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.
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