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-pbe1..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-pbe1.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.? ??
