OV - MD scalability Skylake GCC Ofast 2-52 threads runs, naive compute_forces() with code opts and alignment

Run run_2_threads	Number processes: 1Number nodes: 1Run Command: <executable>MPI Command: Dataset: Run Directory: /home/fmusial/MD_BenchmarksOMP_PROC_BIND: closeOMP_NUM_THREADS: 2OMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active
Run run_4_threads	Number processes: 1Number nodes: 1Run Command: <executable>MPI Command: Dataset: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 4OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active
Run run_8_threads	Number processes: 1Number nodes: 1Run Command: <executable>MPI Command: Dataset: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 8OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active
Run run_16_threads	Number processes: 1Number nodes: 1Run Command: <executable>MPI Command: Dataset: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 16OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active
Run run_26_threads	Number processes: 1Number nodes: 1Run Command: <executable>MPI Command: Dataset: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 26OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active
Run run_52_threads	Number processes: 1Number nodes: 1Run Command: <executable>MPI Command: Dataset: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 52OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

Loop id	Source Location	Source Function	Level	Max Thread Time / Walltime run_2_threads (%)	Max Thread Time / Walltime run_4_threads (%)	Max Thread Time / Walltime run_8_threads (%)	Max Thread Time / Walltime run_16_threads (%)	Max Thread Time / Walltime run_26_threads (%)	Max Thread Time / Walltime run_52_threads (%)	Exclusive Coverage run_2_threads (%)	Exclusive Coverage run_4_threads (%)	Exclusive Coverage run_8_threads (%)	Exclusive Coverage run_16_threads (%)	Exclusive Coverage run_26_threads (%)	Exclusive Coverage run_52_threads (%)	Inclusive Coverage run_2_threads (%)	Inclusive Coverage run_4_threads (%)	Inclusive Coverage run_8_threads (%)	Inclusive Coverage run_16_threads (%)	Inclusive Coverage run_26_threads (%)	Inclusive Coverage run_52_threads (%)	Max Exclusive Time Over Threads run_2_threads (s)	Max Exclusive Time Over Threads run_4_threads (s)	Max Exclusive Time Over Threads run_8_threads (s)	Max Exclusive Time Over Threads run_16_threads (s)	Max Exclusive Time Over Threads run_26_threads (s)	Max Exclusive Time Over Threads run_52_threads (s)	Max Inclusive Time Over Threads run_2_threads (s)	Max Inclusive Time Over Threads run_4_threads (s)	Max Inclusive Time Over Threads run_8_threads (s)	Max Inclusive Time Over Threads run_16_threads (s)	Max Inclusive Time Over Threads run_26_threads (s)	Max Inclusive Time Over Threads run_52_threads (s)	Exclusive Time w.r.t. Wall Time run_2_threads (s)	Exclusive Time w.r.t. Wall Time run_4_threads (s)	Exclusive Time w.r.t. Wall Time run_8_threads (s)	Exclusive Time