From 49bf5a349ed0b6ef0998bfebc4731ceef0eed47f Mon Sep 17 00:00:00 2001
From: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com>
Date: Wed, 19 Feb 2025 03:29:31 -0500
Subject: [PATCH] cp2k: fine graining control of the GPU modules (#48925)
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
---
.../repos/builtin/packages/cp2k/package.py | 40 ++++++++++++++++---
1 file changed, 35 insertions(+), 5 deletions(-)
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py
index dcb2c06a8cc..daa3832f6b5 100644
--- a/var/spack/repos/builtin/packages/cp2k/package.py
+++ b/var/spack/repos/builtin/packages/cp2k/package.py
@@ -119,7 +119,23 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
variant("dftd4", when="@2024.2:", default=False, description="Enable DFT-D4 support")
variant("mpi_f08", default=False, description="Use MPI F08 module")
variant("smeagol", default=False, description="Enable libsmeagol support", when="@2025.2:")
-
+ variant(
+ "pw_gpu", default=True, description="Enable FFT calculations on GPU", when="@2025.2: +cuda"
+ )
+ variant("grid_gpu", default=True, description="Enable grid GPU backend", when="@2025.2:")
+ variant("dbm_gpu", default=True, description="Enable DBM GPU backend", when="@2025.2:")
+ variant(
+ "pw_gpu",
+ default=False,
+ description="Enable FFT calculations on GPU",
+ when="@2025.2: +rocm",
+ )
+ variant(
+ "hip_backend_cuda",
+ default=False,
+ description="Enable HIP backend on Nvidia GPU",
+ when="@2025.2: +cuda",
+ )
variant(
"enable_regtests",
default=False,
@@ -148,6 +164,12 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
description="Use CUBLAS for general matrix operations in DBCSR",
)
+ with when("+hip_backend_cuda"):
+ depends_on("hipcc")
+ depends_on("hip+cuda")
+ depends_on("hipfft+cuda")
+ depends_on("hipblas+cuda")
+
HFX_LMAX_RANGE = range(4, 8)
variant(
@@ -983,10 +1005,15 @@ def cmake_args(self):
raise InstallError("CP2K supports only one cuda_arch at a time.")
else:
gpu_ver = GPU_MAP[spec.variants["cuda_arch"].value[0]]
- args += [
- self.define("CP2K_USE_ACCEL", "CUDA"),
- self.define("CP2K_WITH_GPU", gpu_ver),
- ]
+ if spec.satisfies("+hip_backend_cuda"):
+ args += [
+ self.define("CP2K_USE_ACCEL", "HIP"),
+ self.define("CMAKE_HIP_PLATFORM", "nvidia"),
+ ]
+ else:
+ args += [self.define("CP2K_USE_ACCEL", "CUDA")]
+
+ args += [self.define("CP2K_WITH_GPU", gpu_ver)]
if spec.satisfies("+rocm"):
if len(spec.variants["amdgpu_target"].value) > 1:
@@ -1018,6 +1045,9 @@ def cmake_args(self):
self.define_from_variant("CP2K_USE_DFTD4", "dftd4"),
self.define_from_variant("CP2K_USE_MPI_F08", "mpi_f08"),
self.define_from_variant("CP2K_USE_LIBSMEAGOL", "smeagol"),
+ self.define_from_variant("CP2K_ENABLE_GRID_GPU", "grid_gpu"),
+ self.define_from_variant("CP2K_ENABLE_DBM_GPU", "dbm_gpu"),
+ self.define_from_variant("CP2K_ENABLE_PW_GPU", "pw_gpu"),
]
# we force the use elpa openmp threading support. might need to be revisited though
--
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