OV - Compare Index

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▶Compared Reports

r0: 1x1
r1: 2x1
r2: 4x1
r3: 8x1
r4: 16x1
r5: 32x1
r6: 64x1
r7: 128x1
r8: 192x1

Global Metrics

Metric		r0	r1	r2	r3	r4	r5	r6	r7	r8
Total Time (s)		832.93	454.42	252.32	155.87	78.70	52.86	36.05	19.24	15.96
Profiled Time (s)		832.29	453.06	249.44	154.42	77.26	51.37	34.46	17.40	13.61
Time in analyzed loops (%)		91.5	89.3	88.0	85.4	76.7	57.6	52.7	45.8	40.0
Time in analyzed innermost loops (%)		77.1	75.8	75.5	73.2	65.7	49.6	45.9	38.5	33.5
Time in user code (%)		93.2	90.8	89.7	87.4	79.6	60.6	56.6	52.8	48.8
Compilation Options Score (%)		100	100	100	100	100	100	100	100	100
Array Access Efficiency (%)		48.1	49.0	49.1	49.2	49.1	48.7	48.1	50.5	50.3
Scalability - Gap		1.00	1.09	1.21	1.50	1.51	2.03	2.77	2.96	3.68

Potential Speedups
Perfect Flow Complexity		1.01	1.01	1.01	1.01	1.01	1.01	1.01	1.01	1.02
Perfect OpenMP + MPI + Pthread		1.00	1.02	1.02	1.04	1.11	1.08	1.11	1.14	1.17
Perfect OpenMP + MPI + Pthread + Perfect Load Distribution		1.00	1.02	1.04	1.05	1.14	1.47	1.54	1.50	1.51
No Scalar Integer	Potential Speedup	1.04	1.04	1.04	1.04	1.04	1.03	1.02	1.02	1.02
No Scalar Integer	Nb Loops to get 80%	6	10	11	11	12	11	11	12	12
FP Vectorised	Potential Speedup	1.05	1.05	1.04	1.05	1.04	1.03	1.02	1.03	1.03
FP Vectorised	Nb Loops to get 80%	10	11	12	12	13	12	11	11	11
Fully Vectorised	Potential Speedup	1.21	1.22	1.21	1.21	1.18	1.12	1.11	1.13	1.11
Fully Vectorised	Nb Loops to get 80%	22	28	29	29	30	28	26	25	27
Only FP Arithmetic	Potential Speedup	1.20	1.20	1.19	1.18	1.16	1.11	1.10	1.11	1.08
Only FP Arithmetic	Nb Loops to get 80%	18	23	25	26	26	23	23	24	26

