Adding GROMACS

configs/LLNL-Tioga-HPECray-zen3-MI250X-Slingshot/auxiliary_software_files/compilers.yaml

@@ -23,21 +23,55 @@ compilers:
         LD_LIBRARY_PATH: /opt/cray/pe/cce/16.0.0/cce/x86_64/lib
     extra_rpaths: [/opt/cray/pe/cce/16.0.0/cce/x86_64/lib/, /opt/cray/pe/gcc-libs/]
 - compiler:
-    spec: [email protected].5.1
+    spec: rocmcc@5.5.1
     paths:
       cc:  /opt/rocm-5.5.1/bin/amdclang
       cxx:  /opt/rocm-5.5.1/bin/amdclang++
       f77: /opt/rocm-5.5.1/bin/amdflang 
       fc:  /opt/rocm-5.5.1/bin/amdflang
     flags:
-      cflags: -g -O2 --gcc-toolchain=/opt/rh/gcc-toolset-12/root/usr
-      cxxflags: -g -O2 -std=c++17 --gcc-toolchain=/opt/rh/gcc-toolset-12/root/usr
-      fflags: -g -O2 -hnopattern
+      cflags: -g -O2
+      cxxflags: -g -O2
     operating_system: rhel8
     target: x86_64
     modules: []
-    environment: {}
-    extra_rpaths: []
+    environment:
+      set:
+        RFE_811452_DISABLE: '1'
+      append_path:
+        LD_LIBRARY_PATH: /opt/cray/pe/gcc-libs
+      prepend_path:
+        LD_LIBRARY_PATH: "/opt/cray/pe/cce/16.0.0/cce/x86_64/lib:/opt/cray/pe/pmi/6.1.12/lib"
+        LIBRARY_PATH: /opt/rocm-5.5.1/lib
+    extra_rpaths:
+    - /opt/rocm-5.5.1/lib
+    - /opt/cray/pe/gcc-libs
+    - /opt/cray/pe/cce/16.0.0/cce/x86_64/lib
+- compiler:
+    spec: [email protected]
+    paths:
+      cc:  /opt/rocm-5.4.3/bin/amdclang
+      cxx:  /opt/rocm-5.4.3/bin/amdclang++
+      f77: /opt/rocm-5.4.3/bin/amdflang 
+      fc:  /opt/rocm-5.4.3/bin/amdflang
+    flags:
+      cflags: -g -O2
+      cxxflags: -g -O2
+    operating_system: rhel8
+    target: x86_64
+    modules: []
+    environment:
+      set:
+        RFE_811452_DISABLE: '1'
+      append_path:
+        LD_LIBRARY_PATH: /opt/cray/pe/gcc-libs
+      prepend_path:
+        LD_LIBRARY_PATH: "/opt/cray/pe/cce/16.0.0/cce/x86_64/lib:/opt/cray/pe/pmi/6.1.12/lib"
+        LIBRARY_PATH: /opt/rocm-5.4.3/lib
+    extra_rpaths:
+    - /opt/rocm-5.4.3/lib
+    - /opt/cray/pe/gcc-libs
+    - /opt/cray/pe/cce/16.0.0/cce/x86_64/lib
 - compiler:
     spec: [email protected]
     paths:

configs/LLNL-Tioga-HPECray-zen3-MI250X-Slingshot/auxiliary_software_files/packages.yaml

@@ -183,6 +183,48 @@ packages:
     - spec: [email protected]
       prefix: /opt/rocm-5.5.1
       buildable: false
+  comgr:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /opt/rocm-5.4.3/
+    - spec: [email protected]
+      prefix: /opt/rocm-5.5.1/
+  hipsparse:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /opt/rocm-5.4.3
+    - spec: [email protected]
+      prefix: /opt/rocm-5.5.1
+  hipblas:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /opt/rocm-5.4.3/
+    - spec: [email protected]
+      prefix: /opt/rocm-5.5.1/
+  hsakmt-roct:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /opt/rocm-5.4.3/
+    - spec: [email protected]
+      prefix: /opt/rocm-5.5.1/
+  roctracer-dev-api:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /opt/rocm-5.4.3/
+    - spec: [email protected]
+      prefix: /opt/rocm-5.5.1/
+  rocminfo:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /opt/rocm-5.4.3/
+    - spec: [email protected]
+      prefix: /opt/rocm-5.5.1/
   llvm-amdgpu:
     externals:
     - spec: [email protected]
@@ -215,6 +257,13 @@ packages:
       prefix: /opt/cray/pe/libsci/23.05.1.4/gnu/10.3/x86_64/
   lapack:
     buildable: false
+  blas:
+    buildable: false
+  unzip:
+    buildable: false
+    externals:
+    - spec: [email protected]
+      prefix: /usr
   hypre:
     variants: amdgpu_target=gfx90a
   hwloc:

