Add reframe exx_runonly test and write output to screen for reframe b…

…enchmarks

Add exx timers to perflog

benchmarks/reframe/exx_runonly.py

@@ -0,0 +1,124 @@
+# Import modules from reframe and excalibur-tests
+import reframe as rfm
+import reframe.utility.sanity as sn
+
+class ConquestBaseBenchmark(rfm.RunOnlyRegressionTest):
+
+    # Run configuration
+    ## Mandatory ReFrame setup
+    valid_systems = ['-gpu']
+    valid_prog_environs = ['default']
+
+    ## Executable
+    executable_opts = ['']
+
+    ## Scheduler options
+    time_limit = '30m'
+
+    conquest_base_dir = variable(str, value='foo')
+
+    @run_after('setup')
+    def setup_variables(self):
+        self.executable = f"{self.conquest_base_dir}/bin/Conquest"
+        self.num_cpus_per_task = self.num_cpus_per_task_param
+        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'Total run time was:.*', self.stdout)
+
+    @performance_function('s', perf_key='Runtime')
+    def extract_runtime_perf(self):
+        return sn.extractsingle(r'Total run time was:\s+(\S+)\s+seconds', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_setup_runtime')
+    def extract_exx_setup_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_setup   time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_fetch_runtime')
+    def extract_exx_fetch_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_fetch   time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_evalpao_runtime')
+    def extract_exx_evalpao_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_evalpao time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_poisson_runtime')
+    def extract_exx_poisson_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_poisson time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_accumul_runtime')
+    def extract_exx_accumul_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_accumul time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_allocat_runtime')
+    def extract_exx_allocat_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_allocat time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_dealloc_runtime')
+    def extract_exx_dealloc_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_dealloc time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_kernel_runtime')
+    def extract_exx_kernel_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_kernel  time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('s', perf_key='exx_exx_total_runtime')
+    def extract_exx_total_runtime_perf(self):
+        return sn.extractsingle(r'Time spent in exx_total   time:\s=\s+(\S+)\s+s', self.stdout, 1, float)
+
+    @performance_function('MB', perf_key='Memory')
+    def extract_memory_perf(self):
+        return sn.extractsingle(r'Max total mem use is\s+(\S+)\s+MB', self.stdout, 1, float)
+
+@rfm.simple_test
+class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0_4_SCF(ConquestBaseBenchmark):
+
+    tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF"}
+    num_tasks = 2
+    num_cpus_per_task_param = parameter([1,2,4,8])
+
+    @run_before('run')
+    def get_input(self):
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion .")
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord .")
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input .")
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion .")
+
+@rfm.simple_test
+class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark):
+
+    tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"}
+    num_tasks = 2
+    num_cpus_per_task_param = parameter([1,2,4,8])
+
+    @run_before('run')
+    def get_input(self):
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion .")
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord .")
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input .")
+        self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.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.conquest_base_dir}/benchmarks/water_64mols/Conquest_input .")
+#         self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H2O_coord.in .")
+#         self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H_SZ.ion .")
+#         self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H_SZP.ion .")
+#         self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/O_SZ.ion .")
+#         self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/O_SZP.ion .")

benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input

@@ -1,7 +1,10 @@
 IO.Title isolated C2H4 with PBE0
 IO.Coordinates Conquest_coord   
 IO.FractionalCoordinates T 
-IO.Iprint 1
+IO.Iprint 0
+IO.WriteOutToFile F
+IO.Iprint_exx 4
+IO.TimingOn T
 
 ## General Parameters
 General.NumberOfSpecies      2

benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input

@@ -2,6 +2,9 @@ IO.Title isolated C2H4 with PBE0
 IO.Coordinates Conquest_coord   
 IO.FractionalCoordinates T 
 IO.Iprint 0
+IO.WriteOutToFile F
+IO.Iprint_exx 4
+IO.TimingOn T
 
 ## General Parameters
 General.NumberOfSpecies      2

src/exx_kernel_default.f90

@@ -141,6 +141,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
     use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot
     use exx_types,   only: isf_order, ngrid
     !
+    use input_module, only: fdf_boolean
+    !
     !**<lat>** ISF Poisson solver Will be available in the forthcoming version 
     !use Poisson_Solver, only: createBeylkin
     !
@@ -212,24 +214,29 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level )
     !
     if ( iprint_exx > 3 ) then
        !
-       if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1  .and. (scheme == 1 .or. scheme == 2 ) )) then
-          call io_assign(unit_timers_write)
-          call get_file_name('exx_timers',numprocs,inode,file_exx_timers)
-          open(unit_timers_write,file=file_exx_timers)
-          !
-          call io_assign(unit_memory_write)
-          call get_file_name('exx_memory',numprocs,inode,file_exx_memory)
-          open(unit_memory_write,file=file_exx_memory)
-          !
-       else
-
-          !inquire(file=filename3, exist=exist)
-          !if ( exist ) then
-          open(unit_timers_write,file=file_exx_timers,status='old', position='append')
-          open(unit_memory_write,file=file_exx_memory,status='old', position='append')
-          !else
-          !   open(unit_timers_write,file=filename3,status='new')
-          !end if
+       if (fdf_boolean('IO.WriteOutToFile',.true.)) then
+          if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1  .and. (scheme == 1 .or. scheme == 2 ) )) then
+             call io_assign(unit_timers_write)
+             call get_file_name('exx_timers',numprocs,inode,file_exx_timers)
+             open(unit_timers_write,file=file_exx_timers)
+             !
+             call io_assign(unit_memory_write)
+             call get_file_name('exx_memory',numprocs,inode,file_exx_memory)
+             open(unit_memory_write,file=file_exx_memory)
+             !
+          else
+
+             !inquire(file=filename3, exist=exist)
+             !if ( exist ) then
+             open(unit_timers_write,file=file_exx_timers,status='old', position='append')
+             open(unit_memory_write,file=file_exx_memory,status='old', position='append')
+             !else
+             !   open(unit_timers_write,file=filename3,status='new')
+             !end if
+          end if
+       else 
+          unit_timers_write = 6
+          unit_memory_write = 6
        end if
        !
     end if