<div dir="ltr">hi everyone:<div> It's my first time to use QE, and I meet some problems that I don't know how to handle it.</div><div> <b>DESCRIPTION</b></div><div> At first, I compile the QE5.0.2 without GPU. And I use pw.x to run my <a href="http://relax.in">relax.in</a>(attach at the end), using the command:</div>
<div> <i>[PATH_TO_QE]/bin/pw.x -in <a href="http://relax.in">relax.in</a></i></div><div> By this version, I can run <a href="http://relax.in">relax.in</a> to the end.</div><div> 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 <a href="http://www.quantum-espresso.org/faq/frequent-errors-during-execution/">Frequent errors during execution</a>, which is </div>
<div> <i>%%%%%%%</i></div><div><i> Error in routine electrons (1):</i></div><div><i> charge is wrong</i></div><div><i> %%%%%%%</i></div><div><i> </i>So I change the input file by comment some settings on SYSTEM modules.</div>
<div><i> ! occupations='smearing',smearing='gaussian',degauss=0.002,</i></div><div><i> ! nspin=2</i></div><div> And then I can run it on my gpu host, using my gpu card. For this situation, I guess the "<i>gaussian </i><i>smearing" </i>may lost some precision on GPU calculation. But I'm not sure that.</div>
<div><br></div><div><b> QUESTION</b><br clear="all"><div style> I feel confused of this situation. My question is</div><div style> 1, Is the GPU's precision not support for some of the QE workload? or just some algorithms?</div>
<div style> 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?</div><div style> 3, The last question is, what changes would happen to the final result when I modify the parameter "<i>occupations" </i>and<i> "</i><i>smearing</i><i>"</i>? 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?</div>
<div style><br></div><div style> Thanks for everyone ! Maybe my chinglish would confuse you, but please report it to me. Because I really want you help !</div><div style> Thank you very much !</div><div style><br></div>
-- <br><div dir="ltr"><div style="background-color:rgb(255,255,255)"><font face="lucida Grande, Verdana"><span style="font-size:12px;line-height:18px">Tobin Chen</span></font></div><div style="background-color:rgb(255,255,255)">
<font face="lucida Grande, Verdana"><span style="font-size:12px;line-height:18px"><a href="http://www.sysu.edu.cn/">Sun Yat-Sen University</a>, Guangdong, China.</span></font></div><div style="background-color:rgb(255,255,255)">
<font face="lucida Grande, Verdana"><span style="font-size:12px;line-height:18px"><br></span></font></div><div style="background-color:rgb(255,255,255)"><font face="lucida Grande, Verdana"><span style="font-size:12px;line-height:18px"><b>file <a href="http://relax.in">relax.in</a></b></span></font></div>
<div style="background-color:rgb(255,255,255)"><font face="lucida Grande, Verdana"><div><span style="font-size:12px;line-height:18px">&control</span></div><div><span style="font-size:12px;line-height:18px"> calculation = 'vc-relax'</span></div>
<div><span style="font-size:12px;line-height:18px"> prefix='Na2Fe2As2O',</span></div><div><span style="font-size:12px;line-height:18px"> pseudo_dir ='/home/jin/projects/asc14/suanli/test2/workload1/workload2-upf'</span></div>
<div><span style="font-size:12px;line-height:18px"> outdir='./tmp'</span></div><div><span style="font-size:12px;line-height:18px"> etot_conv_thr = 1.0E-5 ,</span></div><div><span style="font-size:12px;line-height:18px"> forc_conv_thr = 1.0D-4</span></div>
<div><span style="font-size:12px;line-height:18px"> tprnfor=.TRUE.</span></div><div><span style="font-size:12px;line-height:18px"> disk_io='none'</span></div><div><span style="font-size:12px;line-height:18px">/</span></div>
