OV - Compare Index

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▶Compared Reports

r0: butadiene15k-ref/scala_ref
r1: butadiene15k/scala_new
r2: butadiene15k/scala_qmckl

Global Metrics

Metric		r0	r1	r2
Total Time (s)		91.22	42.29	33.35
Profiled Time (s)		90.56	41.70	32.76
Time in analyzed loops (%)		90.6	80.0	86.5
Time in analyzed innermost loops (%)		65.6	65.4	69.5
Time in user code (%)		96.4	88.6	90.0
Compilation Options Score (%)		66.7	100	100
Array Access Efficiency (%)		59.6	68.2	68.5

Potential Speedups
Perfect Flow Complexity		1.15	1.00	1.00
Perfect OpenMP + MPI + Pthread		1.00	1.00	1.01
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution		1.00	1.00	1.01
No Scalar Integer	Potential Speedup	1.21	1.22	1.16
No Scalar Integer	Nb Loops to get 80%	15	10	18
FP Vectorised	Potential Speedup	1.24	1.28	1.36
FP Vectorised	Nb Loops to get 80%	14	15	16
Fully Vectorised	Potential Speedup	4.92	2.64	2.93
Fully Vectorised	Nb Loops to get 80%	41	39	41
Only FP Arithmetic	Potential Speedup	2.11	1.63	1.69
Only FP Arithmetic	Nb Loops to get 80%	25	24	40

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Loop Based Profiles

Innermost / Single Loops

Inbetween Loops

Outermost Loops

Cumulated Coverage With All Loops

Innermost Loop Based Profiles

Coverage

Count

Application Categorization

Time

Coverage

Compilation Options

Source Object	Issue
▼vmc.mov1–
▼nonloc.f–
○	-x(target) or -ax(target) is missing.
▼jassav.f–
○	-x(target) or -ax(target) is missing.
▼force_analytic.f–
○	-x(target) or -ax(target) is missing.
▼optorb.f–
○	-x(target) or -ax(target) is missing.
▼verify_orbitals.f–
○	-x(target) or -ax(target) is missing.
▼optjas.f–
○	-x(target) or -ax(target) is missing.
▼slm.f–
○	-x(target) or -ax(target) is missing.
▼determinante.f–
○	-x(target) or -ax(target) is missing.
▼readps_gauss.f–
○	-x(target) or -ax(target) is missing.
▼prop_vmc.f–
○	-x(target) or -ax(target) is missing.
▼jastrow.f–
○	-x(target) or -ax(target) is missing.
▼determinante_psit.f–
○	-x(target) or -ax(target) is missing.
▼basis_fns_vgl.f–
○	-x(target) or -ax(target) is missing.
▼scale_dist.f–
○	-x(target) or -ax(target) is missing.
▼gammai.f–
○	-x(target) or -ax(target) is missing.
▼mmpol.f–
○	-x(target) or -ax(target) is missing.
▼determinant_psit.f–
○	-x(target) or -ax(target) is missing.
▼p2_defaults.f–
○	-x(target) or -ax(target) is missing.
▼write_orb_loc.f–
○	-x(target) or -ax(target) is missing.
▼rannyu.f–
○	-x(target) or -ax(target) is missing.
▼read_bas_num.f–
○	-x(target) or -ax(target) is missing.
▼orbitals.f–
○	-x(target) or -ax(target) is missing.
▼p2etc.f–
○	-x(target) or -ax(target) is missing.
▼pot_local.f–
○	-x(target) or -ax(target) is missing.
▼basis_fnse_vg.f–
○	-x(target) or -ax(target) is missing.
▼determinant.f–
○	-x(target) or -ax(target) is missing.
▼acuest_reduce.f–
○	-x(target) or -ax(target) is missing.
▼jastrow4e.f–
○	-x(target) or -ax(target) is missing.
▼optci.f–
○	-x(target) or -ax(target) is missing.
▼optx_orb_ci.f–
○	-x(target) or -ax(target) is missing.
▼multideterminante.f–
○	-x(target) or -ax(target) is missing.
▼multiply_slmi_mderiv.f–
○	-x(target) or -ax(target) is missing.
▼distances.f–
○	-x(target) or -ax(target) is missing.
▼properties.f–
○	-x(target) or -ax(target) is missing.
▼spline2.f–
○	-x(target) or -ax(target) is missing.
▼p2prog.f–
○	-x(target) or -ax(target) is missing.
▼bxmatrices.f–
○	-x(target) or -ax(target) is missing.
▼multideterminant.f–
○	-x(target) or -ax(target) is missing.
▼jastrowe.f–
○	-x(target) or -ax(target) is missing.
▼optwf_handle_wf.f–
○	-x(target) or -ax(target) is missing.
▼mmpol_vmc.f–
○	-x(target) or -ax(target) is missing.
▼matinv.f–
○	-x(target) or -ax(target) is missing.
▼hpsie.f–
○	-x(target) or -ax(target) is missing.
▼read_input.f–
○	-x(target) or -ax(target) is missing.
▼acuest.f–
○	-x(target) or -ax(target) is missing.
▼hpsi.f–
○	-x(target) or -ax(target) is missing.
▼splfit.f–
○	-x(target) or -ax(target) is missing.
▼detsav.f–
○	-x(target) or -ax(target) is missing.
▼rotqua.f–
○	-x(target) or -ax(target) is missing.
▼basis_fnse_v.f–
○	-x(target) or -ax(target) is missing.
▼optx_jas_orb.f–
○	-x(target) or -ax(target) is missing.
▼jastrow4.f–
○	-x(target) or -ax(target) is missing.
▼vmc.f–
○	-x(target) or -ax(target) is missing.
▼nonloc_pot.f–
○	-x(target) or -ax(target) is missing.
▼multiple_states.f–
○	-x(target) or -ax(target) is missing.
▼pcm.f–
○	-x(target) or -ax(target) is missing.
▼metrop_mov1_slat.f–
○	-x(target) or -ax(target) is missing.
▼optx_jas_ci.f–
○	-x(target) or -ax(target) is missing.
▼nonlpsi.f–
○	-x(target) or -ax(target) is missing.

