Dear Sara,
I'd suggest checking the following:
1. verify that the serial eigensolver is used (it's written at the
beginning of the output);
2. use the latest version (6.6a1) that will correctly report problems
with memory allocations during the iterative diagonalization.
Could you please also open an issue at
https://gitlab.com/QEF/q-e-gpu/-/issues and attach the input, the
pseudopotentials and the job script that you are using?
Thank you,
kind regards,
Pietro
On 8/29/20 6:33 PM, Sara Postorino wrote:
Hi QE users,
I am running PW on Marconi100 and experiencing problems during
digonalization. I am using version 6.5 (autoload of the modules on m100).
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)
I tried with 4000 and 3000 bands using Davidson diagonalization running
on 18 nodes:
Parallel version (MPI & OpenMP), running on 2304 processor cores
Number of MPI processes: 72
Threads/MPI process: 32
When doin the calculation of the first point I get:
Really copied g2kin H->D
Really copied evc H->D
Really copied et H->D
Really copied vrs H->D
dp_memcpy_d2h_c2dinvalid pitch argument 12
I also tried with Conjugate gradient algorithm but it gets stuck at
Really copied evc H->D
Really copied et H->D
Really copied h_diag H->D
Really copied becp%nc H->D
Really copied g2kin H->D
Really copied vrs H->D
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.
I also tried to go down to 1000 bands (I need way more) and got
Really copied g2kin H->D
Really copied evc H->D
Really copied et H->D
Really copied vrs H->D
zhegvdx_gpu error: cusolverDnZpotrf failed!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg_gpu (1):
zhegvdx_gpu failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Do you have any suggestion on how to fix this issue?
Thanks
Sara Postorino
PhD student
University of Rome Tor Vergata
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