Adds binary build for LAMMPS: Exaalt and EthanolCPU tests

tests/apps/lammps/ethanol.py

@@ -1,8 +1,11 @@
 """ReFrame script for LAMMPS ethanol test"""
 
+import os
+
 import reframe as rfm
+import reframe.utility.sanity as sn
 
-from lammps_base import LAMMPSBase
+from lammps_base import BuildLAMMPS, LAMMPSBase
 
 
 class LAMMPSBaseEthanol(LAMMPSBase):
@@ -22,39 +25,51 @@ class LAMMPSBaseEthanol(LAMMPSBase):
         value={
             "archer2:compute": 128,
             "archer2-tds:compute": 128,
-            "cirrus:compute": 36,
             "cirrus:compute-gpu": 40,
         },
     )
 
     ethanol_energy_reference = 537394.35
 
     reference = {
-        "cirrus:compute": {"energy": (ethanol_energy_reference, -0.01, 0.01, "kJ/mol")},
         "cirrus:compute-gpu": {"energy": (ethanol_energy_reference, -0.01, 0.01, "kJ/mol")},
         "archer2:compute": {"energy": (ethanol_energy_reference, -0.01, 0.01, "kJ/mol")},
         "archer2-tds:compute": {"energy": (ethanol_energy_reference, -0.01, 0.01, "kJ/mol")},
     }
 
+    @performance_function("kJ/mol", perf_key="energy")
+    def extract_energy(self):
+        """Extract value of system energy for performance check"""
+        return sn.extractsingle(
+            r"\s+11000\s+\S+\s+\S+\s+(?P<energy>\S+)",
+            self.keep_files[0],
+            "energy",
+            float,
+            item=-1,
+        )
+
 
 @rfm.simple_test
 class LAMMPSEthanolCPU(LAMMPSBaseEthanol):
     """ReFrame LAMMPS Ethanol test for performance checks"""
 
-    valid_systems = ["archer2:compute", "cirrus:compute"]
+    valid_systems = ["archer2:compute"]
     descr = LAMMPSBaseEthanol.descr + " -- CPU"
+    stream_binary = fixture(BuildLAMMPS, scope="environment")
 
-    reference["archer2:compute"]["performance"] = (16.800, -0.05, None, "ns/day")
-    reference["archer2-tds:compute"]["performance"] = (16.800, -0.05, None, "ns/day")
-    reference["cirrus:compute"]["performance"] = (4.8, -0.05, None, "ns/day")
+    reference["archer2:compute"]["performance"] = (11.250, -0.05, None, "ns/day")
+    reference["archer2-tds:compute"]["performance"] = (11.250, -0.05, None, "ns/day")
 
     @run_after("init")
     def setup_nnodes(self):
         """sets up number of tasks per node"""
         if self.current_system.name in ["archer2"]:
             self.num_tasks_per_node = 128
-        elif self.current_system.name in ["cirrus"]:
-            self.num_tasks_per_node = 36
+
+    @run_after("setup")
+    def set_executable(self):
+        """sets up executable"""
+        self.executable = os.path.join(self.stream_binary.build_system.builddir, "lmp")
 
     @run_before("run")
     def setup_resources(self):

tests/apps/lammps/exaalt.py

@@ -0,0 +1,97 @@
+"""ReFrame script for lammps dipole test"""
+
+import os
+
+import reframe as rfm
+import reframe.utility.sanity as sn
+
+from lammps_base import BuildLAMMPS, LAMMPSBase
+
+
+class LAMMPSBaseExaalt(LAMMPSBase):
+    """ReFrame LAMMPS Base class for Exaalt tests"""
+
+    valid_systems = ["archer2:compute"]
+    stream_binary = fixture(BuildLAMMPS, scope="environment")
+    num_cpus_per_task = 1
+    env_vars = {"OMP_NUM_THREADS": str(num_cpus_per_task)}
+
+    cores = variable(
+        dict,
+        value={
+            "archer2:compute": 128,
+        },
+    )
+
+    reference = {
+        "archer2:compute": {
+            "energy": (-8.7467248, -0.001, 0.001, "kJ/mol"),
+            "performance": (0.007, -0.1, None, "ns/day"),
+        },
+    }
+
+    @run_after("init")
+    def setup_nnodes(self):
+        """sets up number of nodes"""
+        if self.current_system.name in ["archer2"]:
+            self.num_tasks_per_node = 128
+
+    @run_after("setup")
+    def set_executable(self):
+        """sets up executable"""
+        self.executable = os.path.join(self.stream_binary.build_system.builddir, "lmp")
+
+    @run_before("run")
+    def setup_resources(self):
+        """sets up number of tasks"""
+        self.num_tasks = self.n_nodes * self.cores.get(self.current_partition.fullname, 1)
+
+    @performance_function("kJ/mol", perf_key="energy")
+    def extract_energy(self):
+        """Extract value of system energy for performance check"""
+        return sn.extractsingle(
+            r"^\s+100\s+\S+\s+\S+\s+\S+\s+(?P<energy>\S+)\s+\S+\s+$",
+            self.keep_files[0],
+            "energy",
+            float,
+            item=-1,
+        )
+
+
+@rfm.simple_test
+class LAMMPSExaaltSmall(LAMMPSBaseExaalt):
+    """ReFrame LAMMPS small test based on NERSC-10 Exaalt benchmark"""
+
+    descr = "Small performance test using NERSC-10 Exaalt LAMMPS benchmark reference run"
+    tags = {"applications", "performance"}
+    executable_opts = [
+        "-in in.snap.test",
+        "-var snapdir 2J8_W.SNAP",
+        "-var nx 256",
+        "-var ny 256",
+        "-var nz 256",
+        "-var nsteps 100",
+    ]
+
+    n_nodes = 16
+    time_limit = "30m"
+
+
+@rfm.simple_test
+class LAMMPSExaaltRef(LAMMPSBaseExaalt):
+    """ReFrame LAMMPS largescale test based on NERSC-10 Exaalt benchmark"""
+
+    descr = "Largescale performance test using NERSC-10 Exaalt LAMMPS benchmark reference run"
+    tags = {"largescale", "applications", "performance"}
+
+    executable_opts = [
+        "-in in.snap.test",
+        "-var snapdir 2J8_W.SNAP",
+        "-var nx 1024",
+        "-var ny 1024",
+        "-var nz 1024",
+        "-var nsteps 100",
+    ]
+
+    n_nodes = 1024
+    time_limit = "30m"

