Add CONQUEST benchmarks

benchmarks/apps/conquest/README.md

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+[CONQUEST](http://www.order-n.org/)
+
+## Usage
+
+```bash
+reframe -c benchmarks/apps/conquest -r
+```

benchmarks/apps/conquest/conquest.py

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+# Import modules from reframe and excalibur-tests
+import reframe as rfm
+import reframe.utility.sanity as sn
+from benchmarks.modules.utils import SpackTest
+
+class ConquestBaseBenchmark(SpackTest):
+
+    # Run configuration
+    ## Mandatory ReFrame setup
+    valid_systems = ['*']
+    valid_prog_environs = ['default']
+
+    ## Executable
+    executable = 'Conquest'
+    executable_opts = ['']
+
+    ## Scheduler options
+    time_limit = '30m'
+
+    # Build configuration
+    spack_spec = 'conquest@develop +openmp'
+
+    @run_after('setup')
+    def setup_variables(self):
+        self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}'
+
+    @sanity_function
+    def validate_solution(self):
+        return sn.assert_found(r'This job was run on', self.stdout)
+
+    @performance_function('s', perf_key='Runtime')
+    def extract_copy_perf(self):
+        return sn.extractsingle(r'Total run time was:\s+(\S+)\s+seconds', self.stdout, 1, float)
+
+@rfm.simple_test
+class Si64(ConquestBaseBenchmark):
+
+    tags = {"silicon64"}
+    num_tasks = 8
+    num_cpus_per_task = 1
+
+    input_dir = "$(dirname $(which Conquest))/../benchmarks/K222_G200"
+
+    prerun_cmds.append(f"cp {input_dir}/coords.dat .")
+    prerun_cmds.append(f"cp {input_dir}/Conquest_input .")
+    prerun_cmds.append(f"cp {input_dir}/Si.ion .")
+
+@rfm.simple_test
+class Water64(ConquestBaseBenchmark):
+
+    tags = {"water64"}
+    num_tasks = 8
+    num_cpus_per_task = 4
+
+    input_dir = "$(dirname $(which Conquest))/../benchmarks/water_64mols"
+
+    prerun_cmds.append(f"cp {input_dir}/Conquest_input .")
+    prerun_cmds.append(f"cp {input_dir}/H20_coord.in .")
+    prerun_cmds.append(f"cp {input_dir}/H_SZ.ion .")
+    prerun_cmds.append(f"cp {input_dir}/H_SZP.ion .")
+    prerun_cmds.append(f"cp {input_dir}/O_SZ.ion .")
+    prerun_cmds.append(f"cp {input_dir}/O_SZP.ion .")
+
+@rfm.simple_test
+class SiWeakScaling(ConquestBaseBenchmark):
+
+    tags = {"si_weakscaling"}
+    num_threads = parameter([1,2,4,8])
+    num_cores = parameter([8,16,32,64,128,256,512,1024,2048,4096,8192,16384,32768])
+    #num_cores = parameter([8])
+    num_atoms_per_core = parameter([8])
+
+    @run_after('setup')
+    def setup_variables(self):
+
+        input_files = {
+            2**6: "si_222.xtl",
+            2**7: "si_422.xtl",
+            2**8: "si_442.xtl",
+            2**9:  "si_444.xtl",
+            2**10: "si_844.xtl",
+            2**11: "si_884.xtl",
+            2**12:"si_888.xtl",
+            2**13: "si_1688.xtl",
+            2**14: "si_16168.xtl",
+            2**15: "si_161616.xtl",
+            2**16: "si_321616.xtl",
+            2**17: "si_323216.xtl",
+            2**18: "si_323232.xtl"}
+        input_dir = "$(dirname $(which Conquest))/../benchmarks/matrix_multiply"
+
+        self.num_tasks = max(1, self.num_cores // self.num_threads)
+        self.num_cpus_per_task = self.num_threads
+        self.num_tasks_per_node = max(1, min(self.num_tasks, self.current_partition.processor.num_cpus // self.num_threads))
+        self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}'
+
+        self.prerun_cmds.append(f"cp {input_dir}/{input_files[self.num_cores*self.num_atoms_per_core]} ./coords.dat")
+        self.prerun_cmds.append(f"cp {input_dir}/Conquest_input .")
+        self.prerun_cmds.append(f"cp {input_dir}/Si.ion .")
+
+        self.time_limit = "2h"
+
+    # Performance tuning by passing system specific scheduler options
+    @run_before('run')
+    def set_cpu_binding(self):
+        if self.current_system.name == 'archer2':
+            self.job.launcher.options = ['--distribution=block:block --hint=nomultithread']

