GROMACS version: 2025.02
GROMACS modification: No
Can help me what are my error?
Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected.
System
CPU i9-10900
GPU Radeon RX 7800 XT 16 GB
OS Ubuntu 24.04
Installation of ROCm and AdaptiveCpp then GROMACS
my gromacs installation pipeline is failling :
wget ftp://ftp.gromacs.org/gromacs/gromacs-2025.2.tar.gz
tar xfz gromacs-2025.2.tar.gz
cd gromacs-2025.2
mkdir build
cd build
cmake .. \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON \
-DCMAKE_C_COMPILER=/opt/rocm-6.3.4/lib/llvm/bin/clang \
-DCMAKE_CXX_COMPILER=/opt/rocm-6.3.4/lib/llvm/bin/clang++ \
-DGMX_GPU=SYCL \
-DGMX_SYCL=ACPP \
-DHIPSYCL_TARGETS=‘hip:gfx1101,gfx1101’ \
-DGMX_GPU_FFT_LIBRARY=VkFFT \
-DGMX_ENABLE_AMD_RDNA_SUPPORT=ON \
-DGMX_GPU_NB_CLUSTER_SIZE=4 \
-DGMX_SIMD=AVX2_256 \
-DGMX_HWLOC=ON \
-DCMAKE_BUILD_TYPE=Release \
-DGMX_OPENMP=ON \
make -j$(nproc)
make -j$(nproc) check
sudo make -j$(nproc) install
source /usr/local/gromacs/bin/GMXRC
source ~/.bashrc
then when I use the GPU I have the error :
Command line: gmx mdrun -deffnm md_protein_50 -nb gpu -pme gpu -bonded gpu --v -nsteps 0 Back Off! I just backed up md_protein_50.log to ./#md_protein_50.log.17# Reading file md_protein_50.tpr, VERSION 2025.2 (single precision) Overriding nsteps with value passed on the command line: 0 steps, 0 ps Changing nstlist from 20 to 100, rlist from 1.224 to 1.349 ------------------------------------------------------- Program: gmx mdrun, version 2025.2 Source file: src/gromacs/taskassignment/findallgputasks.cpp (line 88) Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected.
outputs of rocminfo:
ROCk module version 6.10.5 is loaded
HSA System Attributes
Runtime Version: 1.14
Runtime Ext Version: 1.6
System Timestamp Freq.: 1000.000000MHz
Sig. Max Wait Duration: 18446744073709551615 (0xFFFFFFFFFFFFFFFF) (timestamp count)
Machine Model: LARGE
System Endianness: LITTLE
Mwaitx: DISABLED
DMAbuf Support: YES
==========
HSA Agents
Agent 1
Name: 12th Gen Intel(R) Core™ i9-12900F
Uuid: CPU-XX
Marketing Name: 12th Gen Intel(R) Core™ i9-12900F
Vendor Name: CPU
Feature: None specified
Profile: FULL_PROFILE
Float Round Mode: NEAR
Max Queue Number: 0(0x0)
Queue Min Size: 0(0x0)
Queue Max Size: 0(0x0)
Queue Type: MULTI
Node: 0
Device Type: CPU
Cache Info:
L1: 49152(0xc000) KB
Chip ID: 0(0x0)
ASIC Revision: 0(0x0)
Cacheline Size: 64(0x40)
Max Clock Freq. (MHz): 5000
BDFID: 0
Internal Node ID: 0
Compute Unit: 24
SIMDs per CU: 0
Shader Engines: 0
Shader Arrs. per Eng.: 0
WatchPts on Addr. Ranges:1
Memory Properties:
Features: None
Pool Info:
Pool 1
Segment: GLOBAL; FLAGS: FINE GRAINED
Size: 32686012(0x1f2bfbc) KB
Allocatable: TRUE
Alloc Granule: 4KB
Alloc Recommended Granule:4KB
Alloc Alignment: 4KB
Accessible by all: TRUE
Pool 2
Segment: GLOBAL; FLAGS: EXTENDED FINE GRAINED
Size: 32686012(0x1f2bfbc) KB
Allocatable: TRUE
Alloc Granule: 4KB
Alloc Recommended Granule:4KB
Alloc Alignment: 4KB
Accessible by all: TRUE
Pool 3
Segment: GLOBAL; FLAGS: KERNARG, FINE GRAINED
Size: 32686012(0x1f2bfbc) KB
Allocatable: TRUE
Alloc Granule: 4KB
Alloc Recommended Granule:4KB
Alloc Alignment: 4KB
Accessible by all: TRUE
Pool 4
Segment: GLOBAL; FLAGS: COARSE GRAINED
Size: 32686012(0x1f2bfbc) KB