tests/apps/lammps/lammps_base.py

@@ -1,13 +1,56 @@
 """ReFrame base module for LAMMPS tests"""
 
+import os
+
 import reframe as rfm
 import reframe.utility.sanity as sn
 
 
+class BuildLAMMPS(rfm.CompileOnlyRegressionTest):
+    """Compile LAMMPS"""
+
+    build_system = "CMake"
+    modules = ["cpe", "cray-fftw", "cmake", "eigen"]
+    sourcesdir = "https://github.com/lammps/lammps.git"
+    sourcepath = "src"
+    prebuild_cmds = ["git checkout stable_29Aug2024_update2"]
+    local = True
+    build_locally = False
+
+    @run_before("compile")
+    def prepare_build(self):
+        """Prepare build"""
+        self.build_system.max_concurrency = 8
+        self.build_system.builddir = f"{self.stagedir}/lammps_build"
+        #  Equivalent to:
+        #  export LD_LIBRARY_PATH=$CRAY_LD_LIBRARY_PATH:$LD_LIBRARY_PATH
+        self.env_vars["LD_LIBRARY_PATH"] = os.getenv("CRAY_LD_LIBRARY_PATH") + ":" + os.getenv("LD_LIBRARY_PATH")
+        self.build_system.config_opts = [
+            f"-C {self.stagedir}/cmake/presets/most.cmake",
+            "-D BUILD_MPI=on",
+            "-D BUILD_SHARED_LIBS=yes",
+            "-D CMAKE_CXX_COMPILER=CC",
+            '-D CMAKE_CXX_FLAGS="-O2" ',
+            f"-D CMAKE_INSTALL_PREFIX={self.stagedir}/install",
+            "-D EIGEN3_INCLUDE_DIR=/work/y07/shared/libs/core/eigen/3.4.0/include",
+            "-D FFT=FFTW3",
+            "-D FFTW3_INCLUDE_DIR=${FFTW_INC}",
+            "-D FFTW3_LIBRARY=${FFTW_DIR}/libfftw3_mpi.so",
+            "-D LAMMPS_SIZES=bigbig",
+            f"{self.stagedir}/cmake",
+        ]
+
+    @sanity_function
+    def sanity_executable_exists(self):
+        """Check that the executable was created"""
+        build_dir = f"{self.stagedir}/lammps_build"
+        return sn.path_exists(os.path.join(build_dir, "lmp"))
+
+
 class LAMMPSBase(rfm.RunOnlyRegressionTest):
     """ReFrame base class for LAMMPS tests"""
 
-    valid_prog_environs = ["PrgEnv-gnu", "intel", "nvidia-mpi", "rocm-PrgEnv-cray"]
+    valid_prog_environs = ["PrgEnv-cray", "intel", "nvidia-mpi", "rocm-PrgEnv-cray"]
     executable = "lmp"
     extra_resources = {"qos": {"qos": "standard"}}
 
@@ -22,17 +65,6 @@ def assert_finished(self):
         """Sanity check that simulation finished successfully"""
         return sn.assert_found(r"Total wall time", self.keep_files[0])
 
-    @performance_function("kJ/mol", perf_key="energy")
-    def extract_energy(self):
-        """Extract value of system energy for performance check"""
-        return sn.extractsingle(
-            r"\s+11000\s+\S+\s+\S+\s+(?P<energy>\S+)",
-            self.keep_files[0],
-            "energy",
-            float,
-            item=-1,
-        )
-
     @performance_function("ns/day", perf_key="performance")
     def extract_perf(self):
         """Extract performance value to compare with reference value"""
@@ -41,4 +73,5 @@ def extract_perf(self):
             self.keep_files[0],
             "perf",
             float,
+            -1,
         )