benchmarks/apps/conquest/conquest_runonly.py

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+# Import modules from reframe and excalibur-tests
+import reframe as rfm
+import reframe.utility.sanity as sn
+from benchmarks.modules.utils import SpackTest
+
+class ConquestBaseBenchmark(rfm.RunOnlyRegressionTest):
+
+    # Run configuration
+    ## Mandatory ReFrame setup
+    valid_systems = ['-gpu']
+    valid_prog_environs = ['default']
+
+    ## Executable
+    executable = 'Conquest'
+    executable_opts = ['']
+
+    ## Scheduler options
+    time_limit = '30m'
+
+    input_dir = variable(str, value='foo')
+
+    # Build configuration
+    # spack_spec = 'conquest@develop +openmp'
+
+    @run_after('setup')
+    def setup_variables(self):
+        self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}'
+
+        if self.current_partition.scheduler.registered_name == 'sge':
+            # `self.num_tasks` or `self.num_cpus_per_task` may be `None`, here
+            # we default to `1` if not set.
+            num_tasks = self.num_tasks or 1
+            num_cpus_per_task = self.num_cpus_per_task or 1
+            # Set the total number of CPUs to be requested for the SGE scheduler.
+            self.extra_resources['mpi'] = {'num_slots': num_tasks * num_cpus_per_task}
+
+    @sanity_function
+    def validate_solution(self):
+        return sn.assert_found(r'This job was run on', self.stdout)
+
+    @performance_function('s', perf_key='Runtime')
+    def extract_copy_perf(self):
+        return sn.extractsingle(r'Total run time was:\s+(\S+)\s+seconds', self.stdout, 1, float)
+
+@rfm.simple_test
+class Si64(ConquestBaseBenchmark):
+
+    tags = {"silicon64"}
+    num_tasks = 8
+    num_cpus_per_task = 1
+
+    @run_before('run')
+    def get_input(self):
+        self.prerun_cmds.append(f"cp {self.input_dir}/K222_G200/coords.dat .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/K222_G200/Conquest_input .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/K222_G200/Si.ion .")
+
+@rfm.simple_test
+class Water64(ConquestBaseBenchmark):
+
+    tags = {"water64"}
+    num_tasks = 8
+    num_cpus_per_task = 4
+
+    @run_before('run')
+    def get_input(self):
+        self.prerun_cmds.append(f"cp {self.input_dir}/water_64mols/Conquest_input .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/water_64mols/H2O_coord.in .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/water_64mols/H_SZ.ion .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/water_64mols/H_SZP.ion .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/water_64mols/O_SZ.ion .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/water_64mols/O_SZP.ion .")
+
+@rfm.simple_test
+class SiWeakScaling(ConquestBaseBenchmark):
+
+    tags = {"si_weakscaling"}
+    num_threads = parameter([1,2,4,8])
+    num_cores = parameter([8,16,32,64,128,256,512,1024,2048,4096,8192,16384,32768])
+    #num_cores = parameter([8])
+    num_atoms_per_core = parameter([8])
+
+    @run_after('setup')
+    def setup_variables(self):
+
+        input_files = {
+            2**6: "si_222.xtl",
+            2**7: "si_422.xtl",
+            2**8: "si_442.xtl",
+            2**9:  "si_444.xtl",
+            2**10: "si_844.xtl",
+            2**11: "si_884.xtl",
+            2**12:"si_888.xtl",
+            2**13: "si_1688.xtl",
+            2**14: "si_16168.xtl",
+            2**15: "si_161616.xtl",
+            2**16: "si_321616.xtl",
+            2**17: "si_323216.xtl",
+            2**18: "si_323232.xtl"}
+
+        self.num_tasks = max(1, self.num_cores // self.num_threads)
+        self.num_cpus_per_task = self.num_threads
+        self.num_tasks_per_node = max(1, min(self.num_tasks, self.current_partition.processor.num_cpus // self.num_threads))
+        self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}'
+
+        self.prerun_cmds.append(f"cp {self.input_dir}/matrix_multiply/{input_files[self.num_cores*self.num_atoms_per_core]} ./coords.dat")
+        self.prerun_cmds.append(f"cp {self.input_dir}/matrix_multiply/Conquest_input .")
+        self.prerun_cmds.append(f"cp {self.input_dir}/matrix_multiply/Si.ion .")
+
+        self.time_limit = "2h"
+
+    # Performance tuning by passing system specific scheduler options
+    @run_before('run')
+    def set_cpu_binding(self):
+        if self.current_system.name == 'archer2':
+            self.job.launcher.options = ['--distribution=block:block --hint=nomultithread']