<div><span style="font-size:12px;line-height:18px">&system</span></div><div><span style="font-size:12px;line-height:18px"> ibrav=7,</span></div><div><span style="font-size:12px;line-height:18px"> celldm(1) =7.691188393, celldm(3)=3.756265356,</span></div>
<div><span style="font-size:12px;line-height:18px"> nat=7, ntyp=5,</span></div><div><span style="font-size:12px;line-height:18px"> ecutwfc=40, ecutrho=480,</span></div><div><span style="font-size:12px;line-height:18px"> occupations='smearing',smearing='gaussian',degauss=0.002,</span></div>
<div><span style="font-size:12px;line-height:18px"> nspin=2</span></div><div><span style="font-size:12px;line-height:18px"> starting_magnetization(2)=0.125</span></div><div><span style="font-size:12px;line-height:18px"> starting_magnetization(3)=-0.125</span></div>
<div><span style="font-size:12px;line-height:18px">! nbnd=35</span></div><div><span style="font-size:12px;line-height:18px">! lda_plus_u=.TRUE.</span></div><div><span style="font-size:12px;line-height:18px">! Hubbard_U(2)=6.0</span></div>
<div><span style="font-size:12px;line-height:18px">/</span></div><div><span style="font-size:12px;line-height:18px">&electrons</span></div><div><span style="font-size:12px;line-height:18px"> electron_maxstep=300</span></div>
<div><span style="font-size:12px;line-height:18px"> mixing_beta = 0.3</span></div><div><span style="font-size:12px;line-height:18px"> conv_thr = 1.0d-10</span></div><div><span style="font-size:12px;line-height:18px">/</span></div>
<div><span style="font-size:12px;line-height:18px">&ions</span></div><div><span style="font-size:12px;line-height:18px"> bfgs_ndim= 3,</span></div><div><span style="font-size:12px;line-height:18px"> ion_dynamics='bfgs'</span></div>
<div><span style="font-size:12px;line-height:18px"> pot_extrapolation = 'second_order' ,</span></div><div><span style="font-size:12px;line-height:18px"> wfc_extrapolation = 'second_order' </span></div><div>
<span style="font-size:12px;line-height:18px">/</span></div><div><span style="font-size:12px;line-height:18px">&CELL</span></div><div><span style="font-size:12px;line-height:18px"> cell_dynamics = 'bfgs' </span></div>
<div><span style="font-size:12px;line-height:18px">/</span></div><div><span style="font-size:12px;line-height:18px">ATOMIC_SPECIES</span></div><div><span style="font-size:12px;line-height:18px">Na 22.99 Na.pw91-sp-van_ak.UPF </span></div>
<div><span style="font-size:12px;line-height:18px">Fe1 55.845 Fe.pw91-sp-van_ak.UPF </span></div><div><span style="font-size:12px;line-height:18px">Fe2 55.845 Fe.pw91-sp-van_ak.UPF </span></div><div><span style="font-size:12px;line-height:18px">As 74.92 As.pw91-n-van.UPF</span></div>
<div><span style="font-size:12px;line-height:18px">O 16.00 O.pw91-van_ak.UPF </span></div><div><span style="font-size:12px;line-height:18px">ATOMIC_POSITIONS {angstrom} </span></div><div><span style="font-size:12px;line-height:18px">Na 0.0000000000 0.0000000000 4.7989032000</span></div>
<div><span style="font-size:12px;line-height:18px">Na 0.0000000000 0.0000000000 10.4890968000</span></div><div><span style="font-size:12px;line-height:18px">Fe1 0.0000000000 -2.0350000000 7.6440000000</span></div>
<div><span style="font-size:12px;line-height:18px">Fe2 2.0350000000 0.0000000000 7.6440000000</span></div><div><span style="font-size:12px;line-height:18px">As 0.0000000000 0.0000000000 1.8529056000</span></div>
<div><span style="font-size:12px;line-height:18px">As 0.0000000000 0.0000000000 13.4350944000</span></div><div><span style="font-size:12px;line-height:18px">O 0.0000000000 0.0000000000 7.6440000000</span></div>
<div><span style="font-size:12px;line-height:18px">K_POINTS {automatic}</span></div><div><span style="font-size:12px;line-height:18px">4 4 4 1 1 1</span></div><div><span style="font-size:12px;line-height:18px">npool=2</span></div>
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