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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