w.r.t. Wall Time run_16_threads (s)	Exclusive Time w.r.t. Wall Time run_26_threads (s)	Exclusive Time w.r.t. Wall Time run_52_threads (s)	Inclusive Time w.r.t. Wall Time run_2_threads (s)	Inclusive Time w.r.t. Wall Time run_4_threads (s)	Inclusive Time w.r.t. Wall Time run_8_threads (s)	Inclusive Time w.r.t. Wall Time run_16_threads (s)	Inclusive Time w.r.t. Wall Time run_26_threads (s)	Inclusive Time w.r.t. Wall Time run_52_threads (s)	Nb Threads run_2_threads	Nb Threads run_4_threads	Nb Threads run_8_threads	Nb Threads run_16_threads	Nb Threads run_26_threads	Nb Threads run_52_threads	Vectorization Ratio (%)	Vector Length Use (%)	Speedup If No Scalar Integer	Speedup If FP Vectorized	Speedup If Fully Vectorized	Speedup If Perfect Load Balancing run_2_threads	Speedup If Perfect Load Balancing run_4_threads	Speedup If Perfect Load Balancing run_8_threads	Speedup If Perfect Load Balancing run_16_threads	Speedup If Perfect Load Balancing run_26_threads	Speedup If Perfect Load Balancing run_52_threads	Stride 0	Stride 1	Stride n	Stride Unknown	Stride Indirect	Array Access Efficiency	(run_2_threads) Efficiency	(run_4_threads) Efficiency	(run_4_threads) Potential Speed-Up (%)	(run_8_threads) Efficiency	(run_8_threads) Potential Speed-Up (%)	(run_16_threads) Efficiency	(run_16_threads) Potential Speed-Up (%)	(run_26_threads) Efficiency	(run_26_threads) Potential Speed-Up (%)	(run_52_threads) Efficiency	(run_52_threads) Potential Speed-Up (%)
26	md-gcc-Ofast - simulation.cpp:263-325 [...]	computeForcesNaive(Particles&) [clone ._omp_fn.0]	InBetween	69.55	72.28	72.83	72.62	71.80	69.36	46.39	41.30	38.82	37.47	36.59	34.98	46.39	41.30	38.82	37.47	36.59	34.98	2362.86	1378.91	738.89	381.64	237.79	120.40	2362.87	1378.91	738.89	381.64	237.79	120.40	1575.38	787.78	393.80	196.85	121.16	60.69	1575.39	787.79	393.80	196.85	121.16	60.69	2	4	8	16	26	52	37.04	17.13	1.18	2.26	6.71	1.5	1.75	1.88	1.94	1.96	1.98	NA	NA	NA	NA	NA	0.00	1	1	0	1	-0	1	0	1	0	1	0.06
17	md-gcc-Ofast - simulation.cpp:179-199 [...]	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	10.30	9.42	9.22	9.23	9.48	9.33	10.24	9.27	8.83	8.46	8.28	7.92	10.24	9.27	8.83	8.46	8.28	7.92	349.94	179.67	93.53	48.49	31.38	16.20	349.94	179.67	93.53	48.49	31.38	16.20	347.91	176.76	89.56	44.43	27.42	13.73	347.91	176.76	89.56	44.43	27.42	13.73	2	4	8	16	26	52	41.67	17.71	1.14	2.37	6.55	1.01	1.02	1.04	1.09	1.14	1.18	NA	NA	NA	NA	NA	0.00	1	0.98	0.15	0.97	0.25	0.98	0.18	0.98	0.2	0.97	0.2
23	md-gcc-Ofast - stl_vector.h:1264-1264 [...]	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	InBetween	6.66	5.96	5.73	5.73	5.86	6.00	6.62	5.90	5.58	5.52	5.41	5.42	18.83	16.92	16.19	15.88	15.78	16.55	226.15	113.77	58.08	30.10	19.42	10.42	640.25	324.92	168.18	87.35	55.94	31.38	224.72	112.58	56.60	29.00	17.92	9.40	639.58	322.80	164.20	83.46	52.25	28.72	2	4	8	16	26	52	0	12.5	1.13	2.25	2.25	1.01	1.01	1.03	1.04	1.08	1.11	NA	NA	NA	NA	NA	0.00	1	1	0.01	0.99	0.04	0.97	0.17	0.96	0.19	0.92	0.43
