[Pw_forum] QE-GPU (installation)

Phanikumar Pentyala phani12.chem at gmail.com
Tue Dec 6 05:50:18 CET 2016


Here I am attaching my SERVER architecture and GPU device enquiry (text
file)

After whole long day I found some reasons (I don't know whether they are
correct or not ):

Initially I written my GPU was Tesla K40, but it is not. Actual series name
was *NVIDIA Tesla K40m. *Sorry for that, that was my mistake

>From "README" file in software, *NVIDIA Tesla K40m *was not mentioned. Is
that any problem?

If I try compilation with QE-5.3.0, It was different error (*config.status:
error: cannot find input file: ../include/fft_defs.h.in
<http://fft_defs.h.in>*)

Also, Intel® math kernel library (MKL) and Intel® Message Passing Interface
(MPI) library installation required or not?



Thank you once again


Regarrds
Phanikumar

On Tue, Dec 6, 2016 at 12:02 AM, Filippo SPIGA <
filippo.spiga at quantum-espresso.org> wrote:

> On Dec 5, 2016, at 2:11 PM, Phanikumar Pentyala <phani12.chem at gmail.com>
> wrote:
> > After change the compilation command:  ./configure --enable-parallel
> --enable-openmp --with-scalapack --enable-cuda --with-gpu-arch=sm_35
> --with-cuda-dir=/usr/local/cuda-8.0/bin --without-magma --with-phigemm
> (now I changed with scalapack)
>
> You have a single server with 2 K40 right? No point of using ScaLAPACK for
> only 2 MPI processes, please disable scaLAPACk and enable MAGMA.
>
>
> > configure: error: Cannot compile against this version of Quantum
> ESPRESSO. Use v5.4
>
> Weird, it shoudl work. I tested it multiple time a month ago in my system.
> I will look into this or this night or tomorrow and get back to you.
>
> --
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.
> org
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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##################################################################################################################################################

SERVER architecture information (from "lscpu" command in terminal)

##################################################################################################################################################

Architecture:          x86_64
CPU op-mode(s):        32-bit, 64-bit
Byte Order:            Little Endian
CPU(s):                40
On-line CPU(s) list:   0-39
Thread(s) per core:    2
Core(s) per socket:    10
Socket(s):             2
NUMA node(s):          2
Vendor ID:             GenuineIntel
CPU family:            6
Model:                 79
Model name:            Intel(R) Xeon(R) CPU E5-2640 v4 @ 2.40GHz
Stepping:              1
CPU MHz:               1200.000
BogoMIPS:              4788.53
Virtualization:        VT-x
L1d cache:             32K
L1i cache:             32K
L2 cache:              256K
L3 cache:              25600K
NUMA node0 CPU(s):     0-9,20-29
NUMA node1 CPU(s):     10-19,30-39


##################################################################################################################################################

After I run device quiry in CUDA_samples I got this information about my GPU accelerators

##################################################################################################################################################

Detected 2 CUDA Capable device(s)

Device 0: "Tesla K40m"
  CUDA Driver Version / Runtime Version          8.0 / 8.0
  CUDA Capability Major/Minor version number:    3.5
  Total amount of global memory:                 11440 MBytes (11995578368 bytes)
  (15) Multiprocessors, (192) CUDA Cores/MP:     2880 CUDA Cores
  GPU Max Clock rate:                            745 MHz (0.75 GHz)
  Memory Clock rate:                             3004 Mhz
  Memory Bus Width:                              384-bit
  L2 Cache Size:                                 1572864 bytes
  Maximum Texture Dimension Size (x,y,z)         1D=(65536), 2D=(65536, 65536), 3D=(4096, 4096, 4096)
  Maximum Layered 1D Texture Size, (num) layers  1D=(16384), 2048 layers
  Maximum Layered 2D Texture Size, (num) layers  2D=(16384, 16384), 2048 layers
  Total amount of constant memory:               65536 bytes
  Total amount of shared memory per block:       49152 bytes
  Total number of registers available per block: 65536
  Warp size:                                     32
  Maximum number of threads per multiprocessor:  2048
  Maximum number of threads per block:           1024
  Max dimension size of a thread block (x,y,z): (1024, 1024, 64)
  Max dimension size of a grid size    (x,y,z): (2147483647, 65535, 65535)
  Maximum memory pitch:                          2147483647 bytes
  Texture alignment:                             512 bytes
  Concurrent copy and kernel execution:          Yes with 2 copy engine(s)
  Run time limit on kernels:                     No
  Integrated GPU sharing Host Memory:            No
  Support host page-locked memory mapping:       Yes
  Alignment requirement for Surfaces:            Yes
  Device has ECC support:                        Enabled
  Device supports Unified Addressing (UVA):      Yes
  Device PCI Domain ID / Bus ID / location ID:   0 / 2 / 0
  Compute Mode:
     < Default (multiple host threads can use ::cudaSetDevice() with device simultaneously) >

Device 1: "Tesla K40m"
  CUDA Driver Version / Runtime Version          8.0 / 8.0
  CUDA Capability Major/Minor version number:    3.5
  Total amount of global memory:                 11440 MBytes (11995578368 bytes)
  (15) Multiprocessors, (192) CUDA Cores/MP:     2880 CUDA Cores
  GPU Max Clock rate:                            745 MHz (0.75 GHz)
  Memory Clock rate:                             3004 Mhz
  Memory Bus Width:                              384-bit
  L2 Cache Size:                                 1572864 bytes
  Maximum Texture Dimension Size (x,y,z)         1D=(65536), 2D=(65536, 65536), 3D=(4096, 4096, 4096)
  Maximum Layered 1D Texture Size, (num) layers  1D=(16384), 2048 layers
  Maximum Layered 2D Texture Size, (num) layers  2D=(16384, 16384), 2048 layers
  Total amount of constant memory:               65536 bytes
  Total amount of shared memory per block:       49152 bytes
  Total number of registers available per block: 65536
  Warp size:                                     32
  Maximum number of threads per multiprocessor:  2048
  Maximum number of threads per block:           1024
  Max dimension size of a thread block (x,y,z): (1024, 1024, 64)
  Max dimension size of a grid size    (x,y,z): (2147483647, 65535, 65535)
  Maximum memory pitch:                          2147483647 bytes
  Texture alignment:                             512 bytes
  Concurrent copy and kernel execution:          Yes with 2 copy engine(s)
  Run time limit on kernels:                     No
  Integrated GPU sharing Host Memory:            No
  Support host page-locked memory mapping:       Yes
  Alignment requirement for Surfaces:            Yes
  Device has ECC support:                        Enabled
  Device supports Unified Addressing (UVA):      Yes
  Device PCI Domain ID / Bus ID / location ID:   0 / 129 / 0
  Compute Mode:
     < Default (multiple host threads can use ::cudaSetDevice() with device simultaneously) >
> Peer access from Tesla K40m (GPU0) -> Tesla K40m (GPU1) : No
> Peer access from Tesla K40m (GPU1) -> Tesla K40m (GPU0) : No

deviceQuery, CUDA Driver = CUDART, CUDA Driver Version = 8.0, CUDA Runtime Version = 8.0, NumDevs = 2, Device0 = Tesla K40m, Device1 = Tesla K40m
Result = PASS



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