From f057d7154b25440d1bdd3c7680840fed695f6693 Mon Sep 17 00:00:00 2001
From: AMD Toolchain Support
 <73240730+amd-toolchain-support@users.noreply.github.com>
Date: Mon, 29 May 2023 14:40:09 +0530
Subject: NAMD: add AVXTILES support (#37040)

---
 var/spack/repos/builtin/packages/namd/package.py | 14 ++++++++++++++
 1 file changed, 14 insertions(+)

(limited to 'var')

diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py
index 5fd5cd2430..68254ac114 100644
--- a/var/spack/repos/builtin/packages/namd/package.py
+++ b/var/spack/repos/builtin/packages/namd/package.py
@@ -22,6 +22,7 @@ class Namd(MakefilePackage, CudaPackage):
     manual_download = True
 
     version("master", branch="master")
+    version("2.15a2", sha256="8748cbaa93fc480f92fc263d9323e55bce6623fc693dbfd4a40f59b92669713e")
     version("2.15a1", branch="master", tag="release-2-15-alpha-1")
     # Same as above, but lets you use a local file instead of git
     version(
@@ -49,6 +50,8 @@ class Namd(MakefilePackage, CudaPackage):
         description="Enables Tcl and/or python interface",
     )
 
+    variant("avxtiles", when="target=x86_64_v4:", default=False, description="Enable avxtiles")
+
     # init_tcl_pointers() declaration and implementation are inconsistent
     # "src/colvarproxy_namd.C", line 482: error: inherited member is not
     # allowed
@@ -73,6 +76,8 @@ class Namd(MakefilePackage, CudaPackage):
     depends_on("tcl", when="interface=python")
     depends_on("python", when="interface=python")
 
+    conflicts("+avxtiles", when="@:2.14,3:", msg="AVXTiles algorithm requires NAMD 2.15")
+
     # https://www.ks.uiuc.edu/Research/namd/2.12/features.html
     # https://www.ks.uiuc.edu/Research/namd/2.13/features.html
     # https://www.ks.uiuc.edu/Research/namd/2.14/features.html
@@ -127,6 +132,7 @@ class Namd(MakefilePackage, CudaPackage):
                                         -ffast-math -lpthread "
                         + archopt,
                         "intel": "-O2 -ip -qopenmp-simd" + archopt,
+                        "clang": m64 + "-O3 -ffast-math -fopenmp " + archopt,
                         "aocc": m64
                         + "-O3 -ffp-contract=fast -ffast-math \
                                         -fopenmp "
@@ -139,12 +145,19 @@ class Namd(MakefilePackage, CudaPackage):
                                         -ffast-math -lpthread "
                         + archopt,
                         "intel": "-O2 -ip " + archopt,
+                        "clang": m64 + "-O3 -ffast-math -fopenmp " + archopt,
                         "aocc": m64
                         + "-O3 -ffp-contract=fast \
                                         -ffast-math "
                         + archopt,
                     }
 
+                if self.spec.satisfies("+avxtiles"):
+                    optims_opts["aocc"] += " -DNAMD_AVXTILES"
+                    optims_opts["clang"] += " -DNAMD_AVXTILES"
+                    optims_opts["gcc"] += " -DNAMD_AVXTILES"
+                    optims_opts["intel"] += " -DNAMD_AVXTILES"
+
                 optim_opts = (
                     optims_opts[self.compiler.name] if self.compiler.name in optims_opts else ""
                 )
@@ -265,6 +278,7 @@ class Namd(MakefilePackage, CudaPackage):
         with working_dir(self.build_directory):
             mkdirp(prefix.bin)
             install("namd2", prefix.bin)
+            install("psfgen", prefix.bin)
 
             # I'm not sure this is a good idea or if an autoload of the charm
             # module would not be better.
-- 
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