Application Categorization

Time

0.00

100.00

200.00

300.00

400.00

500.00

600.00

700.00

800.00

900.00

1000.00

System

MPI

Math

OMP

String

Pthread

libgromacs_mpi.so.9.0.0

Memory

Others

0.00

100.00

200.00

300.00

400.00

500.00

600.00

700.00

800.00

900.00

1000.00

System

MPI

Math

OMP

String

Pthread

libgromacs_mpi.so.9.0.0

Memory

Others

Coverage

0.00

16.67

33.33

50.00

66.67

83.33

100.00

System

MPI

Math

OMP

String

Pthread

libgromacs_mpi.so.9.0.0

Memory

Others

0.00

16.67

33.33

50.00

66.67

83.33

100.00

System

MPI

Math

OMP

String

Pthread

libgromacs_mpi.so.9.0.0

Memory

Others

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Source Object	Issue
▼libgromacs_mpi.so.9.0.0–
▼fft5d.cpp–
○
▼threaded_force_buffer.cpp–
○
▼pme_pp.cpp–
○
▼pme_gather.cpp–
○
▼calcvir.cpp–
○
▼simd_prune_kernel.cpp–
○
▼partition.cpp–
○
▼reversetopology.cpp–
○
▼pairs.cpp–
○
▼pairlist.cpp–
○
▼update.cpp–
○
▼md_support.cpp–
○
▼pme.cpp–
○
▼mdatoms.cpp–
○
▼lincs.cpp–
○
▼pbc.cpp–
○
▼domdec.cpp–
○
▼pme_redistribute.cpp–
○
▼md.cpp–
○
▼domdec_specatomcomm.cpp–
○
▼atomdata.cpp–
○
▼localtopology.cpp–
○
▼pme_solve.cpp–
○
▼pme_spread.cpp–
○
▼calc_verletbuf.cpp–
○
▼simd_kernel.h–
○
▼bonded.cpp–
○
▼inmemoryserializer.cpp–
○
▼sim_util.cpp–
○
▼grid.cpp–
○
▼settle.cpp–
○
▼domdec_constraints.cpp–
○
▼pme_only.cpp–
○
▼constraintrange.cpp–
○
▼pme_grid.cpp–
○
▼[vdso]–
▼–
○	-g is missing for some functions (possibly ones added by the compiler), it is needed to have more accurate reports. Other recommended flags are: -O2/-O3, -march=(target)

