Hi, If you have updated version of Intel parallel studio, please try these
./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort \ BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" \ SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" \ FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" It works for me. PhD, Research Fellow, Department of Physics and Materials Science, City University of Hong Kong Tel: +852 3442 4000 Fax:+852 3442 0538 From: [email protected] [mailto:[email protected]] On Behalf Of silentmlight Sent: 2015年11月2日 19:47 To: Paolo Giannozzi Cc: PWSCF Forum Subject: Re: [Pw_forum] compilation aborted for realus.f90 Thank you. Dummy argument, the third error still be there. From Meizu MX5 -------- Original message -------- Sender: Paolo Giannozzi <[email protected]<mailto:[email protected]>> Time: Mon 11/2 15:14 To: PWSCF Forum <[email protected]<mailto:[email protected]>> Subject: Re: [Pw_forum] compilation aborted for realus.f90 Compiler version? (very) old versions of the Intel and gfortran compilers may not be able to compile recent versions of QE. Paolo On Mon, Nov 2, 2015 at 4:34 AM, ye ji <[email protected]<mailto:[email protected]>> wrote: Hello, I am a newbie in DFT calculation and I am trying to compile Espresso 5.2.1 on our cluster. ./configure runs smoothly but some error occurs when make. like this... mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -I../../iotk/src -I../../Modules -c add_vhub_to_deeq.f90 mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -I../../iotk/src -I../../Modules -c realus.f90 fortcom: Error: realus.f90, line 63: This entity cannot be PUBLIC since its derived type is PRIVATE. [TABP] TYPE(realsp_augmentation),POINTER :: tabp(:) => null() ---------------------------------------^ fortcom: Error: realus.f90, line 65: This entity cannot be PUBLIC since its derived type is PRIVATE. [TABS] TYPE(realsp_augmentation),POINTER :: tabs(:) => null() ---------------------------------------^ fortcom: Error: realus.f90, line 204: This procedure cannot be PUBLIC since it has argument(s) whose derived type(s) are PRIVATE. [TABP] SUBROUTINE qpointlist(dfft, tabp) --------------------------------^ fortcom: Error: realus.f90, line 391: A pointer dummy argument with the INTENT(IN) attribute shall not appear as an actual argument if the associated dummy argument has the INTENT(OUT) or INTENT(INOUT) attribute. [TABP] CALL real_space_q( nt, ia, mbia, tabp ) ------------------------------------------^ compilation aborted for realus.f90 (code 1) make[2]: *** [realus.o] 错误 1 (错误 is error in Chinese) make[2]: Leaving directory `/home/jiye/QE/PW/src' make[1]: *** [pw] 错误 1 make[1]: Leaving directory `/home/jiye/QE/PW' make: *** [pw] 错误 1 I' ve also tried several other versions, only 4.1.3 could make successfully with "--disable-shared", however, pw.x doesn't work for all examples. The math library is intel MKL and I've tried both ifort and gfortran as compiler and -O0 optimize level. (I've searched the archive to find solutions and tried to use internal libraries yet not helpful.) Please see my make.sys file for details. I would appreciate any help. Best, Ye Ji _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222> Disclaimer: This email (including any attachments) is for the use of the intended recipient only and may contain confidential information and/or copyright material. If you are not the intended recipient, please notify the sender immediately and delete this email and all copies from your system. Any unauthorized use, disclosure, reproduction, copying, distribution, or other form of unauthorized dissemination of the contents is expressly prohibited.
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