Allocatable: TRUE
Alloc Granule: 4KB
Alloc Recommended Granule:4KB
Alloc Alignment: 4KB
Accessible by all: TRUE
ISA Info:
Agent 2
Name: gfx1101
Uuid: GPU-fc34603b92a2054c
Marketing Name: AMD Radeon RX 7800 XT
Vendor Name: AMD
Feature: KERNEL_DISPATCH
Profile: BASE_PROFILE
Float Round Mode: NEAR
Max Queue Number: 128(0x80)
Queue Min Size: 64(0x40)
Queue Max Size: 131072(0x20000)
Queue Type: MULTI
Node: 1
Device Type: GPU
Cache Info:
L1: 32(0x20) KB
L2: 4096(0x1000) KB
L3: 65536(0x10000) KB
Chip ID: 29822(0x747e)
ASIC Revision: 0(0x0)
Cacheline Size: 64(0x40)
Max Clock Freq. (MHz): 2169
BDFID: 768
Internal Node ID: 1
Compute Unit: 60
SIMDs per CU: 2
Shader Engines: 3
Shader Arrs. per Eng.: 2
WatchPts on Addr. Ranges:4
Coherent Host Access: FALSE
Memory Properties:
Features: KERNEL_DISPATCH
Fast F16 Operation: TRUE
Wavefront Size: 32(0x20)
Workgroup Max Size: 1024(0x400)
Workgroup Max Size per Dimension:
x 1024(0x400)
y 1024(0x400)
z 1024(0x400)
Max Waves Per CU: 32(0x20)
Max Work-item Per CU: 1024(0x400)
Grid Max Size: 4294967295(0xffffffff)
Grid Max Size per Dimension:
x 4294967295(0xffffffff)
y 4294967295(0xffffffff)
z 4294967295(0xffffffff)
Max fbarriers/Workgrp: 32
Packet Processor uCode:: 412
SDMA engine uCode:: 25
IOMMU Support:: None
Pool Info:
Pool 1
Segment: GLOBAL; FLAGS: COARSE GRAINED
Size: 16760832(0xffc000) KB
Allocatable: TRUE
Alloc Granule: 4KB
Alloc Recommended Granule:2048KB
Alloc Alignment: 4KB
Accessible by all: FALSE
Pool 2
Segment: GLOBAL; FLAGS: EXTENDED FINE GRAINED
Size: 16760832(0xffc000) KB
Allocatable: TRUE
Alloc Granule: 4KB
Alloc Recommended Granule:2048KB
Alloc Alignment: 4KB
Accessible by all: FALSE
Pool 3
Segment: GROUP
Size: 64(0x40) KB
Allocatable: FALSE
Alloc Granule: 0KB
Alloc Recommended Granule:0KB
Alloc Alignment: 0KB
Accessible by all: FALSE
ISA Info:
ISA 1
Name: amdgcn-amd-amdhsa–gfx1101
Machine Models: HSA_MACHINE_MODEL_LARGE
Profiles: HSA_PROFILE_BASE
Default Rounding Mode: NEAR
Default Rounding Mode: NEAR
Fast f16: TRUE
Workgroup Max Size: 1024(0x400)
Workgroup Max Size per Dimension:
x 1024(0x400)
y 1024(0x400)
z 1024(0x400)
Grid Max Size: 4294967295(0xffffffff)
Grid Max Size per Dimension:
x 4294967295(0xffffffff)
y 4294967295(0xffffffff)
z 4294967295(0xffffffff)
FBarrier Max Size: 32
*** Done ***
Outputs of accp-info:
=================Backend information===================
Loaded backend 0: OpenMP
Found device: AdaptiveCpp OpenMP host device
Loaded backend 1: HIP
Found device: AMD Radeon RX 7800 XT
=================Device information===================
***************** Devices for backend OpenMP *****************
Device 0:
General device information:
Name: AdaptiveCpp OpenMP host device
Backend: OpenMP
Platform: Backend 4 / Platform 0
Vendor: the AdaptiveCpp project
Arch:
Driver version: 1.2
Is CPU: 1
Is GPU: 0
Default executor information:
Is in-order queue: 0
Is out-of-order queue: 1
Is task graph: 0
Device support queries:
images: 0
error_correction: 0
host_unified_memory: 1
little_endian: 1
global_mem_cache: 1
global_mem_cache_read_only: 0
global_mem_cache_read_write: 1
emulated_local_memory: 1
sub_group_independent_forward_progress: 0
usm_device_allocations: 1
usm_host_allocations: 1
usm_atomic_host_allocations: 1
