[Pw_forum] Problem with espresso and cuda 6.0

[Fabricio Cannini]

On 08-07-2014 06:42, Filippo Spiga wrote:
> Dear Fabricio,
>
> On Jul 8, 2014, at 12:04 AM, Fabricio Cannini <fcannini at gmail.com>
> wrote:
>> I'm using 14.06 version of qe-gpu from here [
>> https://github.com/fspiga/QE-GPU/ ] . Strangely, it has no
>> 'espresso-5.1' directory nor 'espresso-5.0_GPU-14.06.patch' . Is it
>> ok ?
>
> About espresso 5.0.2 I am afraid it requires a dedicated patch not
> available yet. If you want it I can generate it and make it
> available. However if you can move to espresso-5.1 then please do
> so.
>
>
>> I've tried with espressp 5.1 too, but all patches fail at
>> 'Modules/mp.f90' , 'PW/src/pwscf.f90' and 'PW/src/vloc_psi.f90' .
>
> 14.06 does not require patch for espresso-5.1. Have you tried without
> any patch? It should work.

Yes, now it worked!

>> I've followed the instructions from the link above, but
>> compilation fails. Here's the configure options:
>>
>> ===============================================================
>> ./configure --enable-openmp --with-cuda-dir=/usr/local/cuda-6.0
>> --without-magma --disable-parallel
>> ================================================================
>
> Is nvcc in PATH? It seems it is not able to locate nvcc compiler.
>
> I also suggest to add "--enable-cuda" and "--with-gpu-arch=<...>"

Oh, sorry for this brain fart, I copied the wrong configure string.
The current configure string is:


./configure BLAS_LIBS=-lopenblas 
MANUAL_DFLAGS="-D__DISABLE_CUDA_ADDUSDENS -D__DISABLE_CUDA_VLOCPSI" 
--enable-cuda --with-cuda-dir=/usr/local/cuda-6.0/ --with-gpu-arch=sm_35


So, now i'm able to do the following:
- compile pw-gpu
- compile cp-gpu and neb-gpu using '-D__DISABLE_CUDA_ADDUSDENS 
-D__DISABLE_CUDA_VLOCPSI'

Not yet able:
- compile ph-gpu
- compile pwall-gpu
- compile all-gpu


Any one of thess fails with the following messages:


"espresso-5.1/PW/src/newd.f90:33: undefined reference to newq_compute_gpu_"
"espresso-5.1/Modules/mp.f90:184: undefined reference to initcudaenv_"
"espresso-5.1/Modules/mp.f90:213: undefined reference to closecudaenv_"


This error is because several makefiles lack the following string in the 
"LIBOBJS" variable:


../../GPU/Modules/libqemodgpu.a ../../GPU/PW/libpwgpu.a

in:
PW/src/
PW/tools/
PHonon/PH/
PHonon/Gamma/
PHonon/D3/
PHonon/FD/


What should I do to make sure that this string is inserted in the 
LIBOBJS variable of all the above makefiles ?


TIA,
Fabricio