Re: [QE-users] GPU enabled QE not running

2020-12-31 Thread Rahul Verma
Hi Pietro, I tried to compile the program with two different cuda version (10.2 and 11.1) and I got the following error .. $ pgf90 -Mcuda=cc70,cuda11.0 test.f90 $ ./a.out 0: ALLOCATE: 4000 bytes requested; not enough memory: 35(CUDA driver version is insufficient for CUDA runtime version) $ pgf

Re: [QE-users] GPU enabled QE not running

2020-12-31 Thread Pietro Bonfa'
Dear Rahul, that seems indeed to be the case and I can only guess that the environment seen by QE is different. It's easy to check, can you compile and run this trivial program? program ma implicit none integer, device :: a(1000) integer :: i a=1 !$cuf kernel do do i=1,1000 a(i)=2 enddo end

Re: [QE-users] GPU enabled QE not running

2020-12-31 Thread Rahul Verma
Hi Pietro, Thank you but, as per this this article https://docs.nvidia.com/deploy/cuda-compatibility/index.html NVIDIA driver version 418 is compatible with cuda version 10.1 and 10.2. Following the output from the command "nvidia-smi" +--

Re: [QE-users] GPU enabled QE not running

2020-12-31 Thread Pietro Bonfa'
Dear Rahul, that is useful, you can lookup error codes of type 9xxx here: https://docs.nvidia.com/cuda/cuda-runtime-api/group__CUDART__TYPES.html#group__CUDART__TYPES_1g3f51e3575c2178246db0a94a430e0038 and you'll find cudaErrorInsufficientDriver = 35 This indicates that the installed NVIDI

Re: [QE-users] GPU enabled QE not running

2020-12-31 Thread Rahul Verma
Hi Pietro, I have tried with configure option --disable-parallel but now, I am getting message passing error.. *** error in Message Passing (mp) module *** *** error code: 9035 I have also changed the cuda version to 10.2 from 11.1 but the error is same. > Dear Rahul Verma, > > I would try

Re: [QE-users] GPU enabled QE not running

2020-12-31 Thread Pietro Bonfa'
Dear Rahul Verma, I would try the serial version first. Can you reconfigure and compile with the additional option --disable-parallel and check if the misbehavior persists? Best regards, Pietro On 12/31/20 7:50 AM, Rahul Verma wrote: I have installed GPU enables QE package in a Volta V100

[QE-users] GPU enabled QE not running

2020-12-30 Thread Rahul Verma
I have installed GPU enables QE package in a Volta V100 machine. Unfortunately, while running pw.x it is not printing any output. For reference I am attaching config.log and library dependency output with this email. Thank you Regards Rahul Verma Department of Chemistry IIT KanpurThis file conta