22	md-gcc-Ofast - simulation.cpp:236-236	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	2.98	2.72	2.66	2.74	2.81	2.96	2.98	2.71	2.63	2.60	2.65	2.71	2.98	2.71	2.63	2.60	2.65	2.71	101.08	51.95	27.04	14.41	9.30	5.14	101.08	51.95	27.04	14.41	9.30	5.14	101.07	51.67	26.71	13.64	8.76	4.71	101.07	51.67	26.71	13.64	8.76	4.71	2	4	8	16	26	52	0	12.5	3	8	8	1	1.01	1.01	1.06	1.06	1.09	1	0	0	0	0	100.00	1	0.98	0.06	0.95	0.14	0.93	0.19	0.89	0.3	0.83	0.47
19	md-gcc-Ofast - simulation.cpp:223-223	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	2.89	2.60	2.47	2.47	2.48	2.53	2.89	2.58	2.43	2.39	2.35	2.31	2.89	2.58	2.43	2.39	2.35	2.31	98.22	49.60	25.08	12.99	8.21	4.39	98.22	49.60	25.08	12.99	8.21	4.39	98.16	49.14	24.63	12.54	7.77	4.01	98.16	49.14	24.63	12.54	7.77	4.01	2	4	8	16	26	52	0	12.5	3	8	8	1	1.01	1.02	1.04	1.06	1.1	1	0	0	0	0	100.00	1	1	0	1	0.01	0.98	0.05	0.97	0.07	0.94	0.13
20	md-gcc-Ofast - simulation.cpp:227-227	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	2.87	2.57	2.51	2.50	2.47	2.55	2.87	2.56	2.43	2.36	2.33	2.23	2.87	2.56	2.43	2.36	2.33	2.23	97.44	49.07	25.46	13.15	8.16	4.42	97.44	49.07	25.46	13.15	8.16	4.42	97.41	48.79	24.64	12.40	7.70	3.87	97.41	48.79	24.64	12.40	7.70	3.87	2	4	8	16	26	52	0	12.5	3	8	8	1	1.01	1.03	1.06	1.06	1.14	1	0	0	0	0	100.00	1	1	0	0.99	0.03	0.98	0.04	0.97	0.06	0.97	0.07
18	md-gcc-Ofast - simulation.cpp:219-219	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	1.86	1.71	1.73	1.70	1.79	2.06	1.86	1.70	1.67	1.56	1.62	1.84	1.86	1.70	1.67	1.56	1.62	1.84	63.22	32.72	17.51	8.92	5.94	3.58	63.22	32.72	17.51	8.92	5.94	3.58	63.04	32.39	16.93	8.21	5.36	3.19	63.04	32.39	16.93	8.21	5.36	3.19	2	4	8	16	26	52	0	12.5	3	8	8	1	1.01	1.03	1.09	1.11	1.12	1	0	0	0	0	100.00	1	0.97	0.05	0.93	0.12	0.96	0.06	0.9	0.16	0.76	0.44
21	md-gcc-Ofast - simulation.cpp:232-232	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	1.64	1.51	1.50	1.53	1.54	2.36	1.62	1.48	1.45	1.46	1.43	2.05	1.62	1.48	1.45	1.46	1.43	2.05	55.70	28.72	15.20	8.06	5.11	4.10	55.70	28.72	15.20	8.06	5.11	4.10	55.19	28.23	14.70	7.65	4.74	3.55	55.19	28.23	14.70	7.65	4.74	3.55	2	4	8	16	26	52	0	12.5	3	8	8	1.01	1.02	1.03	1.05	1.08	1.16	1	0	0	0	0	100.00	1	0.98	0.03	0.94	0.09	0.9	0.14	0.9	0.15	0.6	0.82
12	md-gcc-Ofast - simulation.cpp:176-209 [...]	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	0.49	0.47	0.48	0.49	0.47	0.45	0.48	0.46	0.45	0.45	0.42	0.38	0.48	0.46	0.45	0.45	0.42	0.38	16.53	9.05	4.88	2.55	1.56	0.78	16.53	9.05	4.88	2.55	1.56	0.78	16.42	8.82	4.61	2.37	1.38	0.66	16.42	8.82	4.61	2.37	1.38	0.66	2	4	8	16	26	52	0	11.98	1.44	1	11.37	1.01	1.03	1.06	1.08	1.13	1.17	NA	NA	NA	NA	NA	0.00	1	0.93	0.03	0.89	0.05	0.87	0.06	0.91	0.04	0.95	0.02
13	md-gcc-Ofast - simulation.cpp:145-190 [...]	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	0.14	0.13	0.13	0.12	0.13	0.15	0.14	0.12	0.12	0.11	0.11	0.11	0.14	0.12	0.12	0.11	0.11	0.11	4.71	2.43	1.33	0.65	0.44	0.26	4.71	2.43	1.33	0.65	0.44	0.26	4.62	2.36	1.18	0.58	0.37	0.18	4.62	2.36	1.18	0.58	0.37	0.18	2	4	8	16	26	52	22.22	16.32	31.68	1	2.1	1.02	1.03	1.13	1.14	1.2	1.41	NA	NA	NA	NA	NA	0.00	1	0.98	0	0.98	0	1	-0	0.97	0	0.96	0
