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.? ??????