Source Object	Issue
▼libqmckl.so.0.0.0–
▼qmckl_blas.c–
○
▼qmckl_context.c–
○
▼qmckl_error.c–
○
▼qmckl_point.c–
○
▼qmckl_ao.c–
○
▼qmckl_mo.c–
○
▼qmckl_memory.c–
○
▼vmc.mov1–
▼utils.F90–
○
▼pcm_vmc.f90–
○
▼optx_orb_ci.f90–
○
▼distances.f90–
○
▼jastrow4e.f90–
○
▼optci.f90–
○
▼m_deriv.f90–
○
▼m_mpi.f90–
○
▼jastrowe.f90–
○
▼acuest_reduce.f90–
○
▼force_analytic.f90–
○
▼nonlpsi.f90–
○
▼metrop_mov1_slat.f90–
○
▼pcm.f90–
○
▼orbitals.f90–
○
▼optx_jas_ci.f90–
○
▼determinant_psit.f90–
○
▼read_bas_num.f90–
○
▼properties.f90–
○
▼jastrow4.f90–
○
▼pot_local.f90–
○
▼scale_dist.f90–
○
▼multideterminant.f90–
○
▼readps_gauss.f90–
○
▼gammai.f90–
○
▼nonloc.f90–
○
▼detsav.f90–
○
▼jassav.f90–
○
▼determinante.f90–
○
▼mmpol_vmc.f90–
○
▼verify_orbitals.f90–
○
▼acuest.f90–
○
▼prop_vmc.f90–
○
▼random.f90–
○
▼multiply_slmi_mderiv.f90–
○
▼mc_configs.f90–
○
▼spline2.f90–
○
▼hpsie.f90–
○
▼optwf_handle_wf.f90–
○
▼nonloc_pot.f90–
○
▼vmc.f90–
○
▼new_parser_read_data.f90–
○
▼optorb.f90–
○
▼multiple_states.f90–
○
▼rotqua.f90–
○
▼fdf.F90–
○
▼parse.F90–
○
▼matinv.f90–
○
▼m_common.f90–
○
▼set_input_data.f90–
○
▼jastrow.f90–
○
▼determinant.f90–
○
▼optjas.f90–
○
▼determinante_psit.f90–
○
▼bxmatrices.f90–
○
▼multideterminante.f90–
○
▼optx_jas_orb.f90–
○
▼hpsi.f90–
○