usm_shared_allocations: 1
usm_atomic_shared_allocations: 1
usm_system_allocations: 1
execution_timestamps: 1
sscp_kernels: 0
Device properties:
max_compute_units: 24
max_global_size0: 18446744073709551615
max_global_size1: 18446744073709551615
max_global_size2: 18446744073709551615
max_group_size: 1024
max_num_sub_groups: 18446744073709551615
preferred_vector_width_char: 4
preferred_vector_width_double: 1
preferred_vector_width_float: 1
preferred_vector_width_half: 2
preferred_vector_width_int: 1
preferred_vector_width_long: 1
preferred_vector_width_short: 2
native_vector_width_char: 4
native_vector_width_double: 1
native_vector_width_float: 1
native_vector_width_half: 2
native_vector_width_int: 1
native_vector_width_long: 1
native_vector_width_short: 2
max_clock_speed: 0
max_malloc_size: 18446744073709551615
address_bits: 64
max_read_image_args: 0
max_write_image_args: 0
image2d_max_width: 0
image2d_max_height: 0
image3d_max_width: 0
image3d_max_height: 0
image3d_max_depth: 0
image_max_buffer_size: 0
image_max_array_size: 0
max_samplers: 0
max_parameter_size: 18446744073709551615
mem_base_addr_align: 8
global_mem_cache_line_size: 64
global_mem_cache_size: 1
global_mem_size: 33470476288
max_constant_buffer_size: 18446744073709551615
max_constant_args: 18446744073709551615
local_mem_size: 18446744073709551615
printf_buffer_size: 18446744073709551615
partition_max_sub_devices: 0
vendor_id: 18446744073709551615
sub_group_sizes: 1
***************** Devices for backend HIP *****************
Device 0:
General device information:
Name: AMD Radeon RX 7800 XT
Backend: HIP
Platform: Backend 1 / Platform 0
Vendor: AMD
Arch: gfx1101
Driver version: 60342134
Is CPU: 0
Is GPU: 1
Default executor information:
Is in-order queue: 0
Is out-of-order queue: 1
Is task graph: 0
Device support queries:
images: 0
error_correction: 0
host_unified_memory: 0
little_endian: 1
global_mem_cache: 1
global_mem_cache_read_only: 0
global_mem_cache_read_write: 1
emulated_local_memory: 0
sub_group_independent_forward_progress: 1
usm_device_allocations: 1
usm_host_allocations: 1
usm_atomic_host_allocations: 0
usm_shared_allocations: 1
usm_atomic_shared_allocations: 0
usm_system_allocations: 0
execution_timestamps: 1
sscp_kernels: 0
Device properties:
max_compute_units: 30
max_global_size0: 2199023254528
max_global_size1: 67108864
max_global_size2: 67108864
max_group_size: 1024
max_num_sub_groups: 32
preferred_vector_width_char: 4
preferred_vector_width_double: 1
preferred_vector_width_float: 1
preferred_vector_width_half: 2
preferred_vector_width_int: 1
preferred_vector_width_long: 1
preferred_vector_width_short: 2
native_vector_width_char: 4
native_vector_width_double: 1
native_vector_width_float: 1
native_vector_width_half: 2
native_vector_width_int: 1
native_vector_width_long: 1
native_vector_width_short: 2
max_clock_speed: 2169
max_malloc_size: 17163091968
address_bits: 64
max_read_image_args: 0
max_write_image_args: 0
image2d_max_width: 0
image2d_max_height: 0
image3d_max_width: 0
image3d_max_height: 0
image3d_max_depth: 0
image_max_buffer_size: 0
image_max_array_size: 0
max_samplers: 0
max_parameter_size: 18446744073709551615
mem_base_addr_align: 8
global_mem_cache_line_size: 128
