Gromcas can't detect my gpu

User discussions
1

GROMACS version: 2022.3
GROMACS modification: No

I managed to build gromacs with opencl support however when testing -nb gpu it outputs the following :

Cannot run short-ranged nonbonded interactions on a GPU because no GPU is
detected

GPU model : Rx 6650 xt

GROMACS:      gmx mdrun, version 2022.3
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/icaspell/F8FCADECFCADA57A/MD sim/charmm-gui-6519908929/gromacs
Process ID:   14346
Command line:
  gmx mdrun -v -deffnm step4.1_equilibration -nb gpu

GROMACS version:    2022.3
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support:        OpenCL
SIMD instructions:  AVX2_256
CPU FFT library:    fftw-3.3.8-sse2-avx-avx2-avx2_128
GPU FFT library:    clFFT
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib/x86_64-linux-gnu/libOpenCL.so
OpenCL version:     2.2

some helpful data

clinfo
Number of platforms                               1
  Platform Name                                   Clover
  Platform Vendor                                 Mesa
  Platform Version                                OpenCL 1.1 Mesa 21.2.6
  Platform Profile                                FULL_PROFILE
  Platform Extensions                             cl_khr_icd
  Platform Extensions function suffix             MESA

  Platform Name                                   Clover
Number of devices                                 0

NULL platform behavior
  clGetPlatformInfo(NULL, CL_PLATFORM_NAME, ...)  Clover
  clGetDeviceIDs(NULL, CL_DEVICE_TYPE_ALL, ...)   
  clCreateContext(NULL, ...) [default]            No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_DEFAULT)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_CPU)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_GPU)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_ACCELERATOR)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_CUSTOM)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_ALL)  No devices found in platform

ICD loader properties
  ICD loader Name                                 OpenCL ICD Loader
  ICD loader Vendor                               OCL Icd free software
  ICD loader Version                              2.2.11
  ICD loader Profile                              OpenCL 2.1


neofetch
            .-/+oossssoo+/-.               icaspell@icaspell-B450M-S2H-V2 
        `:+ssssssssssssssssss+:`           ------------------------------ 
      -+ssssssssssssssssssyyssss+-         OS: Ubuntu 20.04.5 LTS x86_64 
    .ossssssssssssssssssdMMMNysssso.       Host: B450M S2H V2 
   /ssssssssssshdmmNNmmyNMMMMhssssss/      Kernel: 6.0.3-060003-generic 
  +ssssssssshmydMMMMMMMNddddyssssssss+     Uptime: 1 hour, 7 mins 
 /sssssssshNMMMyhhyyyyhmNMMMNhssssssss/    Packages: 1757 (dpkg), 4 (snap) 
.ssssssssdMMMNhsssssssssshNMMMdssssssss.   Shell: bash 5.0.17 
+sssshhhyNMMNyssssssssssssyNMMMysssssss+   Resolution: 1024x768 
ossyNMMMNyMMhsssssssssssssshmmmhssssssso   DE: Xfce 
ossyNMMMNyMMhsssssssssssssshmmmhssssssso   WM: Xfwm4 
+sssshhhyNMMNyssssssssssssyNMMMysssssss+   WM Theme: Greybird 
.ssssssssdMMMNhsssssssssshNMMMdssssssss.   Theme: Greybird [GTK2/3] 
 /sssssssshNMMMyhhyyyyhdNMMMNhssssssss/    Icons: elementary-xfce-darker [GTK2/ 
  +sssssssssdmydMMMMMMMMddddyssssssss+     Terminal: xfce4-terminal 
   /ssssssssssshdmNNNNmyNMMMMhssssss/      Terminal Font: Monospace 12 
    .ossssssssssssssssssdMMMNysssso.       CPU: AMD Ryzen 5 PRO 4650G with Rade 
      -+sssssssssssssssssyyyssss+-         GPU: AMD ATI 03:00.0 Device 73ef 
        `:+ssssssssssssssssss+:`           Memory: 1496MiB / 15864MiB
2

Hi,

AMD Navi is not supported, so that won’t work with current releases. Your Ryzen 6 PRO has an on-board graphics, that might work as it is an older GCN-based architecture, I think.

Side-note: the above indicates that your GPU is not detected as an OpenCL device either.

