[Pw_forum] Questions about qe-gpu

Sat Jun 14 01:57:11 CEST 2014

Dear Mr. Filippo,

When I run the command : make -f Makefile.gpu pw-gpu, it gives the
following errors. The version of cc I use is cc (GCC) 4.4.7 20120313 (Red
Hat 4.4.7-4).

cc -O3 -fopenmp -fPIC -z muldefs  -o libphigemm.so.2.0 phigemm_auxiliary.o
phigemm_env.o phigemm_dgemm.o phigemm_zgemm.o phigemm_dgemm_specialK.o
phigemm_zgemm_specialK.o phigemm_cgemm.o phigemm_sgemm.o
-L/usr/local/cuda/lib64 -lcublas  -lcufft -lcudart
/home/wang_lab/espresso-5.0.2/GPU/..//phiGEMM/lib/libphigemm.a
/home/wang_lab/espresso-5.0.2/GPU/..//BLAS/blas.a -L/usr/local/cuda/lib64
-lcublas  -lcufft -lcudart
/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/crt1.o: In
function `_start':
(.text+0x20): undefined reference to `main'
/home/wang_lab/espresso-5.0.2/GPU/..//BLAS/blas.a(xerbla.o): In function
`xerbla_':
xerbla.f:(.text+0x51): undefined reference to `_gfortran_st_write'
xerbla.f:(.text+0x61): undefined reference to `_gfortran_transfer_character'
xerbla.f:(.text+0x71): undefined reference to `_gfortran_transfer_integer'
xerbla.f:(.text+0x79): undefined reference to `_gfortran_st_write_done'
xerbla.f:(.text+0x83): undefined reference to `_gfortran_stop_numeric'
collect2: ld returned 1 exit status
make[3]: *** [shared] Error 1
make[3]: Leaving directory `/home/wang_lab/espresso-5.0.2/phiGEMM/src'
make[2]: *** [phigemm] Error 2
make[2]: Leaving directory `/home/wang_lab/espresso-5.0.2/phiGEMM'
make[1]: *** [libphiGEMM] Error 2
make[1]: Leaving directory `/home/wang_lab/espresso-5.0.2/GPU/install'
make: *** [libphiGEMM] Error 2

Is it possible the version of the cc cause the problem? Which version you
recommend? Thanks a lot for your help.

Best,
Lijuan

2014-06-13 12:44 GMT-04:00 Filippo Spiga <spiga.filippo at gmail.com>:

