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

[Roozbeh Sanaei]

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

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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.