update CMake script for GPU package to include handling of Arch 8.0 and CUDA 11

2020-07-15 11:07:25 -04:00
parent 2580ca78f4
commit a082895b90
4 changed files with 52 additions and 31 deletions
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@ -66,29 +66,37 @@ if(GPU_API STREQUAL "CUDA")
  # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
  set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH}")
  # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
-  if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
+  if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0"))
    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20] ")
  endif()
-  # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
-  if(CUDA_VERSION VERSION_GREATER "4.9")
+  # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
+  if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
+    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ")
+  endif()
+  # Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11
+  if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35]")
  endif()
  # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
-  if(CUDA_VERSION VERSION_GREATER "5.9")
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
  endif()
  # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
-  if(CUDA_VERSION VERSION_GREATER "7.9")
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
  endif()
  # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
-  if(CUDA_VERSION VERSION_GREATER "8.9")
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
  endif()
  # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
-  if(CUDA_VERSION VERSION_GREATER "9.9")
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
  endif()
+  # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
+    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
+  endif()

  cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
          -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING})
@ -228,29 +236,37 @@ elseif(GPU_API STREQUAL "HIP")
    # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
    set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
    # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
-    if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
+    if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0"))
      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20]")
    endif()
-    # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
-    if(CUDA_VERSION VERSION_GREATER "4.9")
-      string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
+    # Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
+    if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
+      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30]")
+    endif()
+    # Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11.0
+    if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
+      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
    endif()
    # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
-    if(CUDA_VERSION VERSION_GREATER "5.9")
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
    endif()
    # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
-    if(CUDA_VERSION VERSION_GREATER "7.9")
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
    endif()
    # Volta (GPU Arch 7.0) is supported by CUDA 9 and later
-    if(CUDA_VERSION VERSION_GREATER "8.9")
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
    endif()
    # Turing (GPU Arch 7.5) is supported by CUDA 10 and later
-    if(CUDA_VERSION VERSION_GREATER "9.9")
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
    endif()
+    # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
+    if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
+      string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
+    endif()
  endif()

  file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu)
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@ -105,10 +105,10 @@ CMake build
                                # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA)
   -D GPU_ARCH=value            # primary GPU hardware choice for GPU_API=cuda
                                # value = sm_XX, see below
-                                # default is sm_30
+                                # default is sm_50
   -D HIP_ARCH=value            # primary GPU hardware choice for GPU_API=hip
                                # value depends on selected HIP_PLATFORM
-                                # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_30' for HIP_PLATFORM=nvcc
+                                # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50' for HIP_PLATFORM=nvcc
   -D HIP_USE_DEVICE_SORT=value # enables GPU sorting
                                # value = yes (default) or no
   -D CUDPP_OPT=value           # optimization setting for GPU_API=cuda
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@ -306,7 +306,8 @@ gpu" or "-suffix gpu" :doc:`command-line switches <Run_options>`.  See
 also the :ref:`KOKKOS <PKG-KOKKOS>` package, which has GPU-enabled styles.

 **Authors:** Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen
-(Northwestern U) while at ORNL.
+(Northwestern U) while at ORNL and later. AMD HIP support by Evgeny
+Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University).

 **Install:**

--- a/doc/src/Speed_gpu.rst
+++ b/doc/src/Speed_gpu.rst
@ -50,6 +50,10 @@ but this can be overridden using the device option of the :doc:`package <package
 command. run lammps/lib/gpu/ocl_get_devices to get a list of available
 platforms and devices with a suitable ICD available.

+To compute and use this package in HIP mode, you have to have the AMD ROCm
+software installed. Versions of ROCm older than 3.5 are currently deprecated
+by AMD.
+
 **Building LAMMPS with the GPU package:**

 See the :ref:`Build extras <gpu>` doc page for