[Pw_forum] Problem with QE4.0.3

2012-03-25 Thread Paolo Giannozzi 

On Mar 25, 2012, at 21:35 , Ajit Vallabhaneni wrote:

> I am getting a new error now which i think is associated with lapack

look into the make.sys that works: it should be sufficient to copy a
few variables, like BLAS_LIBS and LAPACK_LIBS, into the make.sys
that doesn't work. Yours is a problem with MKL, not with the code  
itself.

P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] Problem with QE4.0.3

2012-03-25 Thread GAO Zhe 
If you have installed ifort and MKL, then you can add ifort into environment 
variables. For example, the 64bit ifort installed in /opt/intel, by writing 
source /opt/intel/bin/compilervars.sh intel64 into your ${HOME}/.bashrc 
software will find MKL automaticly.
BTW, lmkl_lapack.so is looked from an old version of ifort or mkl.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-03-25 21:44:20,"Ajit Vallabhaneni"  wrote:
>Dear users,
>
>   I am trying to install QE V4.0.3 for some purpose although i 
> installed V4.3.2 before. I followed the same procedure as 4.3.2 
> (./configure-> make PW,PH) after loading the same modules. I am able to 
> generate the pw.x and ph.x files but they are not working properly.
>
>
>[avallabh at hansen-fe00 bin]$ ./pw.x 
>./pw.x: error while loading shared libraries: libmkl_lapack.so: cannot open 
>shared object file: No such file or directory
>
>
>  Please let me know how should i fix this. I didnot have this problem 
> with V4.3.2.
>
>
>Thanks
>Ajit
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>Pw_forum mailing list
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[Pw_forum] Problem with QE4.0.3

2012-03-25 Thread Ajit Vallabhaneni 
Dr. paolo,

Thanks a lot. It worked finally. 


Thanks
Ajit

[Pw_forum] Problem with QE4.0.3

2012-03-25 Thread Ajit Vallabhaneni 
Dr. Zhe,

   I am getting a new error now which i think is associated with 
lapack. (It's not showing any errors while compiling, only during run time, it 
is showing errors). Please let me know how to fix it.

   [avallabh at steele-fe02 bin]$ ./pw.x < scf.in 

 Program PWSCF v.4.0.3  starts ...
 Today is 25Mar2012 at 15:31:13 

 Parallel version (MPI)

 Number of processors in use:   1

 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

 Current dimensions of program pwscf are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
./pw.x: symbol lookup error: ./pw.x: undefined symbol: dgetrf_


Thanks
Ajit

[Pw_forum] Problem with QE4.0.3

2012-03-25 Thread Ajit Vallabhaneni 
Dear users,

   I am trying to install QE V4.0.3 for some purpose although i 
installed V4.3.2 before. I followed the same procedure as 4.3.2 (./configure-> 
make PW,PH) after loading the same modules. I am able to generate the pw.x and 
ph.x files but they are not working properly.


[avallabh at hansen-fe00 bin]$ ./pw.x 
./pw.x: error while loading shared libraries: libmkl_lapack.so: cannot open 
shared object file: No such file or directory


  Please let me know how should i fix this. I didnot have this problem 
with V4.3.2.


Thanks
Ajit