:-DFFTW3 -I/opt/software/libraries/fftw3/3.3.4/include
current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/software/libraries/fftw3/3.3.4/lib
current:LDFLAGS:$(FOPT) -L/opt/software/intel/composer_xe_2015.0.090/mkl/lib/intel64 -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64

BTW, I also had to give the full path to mkl: the MKLROOT variable did not work. We have intel 15.0.090 installed. 

The libraries/compilers have not been installed by myself, nor by root, but by a system manager (supercomputing center). I am just using what is installed to compile my own version of wien2k. The mkl_vml* files are readable (but not writable) by anyone using the supercomputer.
So, maybe your option b) is the correct one.

Pascal


Le 26 mars 2015 à 16:11, Gavin Abo <gsabo at crimson.ua.edu> a écrit :

> 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 Linker Flags, maybe the change was not saved or a typo was made in entering the include location.
> 
> b) A switch between accounts might be happening in the terminal, where the accounts do not have the same file permissions.  For example, if the head command was ran as root, but then siteconfig was ran as a user.
> 
> On 3/26/2015 6:27 AM, farouk boutaiba wrote:
>> I have this message:
>> ! file: mkl_vmf.fi
>> thank you for your help.
>> 
>>  
>> BOUTAIBA Farouk
>> Department of Physics
>> Faculty of Science
>> University of Science and Technology of Oran
>> P.O.Box: 1505 El M'Naouer
>> 31000 Oran
>> Algeria
>> 
>> 
>> 
>> 
>> Le Mercredi 25 mars 2015 19h01, farouk boutaiba <boutaiba_f at yahoo.fr> a écrit :
>> 
>> 
>> 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.O.Box: 1505 El M'Naouer
>>  31000 Oran  Algeria 
>> 
>> 
>> 
>> 
>> Le Mercredi 25 mars 2015 14h43, farouk boutaiba <boutaiba_f at yahoo.fr> a écrit :
>> 
>> 
>> 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 time errors (if any) were:
>> SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi' 
>> Thank for your help
>> 
>>  BOUTAIBA Farouk
>>  Department of Physics
>>  Faculty of Science
>>  University of Science and Technology of Oran
>>  P.O.Box: 1505 El M'Naouer
>>  31000 Oran  Algeria 
> _______________________________________________
> Wien mailing list
> Wien at 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

--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet at univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150326/1d1cdd9f/attachment-0001.html>