Error in compiling Yambo 5.0.4

Having trouble compiling the Yambo source? Using an unusual architecture? Problems with the "configure" script? Problems in GPU architectures? This is the place to look.

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If you have trouble compiling Yambo, please make sure to list:
(1) the compiler (vendor and release: e.g. intel 10.1)
(2) the architecture (e.g. 64-bit IBM SP5)
(3) if the problems occur compiling in serial/in parallel
(4) the version of Yambo (revision number/major release version)
(5) the relevant compiler error message
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Li Tenghui
Posts: 6
Joined: Mon Nov 15, 2021 8:58 am

Error in compiling Yambo 5.0.4

Post by Li Tenghui » Mon Nov 15, 2021 9:56 am

Dear developers:
I'm trying to compile yambo 5.0.4, after typing

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./configure   FC=ifort   CC=icc   --with-fft-libs="-mkl"   --with-blas-libs="-L$MKLROOT -lmkl_intel_lp64  -lmkl_sequential -lmkl_core "   --with-lapack-libs="-L$MKLROOT -lmkl_intel_lp64  -lmkl_sequential -lmkl_core "   --with-scalapack-libs="-L$MKLROOT -lmkl_scalapack_lp64 "   --with-blacs-libs="-L$MKLROOT -lmkl_blacs_intelmpi_lp64 " --enable-iotk
and

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make core
The compilation failed with such error messages:

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>>>[Making electrons]<<<
Warning #2216: '=' assumed following macro name "_lib_ypp_electrons" in command-line definition

make[2]: 进入目录“/public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/ypp/electrons”
cd /public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/ypp/electrons; /public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/sbin/moduledep.sh electrons_driver.o electrons_spin_factors.o electrons_pdos_factors.o electrons_magn_factors.o        electrons_dos.o electrons_dos_elemental.o electrons_dos_setup.o        electrons_density.o electrons_bands.o        electrons_WFs.o electrons_current.o electrons_magnetization.o        electrons_bands_interpolate.o electrons_spin_and_magn_interpolate.o         > /public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/ypp/electrons/make.dep
make[2]: 离开目录“/public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/ypp/electrons”
make[2]: 进入目录“/public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/ypp/electrons”
electrons_driver.F electrons_spin_factors.F electrons_pdos_factors.F electrons_magn_factors.F electrons_dos.f90(215): error #8527: If a bound remapping list is specified, data target must be simply contiguous or of rank one.   [PDOS_FAC_P]
     PDOS_fac_p(LB(1):UB(1),LB(2):UB(2),LB(3):UB(3)) => PDOS_fac_p
--------------------------------------------------------^
electrons_dos.f90(223): error #8527: If a bound remapping list is specified, data target must be simply contiguous or of rank one.   [SPIN_FAC_P]
     SPIN_fac_p(LB(1):UB(1),LB(2):UB(2),LB(3):UB(3)) => SPIN_fac_p
--------------------------------------------------------^
compilation aborted for electrons_dos.f90 (code 1)
make[2]: *** [electrons_dos.o] 错误 1
make[2]: 离开目录“/public/home/ugrs1_LJ/lth/QE/yambo-5.0.4/ypp/electrons”
make[1]: *** [ypp] 错误 2
make[1]: 离开目录“/public/home/ugrs1_LJ/lth/QE/yambo-5.0.4”
ypp build failed
Here are the relevant config file.
config.log
Can you help me deal with it ?

Thanks,
Tenghui

Zhejiang University, China
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Li Tenghui,
Department of Chemistry,
Zhejiang University, Hangzhou, China

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Davide Sangalli
Posts: 610
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Re: Error in compiling Yambo 5.0.4

Post by Davide Sangalli » Mon Nov 15, 2021 12:57 pm

Dear Tenghui,
it may be due to the old version of the intel compiler (2015).
Can you try a more recent one?

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Li Tenghui
Posts: 6
Joined: Mon Nov 15, 2021 8:58 am

Re: Error in compiling Yambo 5.0.4

Post by Li Tenghui » Thu Nov 18, 2021 9:22 am

Dear Davide:
After using intel compiler 2020 it works. Thanks for your help!

Tenghui
Zhejiang University, China
Li Tenghui,
Department of Chemistry,
Zhejiang University, Hangzhou, China

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