Cheers

Szilárd

3

Thank you for your rapid response, do I need to rebuild gromacs to use igpu or i can just restart my PC with the integrated gpu and gromacs would pickup it up.
I also restarted and clinfo now report more data

clinfo
Number of platforms                               1
  Platform Name                                   Clover
  Platform Vendor                                 Mesa
  Platform Version                                OpenCL 1.1 Mesa 21.2.6
  Platform Profile                                FULL_PROFILE
  Platform Extensions                             cl_khr_icd
  Platform Extensions function suffix             MESA

  Platform Name                                   Clover
Number of devices                                 1
  Device Name                                     AMD DIMGREY_CAVEFISH (DRM 3.48.0, 6.0.3-060003-generic, LLVM 12.0.0)
  Device Vendor                                   AMD
  Device Vendor ID                                0x1002
  Device Version                                  OpenCL 1.1 Mesa 21.2.6
  Driver Version                                  21.2.6
  Device OpenCL C Version                         OpenCL C 1.1 
  Device Type                                     GPU
  Device Profile                                  FULL_PROFILE
  Device Available                                Yes
  Compiler Available                              Yes
  Max compute units                               32
  Max clock frequency                             2765MHz
  Max work item dimensions                        3
  Max work item sizes                             256x256x256
  Max work group size                             256
=== CL_PROGRAM_BUILD_LOG ===
fatal error: cannot open file '/usr/local//usr/lib/clc/gfx1030-amdgcn-mesa-mesa3d.bc': No such file or directory
  Preferred work group size multiple              <getWGsizes:1200: create kernel : error -46>
  Preferred / native vector sizes                 
    char                                                16 / 16      
    short                                                8 / 8       
    int                                                  4 / 4       
    long                                                 2 / 2       
    half                                                 0 / 0        (n/a)
    float                                                4 / 4       
    double                                               2 / 2        (cl_khr_fp64)
  Half-precision Floating-point support           (n/a)
  Single-precision Floating-point support         (core)
    Denormals                                     No
    Infinity and NANs                             Yes
    Round to nearest                              Yes
    Round to zero                                 No
    Round to infinity                             No
    IEEE754-2008 fused multiply-add               No
    Support is emulated in software               No
    Correctly-rounded divide and sqrt operations  No
  Double-precision Floating-point support         (cl_khr_fp64)
    Denormals                                     Yes
    Infinity and NANs                             Yes
    Round to nearest                              Yes
    Round to zero                                 Yes
    Round to infinity                             Yes
    IEEE754-2008 fused multiply-add               Yes
    Support is emulated in software               No
  Address bits                                    64, Little-Endian
  Global memory size                              8589934592 (8GiB)
  Error Correction support                        No
  Max memory allocation                           6871947673 (6.4GiB)
  Unified memory for Host and Device              No
  Minimum alignment for any data type             128 bytes
  Alignment of base address                       32768 bits (4096 bytes)
  Global Memory cache type                        None
  Image support                                   No
  Local memory type                               Local
  Local memory size                               32768 (32KiB)
  Max number of constant args                     16
  Max constant buffer size                        67108864 (64MiB)
  Max size of kernel argument                     1024
  Queue properties                                
    Out-of-order execution                        No
    Profiling                                     Yes
  Profiling timer resolution                      0ns
  Execution capabilities                          
    Run OpenCL kernels                            Yes
    Run native kernels                            No
  Device Extensions                               cl_khr_byte_addressable_store cl_khr_global_int32_base_atomics cl_khr_global_int32_extended_atomics cl_khr_local_int32_base_atomics cl_khr_local_int32_extended_atomics cl_khr_int64_base_atomics cl_khr_int64_extended_atomics cl_khr_fp64 cl_khr_extended_versioning

NULL platform behavior
  clGetPlatformInfo(NULL, CL_PLATFORM_NAME, ...)  Clover
  clGetDeviceIDs(NULL, CL_DEVICE_TYPE_ALL, ...)   Success [MESA]
  clCreateContext(NULL, ...) [default]            Success [MESA]
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_DEFAULT)  Success (1)
    Platform Name                                 Clover
    Device Name                                   AMD DIMGREY_CAVEFISH (DRM 3.48.0, 6.0.3-060003-generic, LLVM 12.0.0)
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_CPU)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_GPU)  Success (1)
    Platform Name                                 Clover
    Device Name                                   AMD DIMGREY_CAVEFISH (DRM 3.48.0, 6.0.3-060003-generic, LLVM 12.0.0)
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_ACCELERATOR)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_CUSTOM)  No devices found in platform
  clCreateContextFromType(NULL, CL_DEVICE_TYPE_ALL)  Success (1)
    Platform Name                                 Clover
    Device Name                                   AMD DIMGREY_CAVEFISH (DRM 3.48.0, 6.0.3-060003-generic, LLVM 12.0.0)

ICD loader properties
  ICD loader Name                                 OpenCL ICD Loader
  ICD loader Vendor                               OCL Icd free software
  ICD loader Version                              2.2.11
  ICD loader Profile                              OpenCL 2.1
4

You don’t need to recompile GROMACS, OpenCL kernels are anyway compiled at runtime (JIT compiled). However, there is a good chance that the OpenCL Mesa Clover you have installed won’t work well. I suggest installing the ROCm or amdgpu-pro stack.