global_mem_cache_size: 4194304
global_mem_size: 17163091968
max_constant_buffer_size: 2147483647
max_constant_args: 18446744073709551615
local_mem_size: 65536
printf_buffer_size: 18446744073709551615
partition_max_sub_devices: 0
vendor_id: 1022
sub_group_sizes: 32
Outputs rocm-smi:
======================================== ROCm System Management Interface ========================================
================================================== Concise Info ==================================================
Device Node IDs Temp Power Partitions SCLK MCLK Fan Perf PwrCap VRAM% GPU%
(DID, GUID) (Edge) (Avg) (Mem, Compute, ID)
0 1 0x747e, 43170 32.0°C 6.0W N/A, N/A, 0 1627Mhz 96Mhz 0% auto 220.0W 7% 32%
============================================== End of ROCm SMI Log ===============================================
outputs of gmx --version:
:-) GROMACS - gmx, 2025.2 (-:
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /home/laqmedsom/Documentos/Daniel/colaboracao_joao_jean_leishmania_nitroreductase/MD
Command line:
gmx --version
GROMACS version: 2025.2
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support: SYCL (AdaptiveCpp)
NBNxM GPU setup: super-cluster 2x2x2 / cluster 4 (cluster-pair splitting on)
SIMD instructions: AVX2_256
CPU FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128
GPU FFT library: VkFFT internal (1.3.1) with HIP backend
Multi-GPU FFT: none
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: hwloc-2.8.0
Tracing support: disabled
C compiler: /opt/rocm-6.3.4/lib/llvm/bin/clang Clang 18.0.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG
C++ compiler: /opt/rocm-6.3.4/lib/llvm/bin/clang++ Clang 18.0.0
C++ compiler flags: -mavx2 -mfma -Wno-reserved-identifier -Wno-missing-field-initializers -Weverything -Wno-c++98-compat -Wno-c++98-compat-pedantic -Wno-source-uses-openmp -Wno-c++17-extensions -Wno-documentation-unknown-command -Wno-covered-switch-default -Wno-switch-enum -Wno-switch-default -Wno-extra-semi-stmt -Wno-weak-vtables -Wno-shadow -Wno-padded -Wno-reserved-id-macro -Wno-double-promotion -Wno-exit-time-destructors -Wno-global-constructors -Wno-documentation -Wno-format-nonliteral -Wno-used-but-marked-unused -Wno-float-equal -Wno-cuda-compat -Wno-conditional-uninitialized -Wno-conversion -Wno-disabled-macro-expansion -Wno-unused-macros -Wno-unsafe-buffer-usage -Wno-unused-parameter -Wno-unused-variable -Wno-newline-eof -Wno-old-style-cast -Wno-zero-as-null-pointer-constant -Wno-unused-but-set-variable -Wno-sign-compare -Wno-unused-result -Wno-cast-function-type-strict SHELL:-fopenmp=libomp -O3 -DNDEBUG
BLAS library: External - detected on the system
LAPACK library: External - detected on the system
SYCL version: AdaptiveCpp 25.02.0+git.db23e2b0.20250524.branch.develop
SYCL compiler: /usr/local/lib/cmake/AdaptiveCpp/syclcc-launcher
SYCL compiler flags: -Wno-unknown-cuda-version -Wno-unknown-attributes --acpp-targets=“hip:gfx1101,gfx1101” --acpp-clang=/opt/rocm-6.3.4/lib/llvm/bin/clang++
SYCL GPU flags: -ffast-math -DHIPSYCL_ALLOW_INSTANT_SUBMISSION=1 -DACPP_ALLOW_INSTANT_SUBMISSION=1 -fgpu-inline-threshold=99999 -Wno-deprecated-declarations
SYCL targets: hip:gfx1101,gfx1101
I do not know what can I do to execute by GPU