<div dir="ltr">Hi QE users,<div><br></div><div>I am running PW on Marconi100 and experiencing problems during digonalization. I am using version 6.5 (autoload of the modules on m100).</div><div>My system is a MoTe2 bilayer k mesh 39x39x1 with many bands due to the fact that I will do a GW calculation on top of it. (The calculation works if I do not add many bands)</div><div>I tried with 4000 and 3000 bands using Davidson diagonalization running on 18 nodes:</div><div>Parallel version (MPI & OpenMP), running on    2304 processor cores</div>     Number of MPI processes:                72<br>     Threads/MPI process:                    32<div>When doin the calculation of the first point I get:</div><div><br> Really copied g2kin H->D<br> Really copied evc H->D<br> Really copied et H->D<br> Really copied vrs H->D<br> dp_memcpy_d2h_c2dinvalid pitch argument           12<br></div><div><br></div><div>I also tried with Conjugate gradient algorithm but  it gets stuck at <br></div><div><br></div><div> Really copied evc H->D<br> Really copied et H->D<br> Really copied h_diag H->D<br> Really copied becp%nc H->D<br> Really copied g2kin H->D<br> Really copied vrs H->D<br></div><div><br></div><div>And here it takes forever. I left it running for more than 1 hour and it didn't finish on k point and since I have 147 kpoints the computation would be very expensive even if it worked. </div><div><br></div><div>I also tried to go down to 1000 bands (I need way more) and got </div><div> Really copied g2kin H->D<br> Really copied evc H->D<br> Really copied et H->D<br> Really copied vrs H->D<br> zhegvdx_gpu error: cusolverDnZpotrf failed!<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg_gpu (1):<br>      zhegvdx_gpu failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>Do you have any suggestion on how to fix this issue? </div><div>Thanks</div><div><br></div><div>Sara Postorino</div><div>PhD student </div><div>University of Rome Tor Vergata</div><div><br></div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br> <table style="border-top:1px solid #d3d4de">
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