On Thu, Nov 8, 2018 at 4:27 PM Changpeng Lin <[email protected]> wrote:
DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -D__FFTW > I am surprised it works: -D__DFTI and -D__FFTW are mutually exclusive Paolo > > LDFLAGS = -shared-intel > > FFT_LIBS = > -L/THL6/software/intel/compilers_and_libraries_2016.3.210/linux/mkl/interfaces/fftw3xf > -lfftw3xf_intel > > Then it works. > > Changpeng > > > > > On 11/8/2018 16:57，Paolo Giannozzi<[email protected]> > <[email protected]> wrote： > > If you have access to Intel support, try the latest update, v.16.0.4. If > you do not have access, or if it doesn't solve the problem, you have to > figure out what is wrong in your data and where the error happens: > typically there is a single routine that fails. Try to compile the > problematic routine(s) without optimization first of all. > > Paolo > > > > > On Thu, Nov 8, 2018 at 4:56 AM Changpeng Lin <[email protected]> wrote: > >> Dear all, >> >> Recently I compiled the latest qe v6.3 and found that pw.x worked well. >> But any program (e.g. ph.x, bands.x and projwfc.x) that need to read the >> wfcs generated by the scf calculation in pw.x would falied and report >> errors. >> >> The error is: >> forrtl: severe (24): end-of-file during read, unit 99, file >> /THL7/home/xlzhou/WORKSPACE/cplin/Bi2O2Se/band_soc/./tmp/Bi2O2Se.save/wfc1.dat >> Image PC Routine Line >> Source >> projwfc.x 0000000000B7CC73 Unknown Unknown >> Unknown >> projwfc.x 0000000000BAC6C4 Unknown Unknown >> Unknown >> projwfc.x 0000000000814AAE Unknown Unknown >> Unknown >> projwfc.x 00000000005F944A Unknown Unknown >> Unknown >> projwfc.x 00000000004802E7 Unknown Unknown >> Unknown >> projwfc.x 0000000000408D7B Unknown Unknown >> Unknown >> projwfc.x 000000000040885E Unknown Unknown >> Unknown >> libc.so.6 00002B905B111B15 Unknown Unknown >> Unknown >> projwfc.x 0000000000408769 Unknown Unknown >> Unknown >> >> and no crash file is generated. In the *.out file, it stops at: >> Reading data from directory: >> ./tmp/Bi2O2Se.save/ >> >> IMPORTANT: XC functional enforced from input : >> Exchange-correlation = PBESOL ( 1 4 10 8 0 0) >> Any further DFT definition will be discarded >> Please, verify this is what you really want >> >> >> G-vector sticks info >> -------------------- >> sticks: dense smooth PW G-vecs: dense smooth PW >> Sum 1361 1361 385 118955 118955 18197 >> >> I guess it is due to the compilation problem because if I used the qe >> that was compiled by the supercomputer center and it can read my wfc files >> and performs calculations. >> >> For the compilation, I used intel impi, icc and ifort version 16.0.3 to >> compile the qe v6.3. I configure it as: >> ./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" >> >> Then make all. >> >> Thanks, >> Changpeng Lin >> Tsinghua University >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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