Dear Tobin,
you problem is not new, other people (in China) pointed to me about it. So the
issue you see it is 99% due to a possible bug in ADDUSDENS. I have been able to
reproduce it locally on my cluster. Please ad the flag
"-D__DISABLE_CUDA_ADDUSDENS" to make.sys, it will make the issue disappear. I
am investigating during these days to find a fix and I will commit it as fast
as I can.
The ML list for QE-GPU is q-e-gpgpu at qe-forge.org Please send there any
queries concerning the package, I rarely follow what is posted on the main
PWscf mailing-list.
Good luck for the competition
F
On Feb 21, 2014, at 3:56 AM, Tobin Chen <chenzhao.me at gmail.com> wrote:
> hi everyone:
> It's my first time to use QE, and I meet some problems that I don't know
> how to handle it.
> DESCRIPTION
> At first, I compile the QE5.0.2 without GPU. And I use pw.x to run my
> relax.in(attach at the end), using the command:
> [PATH_TO_QE]/bin/pw.x -in relax.in
> By this version, I can run relax.in to the end.
> However, when I recompile QE with Nvidia GPU (QE-GPU-r216.tar.gz with the
> QE-5.0.2_GPU-r216.patch, and I use CUDA5.5), I meet the one of the Frequent
> errors during execution, which is
> %%%%%%%
> Error in routine electrons (1):
> charge is wrong
> %%%%%%%
> So I change the input file by comment some settings on SYSTEM modules.
> ! occupations='smearing',smearing='gaussian',degauss=0.002,
> ! nspin=2
> And then I can run it on my gpu host, using my gpu card. For this
> situation, I guess the "gaussian smearing" may lost some precision on GPU
> calculation. But I'm not sure that.
>
> QUESTION
> I feel confused of this situation. My question is
> 1, Is the GPU's precision not support for some of the QE workload? or
> just some algorithms?
> 2, If it's just for the algorithms problem, which algorithm would be
> affect during calculating on GPU version? How should I do when I want to use
> GPU to accelera the QE-CPU version?
> 3, The last question is, what changes would happen to the final result
> when I modify the parameter "occupations" and "smearing"? Just like the
> PW/tests/check-pw.x.j, if I don't have the reference, How can I check whether
> my result is true when I calculate for the new workload?
>
> Thanks for everyone ! Maybe my chinglish would confuse you, but please
> report it to me. Because I really want you help !
> Thank you very much !
>
> --
> Tobin Chen
> Sun Yat-Sen University, Guangdong, China.
>
> file relax.in
> &control
> calculation = 'vc-relax'
> prefix='Na2Fe2As2O',
> pseudo_dir ='/home/jin/projects/asc14/suanli/test2/workload1/workload2-upf'
> outdir='./tmp'
> etot_conv_thr = 1.0E-5 ,
> forc_conv_thr = 1.0D-4
> tprnfor=.TRUE.
> disk_io='none'
> /
> &system
> ibrav=7,
> celldm(1) =7.691188393, celldm(3)=3.756265356,
> nat=7, ntyp=5,
> ecutwfc=40, ecutrho=480,
> occupations='smearing',smearing='gaussian',degauss=0.002,
> nspin=2
> starting_magnetization(2)=0.125
> starting_magnetization(3)=-0.125
> ! nbnd=35
> ! lda_plus_u=.TRUE.
> ! Hubbard_U(2)=6.0
> /
> &electrons
> electron_maxstep=300
> mixing_beta = 0.3
> conv_thr = 1.0d-10
> /
> &ions
> bfgs_ndim= 3,
> ion_dynamics='bfgs'
> pot_extrapolation = 'second_order' ,
> wfc_extrapolation = 'second_order'
> /
> &CELL
> cell_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> Na 22.99 Na.pw91-sp-van_ak.UPF
> Fe1 55.845 Fe.pw91-sp-van_ak.UPF
> Fe2 55.845 Fe.pw91-sp-van_ak.UPF
> As 74.92 As.pw91-n-van.UPF
> O 16.00 O.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Na 0.0000000000 0.0000000000 4.7989032000
> Na 0.0000000000 0.0000000000 10.4890968000
> Fe1 0.0000000000 -2.0350000000 7.6440000000
> Fe2 2.0350000000 0.0000000000 7.6440000000
> As 0.0000000000 0.0000000000 1.8529056000
> As 0.0000000000 0.0000000000 13.4350944000
> O 0.0000000000 0.0000000000 7.6440000000
> K_POINTS {automatic}
> 4 4 4 1 1 1
> npool=2
>
> <relax.in>_______________________________________________
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> Pw_forum at pwscf.org
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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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