> Dear Lijuan,
>
> always the latest if possible. At this stage better wait for a formal
> supported tag for QE 5.1. It is still a good practice before trying QE-GPU
> to try the latest QE running CPU only.
>
> Regards,
> F
>
> On Jun 13, 2014, at 4:42 PM, Lijuan He <helijuan130 at gmail.com> wrote:
>
> > Dear Mr. Filippo,
> >
> > Thank you so much for your help. I am wondering if I move to espresso
> 5.1, which version of qe-gpu I should use? Is it the QE-GPU-14.03.0.tar.gz
> or QE-GPU-14.01.0.tar.gz? Thanks.
> >
> > Best,
> > Lijuan
> > PHD in Gatech
> >
> >
> > 2014-06-13 11:32 GMT-04:00 Filippo Spiga <spiga.filippo at gmail.com>:
> > Dear Lijuan,
> >
> > the old QE-GPU version has a old a different configure syntax. If you do
> "./configure --help" you will notice the differences. In your specific
> case, try "--enable-phigemm --enable-magma" and "--with-gpu-arch=35"
> >
> > Anyway, just an advice: unless there is specific reason you need to use
> 5.0.3, I strongly suggest to move to QE 5.0.x or 5.1
> >
> > Regards,
> > Filippo
> >
> >
> > On Jun 12, 2014, at 9:16 PM, Lijuan He <helijuan130 at gmail.com> wrote:
> > > Dear Mr. Filippo,
> > >
> > > Thanks. When I run the which nvcc, it shows : /usr/local/cuda/bin/nvcc
> > >
> > > The version I use is espresso-5.0.2 and QE-GPU-r216.tar.gz.
> > >
> > > When I tried to run the configure command: ./configure
> -disable-parallel --enable-openmp \--enable-cuda --with-gpu-arch=sm_35
> \--with-cuda-dir=/usr/local/cuda \--with-magma --with-phigemm , the
> following error came up:
> > >
> > > configure: WARNING: unrecognized options: --with-magma, --with-phigemm
> > >
> > > However, at the end, it shows the configure is success. I checked the
> intermediate steps, it shows 'checking for nvcc... no'
> > >
> > > And then when I tried to run the command :
> > >
> > > cd ..
> > > make -f Makefile.gpu pw-gpu
> > >
> > > at the end, it shows two errors:
> > >
> > > mkdir -p ../bin ../lib
> > > ar ruv libphigemm.a phigemm_auxiliary.o phigemm_env.o phigemm_dgemm.o
> phigemm_zgemm.o phigemm_dgemm_specialK.o phigemm_zgemm_specialK.o
> phigemm_cgemm.o phigemm_sgemm.o
> > > ar: creating libphigemm.a
> > > ar: phigemm_auxiliary.o: No such file or directory
> > > make[3]: *** [static] Error 1
> > > make[3]: Leaving directory `/usr/local/espresso-5.0.2/phiGEMM/src'
> > > make[2]: *** [phigemm] Error 2
> > > make[2]: Leaving directory `/usr/local/espresso-5.0.2/phiGEMM'
> > > make[1]: *** [libphiGEMM] Error 2
> > > make[1]: Leaving directory `/usr/local/espresso-5.0.2/GPU/install'
> > > make: *** [libphiGEMM] Error 2
> > >
> > > Thanks for your help.
> > >
> > > Best,
> > > Lijuan He
> > > PHD in Gatech
> > >
> > >
> > >
> > >
> > >
> > >
> > >
> > > 2014-06-07 9:57 GMT-04:00 Filippo Spiga <spiga.filippo at gmail.com>:
> > > Dead Lijuan,
> > >
> > > is nvcc in PATH? What happen if you run
> > >
> > > $ which nvcc
> > >
> > > ?
> > >
> > > On Jun 7, 2014, at 4:39 AM, Lijuan He <helijuan130 at gmail.com> wrote:
> > >
> > > > Dear all,
> > > >
> > > > I am trying to run qe on GPU. I follow the step posted on
> https://github.com/fspiga/QE-GPU . However, when I try to run the command:
> > > > $ ./configure --disable-parallel --enable-openmp \
> > > >   --enable-cuda --with-gpu-arch=sm_35 \
> > > >   --with-cuda-dir=<full-path-where-CUDA-is-installed> \
> > > >   --with-magma --with-phigemm
> > > >
> > > >
> > > > it shows that the nvcc cannot be found. But I checked the file nvcc
> is there. Anyone met the same problem or know what could be the possible
> reason? Thanks a lot.
> > > >
> > > > Best,
> > > > Lijuan He
> > > > PHD Candidate in Georgia Tech
> > > >
> > > >
> > > > _______________________________________________
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> > >
> > > --
> > > Mr. Filippo SPIGA, M.Sc.
> > > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga
> > >
> > > «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
> > >
> > > *****
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> > --
> > Mr. Filippo SPIGA, M.Sc.
> > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga
> >
> > «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
> >
> > *****
> > Disclaimer: "Please note this message and any attachments are
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> The contents are not to be disclosed to anyone other than the addressee.
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> >
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> --
> Mr. Filippo SPIGA, M.Sc.
> http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga
>
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>
> *****
> Disclaimer: "Please note this message and any attachments are CONFIDENTIAL
> and may be privileged or otherwise protected from disclosure. The contents
> are not to be disclosed to anyone other than the addressee. Unauthorized
> recipients are requested to preserve this confidentiality and to advise the
> sender immediately of any error in transmission."
>
>
>
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