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Experiment Summaries

	r0	r1	r2
Experiment Name
Application	/home/kcamus/comparative/champ/reference/champ-reference/bin/vmc.mov1	/home/kcamus/comparative/champ/champ_base/champ/bin/vmc.mov1	same as r1
Timestamp	2024-03-12 15:09:49	2024-03-12 16:06:22	2024-03-13 12:03:13
Experiment Type	MPI;	same as r0	same as r0
Machine	skylake	same as r0	same as r0
Architecture	x86_64	same as r0	same as r0
Micro Architecture	SKYLAKE	same as r0	same as r0
Model Name	Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz	same as r0	same as r0
Cache Size	36608 KB	same as r0	same as r0
Number of Cores	26	same as r0	same as r0
Maximal Frequency	2.1 GHz	same as r0	same as r0
OS Version	Linux 6.6.10-arch1-1 #1 SMP PREEMPT_DYNAMIC Fri, 05 Jan 2024 16:20:41 +0000	same as r0	same as r0
Architecture used during static analysis	x86_64	same as r0	same as r0
Micro Architecture used during static analysis	SKYLAKE	same as r0	same as r0
Compilation Options	vmc.mov1: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 -I/home/kcamus/intel/oneapi/mkl/2022.2.0/include -I/home/kcamus/comparative/champ/reference/champ-reference/src/include -I/home/kcamus/comparative/champ/reference/champ-reference/src/input -I/home/kcamus/intel/oneapi/mpi/2021.7.0//include -I/home/kcamus/intel/oneapi/mpi/2021.7.0/include -O2 -mcmodel=large -shared-intel -g -fno-omit-frame-pointer -dyncom=grid3d_data,orbital_num_spl,orbital_num_lag,orbital_num_spl2,grid3d_data -fixed -132 -c -o CMakeFiles/shared_objects.dir/multideterminant.f.o	vmc.mov1: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 -I/home/kcamus/comparative/champ/champ_base/champ/build/src/module -I/home/kcamus/comparative/champ/champ_base/champ/build/src/parser -I/home/kcamus/intel/oneapi/mpi/2021.7.0//include -I/home/kcamus/intel/oneapi/mpi/2021.7.0/include -DTARGET_ARCHITECTURE=\"avx512\" -DVECTORIZATION=\"avx512\" -axCORE-AVX512 -O2 -fPIC -implicitnone -finline -ip -align array64byte -fma -ftz -fno-omit-frame-pointer -g -fpp -mcmodel=small -shared-intel -dyncom=grid3d_data,orbital_num_spl,orbital_num_lag,orbital_num_spl2,grid3d_data -D_MPI_ -DCLUSTER -c -o CMakeFiles/shared_objects.dir/multideterminante.f90.o	libqmckl.so.0.0.0: Intel(R) C Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 -I. -I./include -I./src -I./include -I./src -I./include -I/home/kcamus/comparative/qmckl/qmckl_bench/buildicc/libqmckl/src/libqmckl/share/qmckl/test_data/ -I/home/kcamus/comparative/qmckl/qmckl_bench/buildicc/libtrexio/__install/include -DHAVE_CONFIG_H -DQMCKL_TEST_DIR=\"/home/kcamus/comparative/qmckl/qmckl_bench/buildicc/libqmckl/src/libqmckl/share/qmckl/test_data/\" -march=native -ip -Ofast -ftz -finline -fopenmp -mkl=sequential -g -fno-omit-frame-pointer -fopenmp -MT src/qmckl_mo.lo -MD -MP -MF src/.deps/qmckl_mo.Tpo -c -fPIC -DPIC -o src/.libs/qmckl_mo.o vmc.mov1: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.7.0 Build 20220726_000000 -I/home/kcamus/comparative/qmckl/qmckl_bench/buildicc/libtrexio/__install/include -I/home/kcamus/comparative/qmckl/qmckl_bench/buildicc/libqmckl/__install/include -I/home/kcamus/comparative/champ/champ_base/champ/build/src/module -I/home/kcamus/comparative/champ/champ_base/champ/build/src/parser -I/home/kcamus/intel/oneapi/mpi/2021.7.0//include -I/home/kcamus/intel/oneapi/mpi/2021.7.0/include -DQMCKL_FOUND=\"TRUE\" -DTARGET_ARCHITECTURE=\"avx512\" -DTREXIO_FOUND=\"TRUE\" -DVECTORIZATION=\"avx512\" -axCORE-AVX512 -O2 -fPIC -implicitnone -finline -ip -align array64byte -fma -ftz -fno-omit-frame-pointer -g -fpp -mcmodel=small -shared-intel -dyncom=grid3d_data,orbital_num_spl,orbital_num_lag,orbital_num_spl2,grid3d_data -D_MPI_ -DCLUSTER -ltrexio -c -o CMakeFiles/shared_objects.dir/multideterminant.f90.o
Number of processes observed	1	same as r0	same as r0
Number of threads observed	1	same as r0	same as r0
Frequency Driver	intel_cpufreq	same as r0	same as r0
Frequency Governor	schedutil	same as r0	same as r0
Huge Pages	always	same as r0	same as r0
Hyperthreading	off	same as r0	same as r0
Number of sockets	2	same as r0	same as r0
Number of cores per socket	26	same as r0	same as r0
MAQAO version	2.19.3	same as r0	same as r0
MAQAO build	f1f6f09ccf0cbb5c3b49d5afa1662a8c4d9418f4::20240311-180113	same as r0	501d6942458aae0c39c3431a332ea085eaab9f64::20240312-163039
Comments		same as r0	same as r0

Report Configuration

▶Compared Reports

Global Metrics

Cumulated Speedup If No Scalar Integer

Cumulated Speedup If FP Vectorized

Cumulated Speedup If Fully Vectorized

Cumulated Speedup If Only FP Arithmetic

Loop Based Profiles

Innermost / Single Loops

Inbetween Loops

Outermost Loops

Cumulated Coverage With All Loops

Innermost Loop Based Profiles

Coverage

Count

Application Categorization

Time

Coverage

Compilation Options

Path Count Profiles

Coverage

Count

Low Iteration Count Profiles

Coverage

Count

Experiment Summaries