[Pw_forum] QE 5.0 compiled with Gfortran and iFort fails the check-cp.x.j and check-pw.x.j.

[Paolo Giannozzi]

I think you need an exorcist for your computer. Recent versions
of both ifort and gfortran work perfectly on Linux machines.

P.

On Jun 25, 2012, at 22:43 , Roozbeh Sanaei wrote:

> Hi,
> I have tried QE 5.0 CP and PW examples with GFortran and IFort  
> compilers but both check-cp.x.j  and check-pw.x.j fialed for both  
> of compilers.  examples some succeed and some failed in both  
> conditions.
>
>
> Which compiler and OS major developers use themselves? Can anybody  
> suggest me a free compiler or even a verison of linux, together  
> with Configuration Parameters which works  "best"  or "acceptable"  
> with QE, (i.e. checks and examples can run without problem).
>
>
> With Regards,
> Roozbeh Sanaei
>
> ---------------------------------------------------------------------- 
> -------------
> Full Report: (Ubuntu 12.04- OPTIPLEX 755)
>
> Steps I have taken to Install Quantum Espresso:
>
> 0.  Installed fresh version of Ubuntu 12.04 on my system (OPTIPLEX  
> 755)
>
> 1. I installed build-essential, gfortran and fftw3-dev by
>  sudo apt-get install build-essential fftw3-dev gfortran
>
> 2. I got updates
> sudo apt-get update
>
> 3.  I entered Ubuntu as root,  Espresso folder copied into an  
> accessible location (Home) and  software directory  made executable  
> and these permissions applied to enclosed files. otherwise I was  
> receiving "permission denied".
>
> 5.In the main directory of Quantum espresso and  the configure I  
> executed the bash file  ./Configure then I entered command  make all.
>
> 7. After installation  I faced some errors in Running examples and  
> tests.
>
>
>
>
> RESULTS:
>
> GFORTRAN:
>
> CPV directory:
> autopilot_example
> running CP  calculation with AUTOPILOT option...Segmentation fault  
> (core dumped)
> restart_Example
> Starting the cp.x calculation (with fixed ions)...Segmentation  
> fault (core dumped)
>
> check-cp.x.j
> Checking o2-us-para-pbe....1..2..3..4.Segmentation fault (core dumped)
> FAILED with error condition!
>
>
>
> PW directory:
> Example01
> running the scf calculation for Al...Segmentation fault (core dumped)
>
> Example03
>  running the MD calculation for Si in a 8 atom cell. G- 
> point...Segmentation fault (core dumped)
>
> Example06
>  running the scf calculation for Ni...Segmentation fault (core dumped)
>
> Exx_Example
>  running the scf calculation for Si with nq = 1 ...Segmentation  
> fault (core dumped)
>
> ESM_Example
> running the scf calculation for Al(111) with ESM bc2 (metal-slab- 
> metal)
>   (no applied field)...Segmentation fault (core dumped)
>
> check-pw.x.j
> Checking atom-lsda...Segmentation fault (core dumped)
>
>
>
> IFORT:
> I installed ifort (Intel® Fortran Composer XE 2011 for Linux)  
> available at http://software.intel.com/en-us/articles/intel-compilers/
> and executed these commands to determine the PATH
> source /opt/intel/composer_xe_2011_sp1.10.319/bin/ia32/idbvars.sh
> source /opt/intel/composer_xe_2011_sp1.10.319/pkg_bin/ifortvars.sh  
> ia32
>
> Then I configured  and Compiled it again and Then I got other problems
>
>
> CPV directory:
>
> Example01
> running the calculation with fixed ions, restart...forrtl: severe  
> (174): SIGSEGV, segmentation fault occurred
>
> Example05
>    running the calculation with electric field...forrtl: severe  
> (174): SIGSEGV, segmentation fault occurred
>
> check-pw.x.j
> Checking o2-us-para-pbe....1.forrtl: severe (174): SIGSEGV,  
> segmentation fault occurred
>
>
>
>
> PW directory:
>
> Example01running the scf calculation for Al...forrtl: severe (174):  
> SIGSEGV, segmentation fault occurred
>
>
> Example03
>  running the MD calculation for Si in a 2 atom cell. G- 
> point...forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Example06
>   running the scf calculation for Cu...forrtl: severe (174):  
> SIGSEGV, segmentation fault occurred
>
> EXX_Example
>
> running the scf calculation for Si with nq = 2 ...forrtl: severe  
> (174): SIGSEGV, segmentation fault occurred
>
> check-pw.x.j
> Checking berry...forrtl: severe (174): SIGSEGV, segmentation fault  
> occurred
>
>
>
> When I installed all updated on the linux, Example01, Example05
> CPV directory were run OK. but other problems still there!!! And  
> both checks failed.
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---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222