Dear all,
I have successfully compiled ELK on a Linux cluster by loading the following module: **module load intel/2019.4
and using the following make.inc file:
MMAKE = make AR=ar SRC_MKL = mkl_stub.f90 SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 LIB_LIBXC = libxcf90.a libxc.a SRC_LIBXC = libxcf90.f90 libxcifc.f90 SRC_W90S = LIB_W90 = libwannier.a F90 = mpiifort F90_OPTS = -O3 -qopenmp -mkl=parallel -pg -xHost -init=snan,arrays -traceback F90_LIB = -liomp5 -lpthread -lm -ldl SRC_MKL =
However, when I run a calculation, the INFO.OUT freezes at :
Total number of local-orbitals : 36
Exchange-correlation functional : 21 0 0 Revised PBE, Zhang-Yang, Phys. Rev. Lett. 80, 890 (1998) gradient requirement : 1 generalised gradient approximation (GGA)
Smearing type : 3 Fermi-Dirac Automatic determination of smearing width
Mixing type : 3 Broyden mixing, J. Phys. A: Math. Gen. 17, L317 (1984)
What could be the source of this error?
Regards
Hi Elio,
There are at several versions of Intel Fortran (19.1.0 to 19.1.4) which have bug which causes Elk to freeze. You may be using one of those. See here and here .
If this is the case, then just upgrade to the next generation of Intel compiler .
Regards, Kay.
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Dear all,
I have successfully compiled ELK on a Linux cluster by loading the following module:
**module load intel/2019.4
and using the following make.inc file:
MMAKE = make
AR=ar
SRC_MKL = mkl_stub.f90
SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90
LIB_LIBXC = libxcf90.a libxc.a
SRC_LIBXC = libxcf90.f90 libxcifc.f90
SRC_W90S =
LIB_W90 = libwannier.a
F90 = mpiifort
F90_OPTS = -O3 -qopenmp -mkl=parallel -pg -xHost -init=snan,arrays -traceback
F90_LIB = -liomp5 -lpthread -lm -ldl
SRC_MKL =
However, when I run a calculation, the INFO.OUT freezes at :
Total number of local-orbitals : 36
Exchange-correlation functional : 21 0 0
Revised PBE, Zhang-Yang, Phys. Rev. Lett. 80, 890 (1998)
gradient requirement : 1
generalised gradient approximation (GGA)
Smearing type : 3
Fermi-Dirac
Automatic determination of smearing width
Mixing type : 3
Broyden mixing, J. Phys. A: Math. Gen. 17, L317 (1984)
What could be the source of this error?
Regards
Hi Elio,
There are at several versions of Intel Fortran (19.1.0 to 19.1.4) which have bug which causes Elk to freeze. You may be using one of those. See here and here .
If this is the case, then just upgrade to the next generation of Intel compiler .
Regards,
Kay.