Please provide an example that can be run Paolo
On Thu, Jul 7, 2016 at 11:33 PM, Sencer Selcuk <[email protected]> wrote: > Dear all, > > I am trying to use 'cg' for electronic minimization in cp.x (version 5.4.0). > I have these in the &electrons section of my input file: > > electron_dynamics = 'cg' > tcg = .TRUE. > orthogonalization = 'Gram-Schmidt' > passop = 0.1 > > > However, the program dies after saying "PERFORMING CONJUGATE GRADIENT > MINIMIZATION OF EL. STATES" with the following error message: > > Error in routine cft_1z (5): > stopped in DftiComputeBackward > > > I am using QE compiled with the FFT module of Intel MKL. However, I tried > with FFTW3 and my calculation died, similarly with the following error: > > *** Error in `/global/homes/s/sselcuk/software/cori/espresso-fftw/bin/cp.x': > corrupted double-linked list: 0x00000000077c77d0 *** > *** Error in `/global/homes/s/sselcuk/software/cori/espresso-fftw/bin/cp.x': > malloc(): smallbin double linked list corrupted: 0x00000000047c8b80 *** > > > and with the internal FFT engine, which died complaining: > > Rank 65 [Thu Jul 7 14:31:39 2016] [c0-0c2s15n2] Fatal error in PMPI_Isend: > Other MPI error, error stack: > PMPI_Isend(161).....................: MPI_Isend(buf=0x7811e00, count=48, > MPI_DOUBLE_COMPLEX, dest=26, tag=66, comm=0xc4000007, > request=0x7ffffffe64e8) failed > MPIDI_EagerContigIsend(607).........: failure occurred while attempting to > send an eager message > > > I couldn't find any relevant information in the group, and would appreciate > any help. > > Best, > Sencer > Postdoc @ Princeton University. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