36	md-gcc-Ofast - simulation.cpp:350-350	velocityVerlet(Particles&, CellList&, int, int) [clone ._omp_fn.0]	Innermost	0.13	0.12	0.11	0.12	0.12	0.14	0.13	0.11	0.10	0.10	0.10	0.10	0.13	0.11	0.10	0.10	0.10	0.10	4.30	2.22	1.11	0.61	0.39	0.24	4.30	2.22	1.11	0.61	0.39	0.24	4.26	2.14	1.02	0.53	0.32	0.17	4.26	2.14	1.02	0.53	0.32	0.17	2	4	8	16	26	52	NA	NA	NA	NA	NA	1.01	1.04	1.08	1.14	1.21	1.44	NA	NA	NA	NA	NA	0.00	1	0.99	0	1.04	-0	1.01	-0	1.03	-0	0.98	0
38	md-gcc-Ofast - simulation.cpp:352-352	velocityVerlet(Particles&, CellList&, int, int) [clone ._omp_fn.0]	Innermost	0.09	0.08	0.08	0.08	0.09	0.10	0.09	0.08	0.07	0.07	0.07	0.07	0.09	0.08	0.07	0.07	0.07	0.07	3.05	1.52	0.84	0.41	0.28	0.17	3.05	1.52	0.84	0.41	0.28	0.17	3.03	1.45	0.74	0.36	0.22	0.11	3.03	1.45	0.74	0.36	0.22	0.11	2	4	8	16	26	52	NA	NA	NA	NA	NA	1	1.05	1.14	1.13	1.3	1.48	NA	NA	NA	NA	NA	0.00	1	1.04	-0	1.03	-0	1.04	-0	1.06	-0	1.02	-0
14	md-gcc-Ofast - simulation.cpp:140-240 [...]	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Outermost	0.09	0.08	0.07	0.09	0.09	0.10	0.08	0.07	0.07	0.07	0.06	0.06	29.80	26.86	25.67	24.99	24.67	25.03	2.90	1.47	0.71	0.47	0.30	0.16	1014.68	517.35	268.79	139.37	89.50	48.66	2.84	1.34	0.66	0.37	0.20	0.10	1012.18	512.48	260.42	131.31	81.68	43.43	2	4	8	16	26	52	100	25	1	1	4	1.02	1.1	1.08	1.28	1.48	1.6	NA	NA	NA	NA	NA	0.00	1	1.06	-0	1.07	-0	0.97	0	1.07	-0	1.06	-0
39	md-gcc-Ofast - simulation.cpp:340-352	velocityVerlet(Particles&, CellList&, int, int) [clone ._omp_fn.0]	Outermost	0.08	0.08	0.09	0.09	0.10	0.13	0.08	0.08	0.08	0.08	0.08	0.10	0.34	0.31	0.29	0.28	0.28	0.29	2.81	1.58	0.94	0.46	0.34	0.23	11.71	5.96	3.06	1.54	0.96	0.59	2.80	1.46	0.81	0.41	0.26	0.17	11.67	5.88	2.96	1.48	0.91	0.51	2	4	8	16	26	52	0	12.5	1.33	1.28	8	1.01	1.08	1.17	1.13	1.31	1.37	NA	NA	NA	NA	NA	0.00	1	0.96	0	0.87	0.01	0.86	0.01	0.84	0.01	0.64	0.03
37	md-gcc-Ofast - simulation.cpp:351-351	velocityVerlet(Particles&, CellList&, int, int) [clone ._omp_fn.0]	Innermost	0.05	0.05	0.04	0.05	0.06	0.07	0.05	0.04	0.04	0.03	0.04	0.04	0.05	0.04	0.04	0.03	0.04	0.04	1.62	0.94	0.44	0.25	0.19	0.12	1.62	0.94	0.44	0.25	0.19	0.12	1.58	0.83	0.39	0.18	0.12	0.06	1.58	0.83	0.39	0.18	0.12	0.06	2	4	8	16	26	52	NA	NA	NA	NA	NA	1.02	1.14	1.13	1.37	1.58	1.88	NA	NA	NA	NA	NA	0.00	1	0.95	0	1	-0	1.08	-0	1.04	-0	0.99	0
35	md-gcc-Ofast - simulation.cpp:369-371	velocityVerlet(Particles&, CellList&, int, int) [clone ._omp_fn.1]	Single	0.03	0.03	0.04	0.06	0.09	0.14	0.03	0.03	0.03	0.05	0.07	0.10	0.03	0.03	0.03	0.05	0.07	0.10	1.00	0.51	0.41	0.32	0.28	0.24	1.00	0.51	0.41	0.32	0.28	0.24	0.94	0.49	0.35	0.26	0.23	0.18	0.94	0.49	0.35	0.26	0.23	0.18	2	4	8	16	26	52	100	50	1	1.17	2	1.06	1.06	1.18	1.21	1.22	1.36	0	6	0	0	0	100.00	1	0.96	0	0.67	0.01	0.45	0.03	0.31	0.05	0.2	0.08