Experiment Summaries

	r0	r1	r2	r3	r4	r5	r6	r7	r8
Experiment Name
Application	../../install_MPI_AMD_libm/bin/gmx_mpi	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Timestamp	2024-08-02 20:46:34	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Experiment Type	MPI;	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Machine	gmz11.benchmarkcenter.megware.com	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Architecture	x86_64	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Micro Architecture	ZEN_V4	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Model Name	AMD EPYC 9654 96-Core Processor	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Cache Size	1024 KB	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Number of Cores	96	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Maximal Frequency	3.707812 GHz	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
OS Version	Linux 5.14.0-427.18.1.el9_4.x86_64 #1 SMP PREEMPT_DYNAMIC Tue May 28 06:27:02 EDT 2024	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Architecture used during static analysis	x86_64	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Micro Architecture used during static analysis	ZEN_V4	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Compilation Options	+ [vdso]: N/A libgromacs_mpi.so.9.0.0: AMD clang version 16.0.3 (CLANG: AOCC_4.1.0-Build#270 2023_07_10) /cluster/comp/aocc/4.1.0/bin/clang-16 --driver-mode=g++ -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -I /home/eoseret/gromacs-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_MPI_AMD_libm/src/include -I /home/eoseret/gromacs-2024.2/src -I /home/eoseret/gromacs-2024.2/api/legacy/include -I /home/eoseret/gromacs-2024.2/build_MPI_AMD_libm/api/legacy/include -I /home/eoseret/gromacs-2024.2/src/gromacs/analysisdata/include -I /home/eoseret/gromacs-2024.2/src/gromacs/applied_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/commandline/include -I /home/eoseret/gromacs-2024.2/src/gromacs/compat/include -I /home/eoseret/gromacs-2024.2/src/gromacs/coordinateio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/correlationfunctions/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fft/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gpu_utils/include -I /home/eoseret/gromacs-2024.2/src/gromacs/math/include -I /home/eoseret/gromacs-2024.2/src/gromacs/timing/include -I /home/eoseret/gromacs-2024.2/src/gromacs/utility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/domdec/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pbcutil/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pulling/include -I /home/eoseret/gromacs-2024.2/src/gromacs/topology/include -I /home/eoseret/gromacs-2024.2/src/gromacs/energyanalysis/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fileio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/essentialdynamics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/ewald/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxana/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdtypes/include -I /home/eoseret/gromacs-2024.2/src/gromacs/hardware/include -I /home/eoseret/gromacs-2024.2/src/gromacs/imd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/linearalgebra/include -I /home/eoseret/gromacs-2024.2/src/gromacs/listed_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrun/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrunutility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdspan/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mimic/include -I /home/eoseret/gromacs-2024.2/src/gromacs/modularsimulator/include -I /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/include -I /home/eoseret/gromacs-2024.2/src/gromacs/onlinehelp/include -I /home/eoseret/gromacs-2024.2/src/gromacs/options/include -I /home/eoseret/gromacs-2024.2/src/gromacs/random/include -I /home/eoseret/gromacs-2024.2/src/gromacs/restraint/include -I /home/eoseret/gromacs-2024.2/src/gromacs/selection/include -I /home/eoseret/gromacs-2024.2/src/gromacs/simd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/statistics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/swap/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tables/include -I /home/eoseret/gromacs-2024.2/src/gromacs/taskassignment/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tools/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectory/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /home/eoseret/gromacs-2024.2/src/external/thread_mpi/include -isystem /home/eoseret/gromacs-2024.2/src/external -isystem /home/eoseret/gromacs-2024.2/src/external/tng_io/include -isystem /home/eoseret/gromacs-2024.2/build_MPI_AMD_libm/tng/include -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -isystem /home/eoseret/gromacs-2024.2/src/external/muparser/include -isystem /home/eoseret/gromacs-2024.2/src/external/lmfit -isystem /home/eoseret/gromacs-2024.2/src/external/colvars -g -fno-omit-frame-pointer -grecord-command-line -fveclib=AMDLIBM -O3 -D NDEBUG -std=c++17 -fPIC -march=skylake-avx512 -Wno-reserved-identifier -Wno-missing-field-initializers -Weverything -Wno-c++98-compat -Wno-c++98-compat-pedantic -Wno-source-uses-openmp -Wno-c++17-extensions -Wno-documentation-unknown-command -Wno-covered-switch-default -Wno-switch-enum -Wno-switch-default -Wno-extra-semi-stmt -Wno-weak-vtables -Wno-shadow -Wno-padded -Wno-reserved-id-macro -Wno-double-promotion -Wno-exit-time-destructors -Wno-global-constructors -Wno-documentation -Wno-format-nonliteral -Wno-used-but-marked-unused -Wno-float-equal -Wno-conditional-uninitialized -Wno-conversion -Wno-disabled-macro-expansion -Wno-unused-macros -Wno-unsafe-buffer-usage -Wno-cast-function-type-strict -fopenmp=libomp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/include	libgromacs_mpi.so.9.0.0: AMD clang version 16.0.3 (CLANG: AOCC_4.1.0-Build#270 2023_07_10) /cluster/comp/aocc/4.1.0/bin/clang-16 --driver-mode=g++ -D GMX_DOUBLE=0 -D HAVE_CONFIG_H -D TMPI_EXPORTS -D TMPI_USE_VISIBILITY -D USE_STD_INTTYPES_H -D libgromacs_EXPORTS -I /home/eoseret/gromacs-2024.2/src/include -I /home/eoseret/gromacs-2024.2/build_MPI_AMD_libm/src/include -I /home/eoseret/gromacs-2024.2/src -I /home/eoseret/gromacs-2024.2/api/legacy/include -I /home/eoseret/gromacs-2024.2/build_MPI_AMD_libm/api/legacy/include -I /home/eoseret/gromacs-2024.2/src/gromacs/analysisdata/include -I /home/eoseret/gromacs-2024.2/src/gromacs/applied_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/commandline/include -I /home/eoseret/gromacs-2024.2/src/gromacs/compat/include -I /home/eoseret/gromacs-2024.2/src/gromacs/coordinateio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/correlationfunctions/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fft/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gpu_utils/include -I /home/eoseret/gromacs-2024.2/src/gromacs/math/include -I /home/eoseret/gromacs-2024.2/src/gromacs/timing/include -I /home/eoseret/gromacs-2024.2/src/gromacs/utility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/domdec/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pbcutil/include -I /home/eoseret/gromacs-2024.2/src/gromacs/pulling/include -I /home/eoseret/gromacs-2024.2/src/gromacs/topology/include -I /home/eoseret/gromacs-2024.2/src/gromacs/energyanalysis/include -I /home/eoseret/gromacs-2024.2/src/gromacs/fileio/include -I /home/eoseret/gromacs-2024.2/src/gromacs/essentialdynamics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/ewald/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxana/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxlib/include -I /home/eoseret/gromacs-2024.2/src/gromacs/gmxpreprocess/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdtypes/include -I /home/eoseret/gromacs-2024.2/src/gromacs/hardware/include -I /home/eoseret/gromacs-2024.2/src/gromacs/imd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/linearalgebra/include -I /home/eoseret/gromacs-2024.2/src/gromacs/listed_forces/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrun/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdrunutility/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mdspan/include -I /home/eoseret/gromacs-2024.2/src/gromacs/mimic/include -I /home/eoseret/gromacs-2024.2/src/gromacs/modularsimulator/include -I /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/include -I /home/eoseret/gromacs-2024.2/src/gromacs/onlinehelp/include -I /home/eoseret/gromacs-2024.2/src/gromacs/options/include -I /home/eoseret/gromacs-2024.2/src/gromacs/random/include -I /home/eoseret/gromacs-2024.2/src/gromacs/restraint/include -I /home/eoseret/gromacs-2024.2/src/gromacs/selection/include -I /home/eoseret/gromacs-2024.2/src/gromacs/simd/include -I /home/eoseret/gromacs-2024.2/src/gromacs/statistics/include -I /home/eoseret/gromacs-2024.2/src/gromacs/swap/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tables/include -I /home/eoseret/gromacs-2024.2/src/gromacs/taskassignment/include -I /home/eoseret/gromacs-2024.2/src/gromacs/tools/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectory/include -I /home/eoseret/gromacs-2024.2/src/gromacs/trajectoryanalysis/include -isystem /home/eoseret/gromacs-2024.2/src/external/thread_mpi/include -isystem /home/eoseret/gromacs-2024.2/src/external -isystem /home/eoseret/gromacs-2024.2/src/external/tng_io/include -isystem /home/eoseret/gromacs-2024.2/build_MPI_AMD_libm/tng/include -isystem /cluster/intel/oneapi/2024.0.0/mkl/2024.0/include -isystem /home/eoseret/gromacs-2024.2/src/external/muparser/include -isystem /home/eoseret/gromacs-2024.2/src/external/lmfit -isystem /home/eoseret/gromacs-2024.2/src/external/colvars -g -fno-omit-frame-pointer -grecord-command-line -fveclib=AMDLIBM -O3 -D NDEBUG -std=c++17 -fPIC -march=skylake-avx512 -Wno-reserved-identifier -Wno-missing-field-initializers -Weverything -Wno-c++98-compat -Wno-c++98-compat-pedantic -Wno-source-uses-openmp -Wno-c++17-extensions -Wno-documentation-unknown-command -Wno-covered-switch-default -Wno-switch-enum -Wno-switch-default -Wno-extra-semi-stmt -Wno-weak-vtables -Wno-shadow -Wno-padded -Wno-reserved-id-macro -Wno-double-promotion -Wno-exit-time-destructors -Wno-global-constructors -Wno-documentation -Wno-format-nonliteral -Wno-used-but-marked-unused -Wno-float-equal -Wno-conditional-uninitialized -Wno-conversion -Wno-disabled-macro-expansion -Wno-unused-macros -Wno-unsafe-buffer-usage -Wno-cast-function-type-strict -fopenmp=libomp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /home/eoseret/gromacs-2024.2/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp -I /cluster/intel/oneapi/2024.0.0/mpi/2021.11/include	same as r1	same as r0	same as r1	same as r1	same as r1	same as r1	same as r1
Number of processes observed	1	2	4	8	16	32	64	128	192
Number of threads observed	1	2	4	8	16	32	64	128	192
Frequency Driver	acpi-cpufreq	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Frequency Governor	performance	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Huge Pages	always	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Hyperthreading	on	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Number of sockets	2	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Number of cores per socket	96	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
MAQAO version	2.20.7	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
MAQAO build	b5c28035168f9cf8f9fa5fd6efe26ed8c52734e3::20240731-202858	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0
Comments	GROMACS 2024.2 compiled with AOCC 4.1 running on two 96 cores AMD Zen 4 processors, using 1 to 192 MPI ranks (no OMP) [strong scaling]. Pinning is controlled by GROMACS.	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0	same as r0

Report Configuration

▶Compared Reports

Global Metrics

Scalability Speedup

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

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Cumulated Coverage With All Loops

Innermost Loop Based Profiles

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Low Iteration Count Profiles

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Experiment Summaries