configs/LLNL-Tioga-HPECray-zen3-MI250X-Slingshot/spack.yaml

@@ -11,16 +11,26 @@ spack:
       spack_spec: [email protected]%[email protected] ~gtl
     compiler-rocm:
       spack_spec: cce@16
+    compiler-rocmcc:
+      spack_spec: [email protected]
+    hip543:
+      spack_spec: [email protected]
+    hsa-rocr-dev543:
+      spack_spec: [email protected]
     compiler-amdclang:
       spack_spec: [email protected]
     compiler-gcc:
       spack_spec: [email protected]
     blas-rocm:
       spack_spec: [email protected]
+    blas-rocm543:
+      spack_spec: [email protected]
     blas:
       spack_spec: [email protected]
     lapack-rocm:
       spack_spec: [email protected]
+    lapack-rocm543:
+      spack_spec: [email protected]
     lapack:
       spack_spec: cray-libsci@23
     mpi-rocm-gtl:

experiments/gromacs/rocm/ramble.yaml

@@ -34,28 +34,26 @@ ramble:
                 pin: 'off'
                 nb: '{target}'
                 pme: 'auto'
-                bonded: '{target}'
+                bonded: 'cpu'
                 update: '{target}'
                 maxh: '0.05'
                 nsteps: '1000'
                 nstlist: '200'
-                npme: '0'
+                npme: '1'
                 size: '1536'
 
   spack:
     packages:
       hipsycl:
-        spack_spec: hipsycl@23.10.0
-        compiler: default-compiler
+        spack_spec: hipsycl@0.9.4+rocm
+        compiler: compiler-rocmcc
       gromacs:
-        spack_spec: [email protected] +mpi+openmp+rocm~hwloc~double amdgpu_target={rocm_arch}
-        compiler: default-compiler
+        spack_spec: [email protected] +mpi+openmp+sycl+rocm~hwloc~double amdgpu_target={rocm_arch}
+        compiler: compiler-rocmcc
     environments:
       gromacs:
         packages:
+        - mpi-rocm-no-gtl
         - hipsycl
-        - blas-rocm
-        - lapack-rocm
-        - mpi-rocm-gtl
         - fftw
         - gromacs

repo/gromacs/package.py

@@ -8,9 +8,10 @@
 import llnl.util.filesystem as fs
 
 from spack.package import *
+from spack.pkg.benchpark.rocm_consistency import RocmConsistency as RocmConsistency
 
 
-class Gromacs(CMakePackage, CudaPackage, ROCmPackage):
+class Gromacs(CMakePackage, CudaPackage, ROCmPackage, RocmConsistency):
     """GROMACS is a molecular dynamics package primarily designed for simulations
     of proteins, lipids and nucleic acids. It was originally developed in
     the Biophysical Chemistry department of University of Groningen, and is now

repo/rocm-consistency/package.py

@@ -0,0 +1,37 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+from spack.package_base import PackageBase
+
+
+class RocmConsistency(PackageBase):
+    with when("+rocm"):
+        for ver in [
+            "5.1.0",
+            "5.1.3",
+            "5.2.0",
+            "5.2.1",
+            "5.2.3",
+            "5.3.0",
+            "5.3.3",
+            "5.4.0",
+            "5.4.3",
+            "5.5.0",
+            "5.5.1",
+            "5.6.0",
+            "5.6.1",
+            "5.7.0",
+            "5.7.1",
+            "6.0.0",
+            "6.0.2",
+        ]:
+            depends_on(f"hip@{ver}", when=f"%rocmcc@{ver} ^hip")
+            depends_on(f"hsakmt-roct@{ver}", when=f"^hip@{ver}")
+            depends_on(f"hsa-rocr-dev@{ver}", when=f"^hip@{ver}")
+            depends_on(f"comgr@{ver}", when=f"^hip@{ver}")
+            depends_on(f"llvm-amdgpu@{ver} +rocm-device-libs", when=f"^hip@{ver}")
+            depends_on(f"rocminfo@{ver}", when=f"^hip@{ver}")
+            depends_on(f"roctracer-dev-api@{ver}", when=f"^hip@{ver}")