Not enough GPU device memory

mirix miro... at gmail.com
Fri Nov 30 22:30:02 UTC 2012


Hello,

I am new to CP2K and I am not a developer, just a chemist. I have just 
compiled CP2K in a Debian Testing 64-bit workstation with 64GB of RAM. I 
have created a parallel binary, which, in theory is also CUDA-enabled. In 
the workstation right now there is only an NVIDIA Quadro FX4800 with 1.5GB 
of memory, but I have 3 Teslas in a drawer waiting for CP2K to become 
useful.

However, I have just run the test C.inp, which apparently ran fine, but 
there are many output lines containing the following:

NOT ENOUGH GPU DEVICE MEMORY!

Searching through the manual, I have only found a CUDA/GPU-related keyword, 
which is memory. The default is -1. What does it mean? That the GPU should 
not be used or that the memory is unlimited?

In fact, modifying the input like this seems to solve the problem:

&GLOBAL
  PROJECT C
  PRINT_LEVEL LOW
  &CUDA
      MEMORY 533504
  &END CUDA
&END GLOBAL

I would like to know if the CUDA options are documented somewhere and, in 
particular, if I can choose which GPU to use and if I can use more than one 
GPU per calculation.

Kind regards,

Miro
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