31	md-gcc-Ofast - stl_vector.h:1264-1264 [...]	computeForcesNaive(Particles&) [clone ._omp_fn.0]	InBetween	0.04	0.04	0.05	0.07	0.05	0.07	0.03	0.02	0.02	0.02	0.02	0.03	46.46	41.36	38.89	37.54	36.66	35.08	1.30	0.78	0.50	0.35	0.18	0.13	2366.61	1381.20	740.19	382.44	238.35	120.67	0.89	0.48	0.25	0.13	0.08	0.06	1577.94	789.11	394.51	197.22	121.38	60.86	2	4	8	16	25	49	0	12.5	1.18	2.35	2.35	1.46	1.65	2.02	2.63	2.15	2.2	NA	NA	NA	NA	NA	0.00	1	0.94	0	0.9	0	0.85	0	0.85	0	0.62	0.01
16	md-gcc-Ofast - stl_vector.h:1119-1283 [...]	computeForces(Particles&, CellList const&) [clone ._omp_fn.0]	Innermost	0.03	0.02	0.03	0.03	0.03	0.03	0.02	0.02	0.02	0.02	0.02	0.02	0.02	0.02	0.02	0.02	0.02	0.02	0.86	0.43	0.27	0.14	0.10	0.05	0.86	0.43	0.27	0.14	0.10	0.05	0.77	0.38	0.19	0.10	0.07	0.03	0.77	0.38	0.19	0.10	0.07	0.03	2	4	8	16	26	52	0	9.38	3.83	1	13.71	1.11	1.11	1.4	1.41	1.52	1.86	NA	NA	NA	NA	NA	0.00	1	1.01	-0	1	-0	0.94	0	0.91	0	1.1	-0
27	md-gcc-Ofast - simulation.cpp:304-304	computeForcesNaive(Particles&) [clone ._omp_fn.0]	Innermost	0.02	0.02	0.03	0.03	0.03	0.05	0.02	0.02	0.02	0.01	0.01	0.02	0.02	0.02	0.02	0.01	0.01	0.02	0.82	0.46	0.29	0.17	0.11	0.09	0.82	0.46	0.29	0.17	0.11	0.09	0.57	0.29	0.15	0.07	0.04	0.04	0.57	0.29	0.15	0.07	0.04	0.04	2	4	8	15	23	50	0	12.5	3	8	8	1.44	1.62	1.93	2.2	2.12	2.13	1	0	0	0	0	100.00	1	0.99	0	0.93	0	0.98	0	1	0	0.54	0.01
5	md-gcc-Ofast - simulation.cpp:114-125 [...]	assignParticlesToCells(Particles const&, CellList&) [clone ._omp_fn.4]	Single	0.01	0.01	0.02	0.02	0.03	0.06	0.01	0.01	0.02	0.02	0.02	0.04	0.01	0.01	0.02	0.02	0.02	0.04	0.42	0.26	0.19	0.12	0.10	0.10	0.42	0.26	0.19	0.12	0.10	0.10	0.41	0.26	0.17	0.09	0.07	0.08	0.41	0.26	0.17	0.09	0.07	0.08	2	4	8	16	26	52	0	8.75	2.39	2.42	13.82	1.03	1.04	1.1	1.36	1.54	1.29	1	3	0	1	2	64.29	1	0.8	0	0.61	0.01	0.55	0.01	0.46	0.01	0.2	0.04
28	md-gcc-Ofast - simulation.cpp:308-308	computeForcesNaive(Particles&) [clone ._omp_fn.0]	Innermost	0.01	0.02	0.02	0.02	0.02	0.03	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.47	0.30	0.17	0.11	0.07	0.05	0.47	0.30	0.17	0.11	0.07	0.05	0.31	0.16	0.09	0.04	0.02	0.01	0.31	0.16	0.09	0.04	0.02	0.01	2	4	8	15	22	41	0	12.5	3	8	8	1.56	1.85	1.84	2.41	2.44	2.46	1	0	0	0	0	100.00	1	0.94	0	0.82	0	0.89	0	0.97	0	0.81	0
30	md-gcc-Ofast - simulation.cpp:317-317	computeForcesNaive(Particles&) [clone ._omp_fn.0]	Innermost	0.01	0.01	0.02	0.02	0.02	0.04	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.39	0.25	0.17	0.10	0.08	0.06	0.39	0.25	0.17	0.10	0.08	0.06	0.27	0.12	0.09	0.04	0.03	0.03	0.27	0.12	0.09	0.04	0.03	0.03	2	4	7	16	23	46	0	12.5	3	8	8	1.44	2.13	1.63	2.45	2.65	2.28	1	0	0	0	0	100.00	1	1.16	-0	0.71	0	0.86	0	0.82	0	0.41	0.01
29	md-gcc-Ofast - simulation.cpp:312-312	computeForcesNaive(Particles&) [clone ._omp_fn.0]	Innermost	0.01	0.01	0.01	0.02	0.02	0.02	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.37	0.26	0.13	0.10	0.06	0.04	0.37	0.26	0.13	0.10	0.06	0.04	0.23	0.14	0.07	0.04	0.02	0.01	0.23	0.14	0.07	0.04	0.02	0.01	2	4	8	15	23	42	0	12.5	3	8	8	1.59	1.81	1.89	2.58	2.6	2.58	1	0	0	0	0	100.00	1	0.81	0	0.88	0	0.76	0	0.81	0	0.82	0

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