Dear Simone,
which version of the code are you using? A memory leak in forces has
been fixed in v6.5a2.
Let me also mention that, as you probably know, the estimate provided
for RAM approximates well also the amount of global memory required on
the GPU, which however is smaller than the RAM, in general.
Finally, keep in mind that the code reports a lower estimate.
Hope this helps,
best,
Pietro
On 5/27/20 2:01 PM, Simone Del Puppo wrote:
Hi everybody,
I have a problem with version 6.5 of quantum espresso with gpu.
I run the relax simulation ( input file attached) but after some bfgs
steps it stops with the following error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%
task # 1
from cegterg : error # 1
cannot allocate vc_d
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%
It seems to be a memory problem but the RAM estimate in output file:
Estimated max dynamical RAM per process > 8.60 GB
Estimated total dynamical RAM > 34.38 GB
Is much less then the allocated ones!
Can someone kindly help me, please?? Input file is attached.
Thank you in advance.
Best,
Simone
Simone Del Puppo
PhD
Department of physics,
University of Trieste
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