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

Software Topology

▼Scalability - run_2_threads

Number processes: 1 Number nodes: 1 Run Command: <executable>MPI Command: Run Directory: /home/fmusial/MD_BenchmarksOMP_PROC_BIND: closeOMP_NUM_THREADS: 2OMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

ID	Observed Processes	Observed Threads	Time(s)	Elapsed Time (s)	Active Time (%)	Start (after process) (s)	End (before process) (s)	Maximum Time on the Same CPU (s)
►Node skylake+	1	2	3268.81
►Process 841840+		2	3268.81
○Thread 841840			3268.81	3271.87	99.91	0.00	0.00	3271.77
○Thread 841897			3232.53	3271.77	98.80	0.09	0.00	3271.76

▶Scalability - run_4_threads

Number processes: 1 Number nodes: 1 Run Command: <executable>MPI Command: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 4OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

ID	Observed Processes	Observed Threads	Time(s)	Elapsed Time (s)	Active Time (%)	Start (after process) (s)	End (before process) (s)	Maximum Time on the Same CPU (s)
►Node skylake+	1	4	1833.87
►Process 842073+		4	1833.87
○Thread 842073			1833.87	1835.68	99.90	0.00	0.00	1835.59
○Thread 842130			1822.34	1835.60	99.28	0.09	0.00	1835.58
○Thread 842131			1809.35	1835.60	98.57	0.09	0.00	1835.58
○Thread 842132			1795.97	1835.60	97.84	0.09	0.00	1835.59

▶Scalability - run_8_threads

Number processes: 1 Number nodes: 1 Run Command: <executable>MPI Command: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 8OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

ID	Observed Processes	Observed Threads	Time(s)	Elapsed Time (s)	Active Time (%)	Start (after process) (s)	End (before process) (s)	Maximum Time on the Same CPU (s)
►Node skylake+	1	8	974.30
►Process 842233+		8	974.30
○Thread 842233			974.30	975.46	99.88	0.00	0.00	975.37
○Thread 842290			971.79	975.38	99.63	0.08	0.00	975.37
○Thread 842291			968.34	975.38	99.28	0.08	0.00	975.37
○Thread 842292			964.78	975.38	98.91	0.08	0.00	975.37
○Thread 842293			962.69	975.38	98.70	0.08	0.00	975.37
○Thread 842294			958.58	975.38	98.28	0.08	0.00	975.37
○Thread 842295			964.84	975.38	98.92	0.08	0.00	975.37
○Thread 842296			951.92	975.38	97.60	0.08	0.00	975.37

▶Scalability - run_16_threads

Number processes: 1 Number nodes: 1 Run Command: <executable>MPI Command: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 16OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

ID	Observed Processes	Observed Threads	Time(s)	Elapsed Time (s)	Active Time (%)	Start (after process) (s)	End (before process) (s)	Maximum Time on the Same CPU (s)
►Node skylake+	1	16	504.89
►Process 842359+		16	504.89
○Thread 842359			504.89	505.48	99.88	0.00	0.00	505.37
○Thread 842416			504.27	505.39	99.78	0.09	0.00	505.37
○Thread 842417			503.19	505.39	99.57	0.09	0.00	505.38
○Thread 842418			502.54	505.39	99.44	0.09	0.00	505.38
○Thread 842419			501.81	505.39	99.29	0.09	0.00	505.37
○Thread 842420			500.76	505.39	99.08	0.09	0.00	505.38
○Thread 842421			500.17	505.39	98.97	0.09	0.00	505.37
○Thread 842422			499.02	505.39	98.74	0.09	0.00	505.37
○Thread 842423			498.15	505.39	98.57	0.09	0.00	505.38
○Thread 842424			497.98	505.38	98.53	0.09	0.00	505.38
○Thread 842425			497.60	505.38	98.46	0.09	0.00	505.38
○Thread 842426			497.77	505.38	98.49	0.09	0.00	505.38
○Thread 842427			494.88	505.38	97.92	0.09	0.00	505.38
○Thread 842428			494.98	505.38	97.94	0.09	0.00	505.38
○Thread 842429			492.47	505.38	97.44	0.09	0.00	505.38
○Thread 842430			494.62	505.38	97.87	0.09	0.00	505.38

▶Scalability - run_26_threads

Number processes: 1 Number nodes: 1 Run Command: <executable>MPI Command: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 26OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

ID	Observed Processes	Observed Threads	Time(s)	Elapsed Time (s)	Active Time (%)	Start (after process) (s)	End (before process) (s)	Maximum Time on the Same CPU (s)
►Node skylake+	1	26	318.33
►Process 842472+		26	318.33
○Thread 842472			318.30	319.15	99.73	0.00	0.00	319.03
○Thread 842531			318.33	319.05	99.77	0.10	0.00	319.04
○Thread 842532			318.16	319.05	99.72	0.10	0.00	319.03
○Thread 842533			317.76	319.05	99.59	0.10	0.00	319.04
○Thread 842534			317.89	319.05	99.64	0.10	0.00	319.04
○Thread 842535			317.39	319.05	99.48	0.10	0.00	319.03
○Thread 842536			317.35	319.05	99.47	0.10	0.00	319.04
○Thread 842537			316.44	319.05	99.18	0.10	0.00	319.04
○Thread 842538			317.04	319.05	99.37	0.10	0.00	319.04
○Thread 842539			316.82	319.05	99.30	0.10	0.00	319.04
○Thread 842540			315.23	319.05	98.80	0.10	0.00	319.04
○Thread 842541			315.36	319.05	98.84	0.10	0.00	319.04
○Thread 842542			315.43	319.05	98.87	0.10	0.00	319.04
○Thread 842543			314.48	319.05	98.57	0.10	0.00	319.03
○Thread 842544			314.51	319.05	98.58	0.10	0.00	319.04
○Thread 842545			314.80	319.05	98.67	0.10	0.00	319.04
○Thread 842546			314.41	319.05	98.55	0.10	0.00	319.03
○Thread 842547			313.62	319.05	98.30	0.10	0.00	319.04
○Thread 842548			313.29	319.05	98.19	0.11	0.00	319.04
○Thread 842549			311.88	319.05	97.75	0.11	0.00	319.04
○Thread 842550			311.20	319.04	97.54	0.11	0.00	319.04
○Thread 842551			312.02	319.04	97.80	0.11	0.00	319.04
○Thread 842552			311.01	319.04	97.48	0.11	0.00	319.04
○Thread 842553			310.58	319.04	97.35	0.11	0.00	319.04
○Thread 842554			310.72	319.04	97.39	0.11	0.00	319.04
○Thread 842555			309.76	319.04	97.09	0.11	0.00	319.04

▶Scalability - run_52_threads

Number processes: 1 Number nodes: 1 Run Command: <executable>MPI Command: Run Directory: /home/fmusial/MD_BenchmarksOMP_NUM_THREADS: 52OMP_PROC_BIND: closeOMP_SCHEDULE: staticOMP_PLACES: coresOMP_WAIT_POLICY: active

ID	Observed Processes	Observed Threads	Time(s)	Elapsed Time (s)	Active Time (%)	Start (after process) (s)	End (before process) (s)	Maximum Time on the Same CPU (s)
►Node skylake+	1	52	167.04
►Process 842593+		52	167.04
○Thread 842593			165.97	167.55	99.05	0.00	0.00	167.43
○Thread 842650			167.04	167.47	99.75	0.08	0.00	167.45
○Thread 842651			167.00	167.47	99.72	0.08	0.00	167.45
○Thread 842652			166.89	167.47	99.66	0.08	0.00	167.45
○Thread 842653			166.71	167.47	99.55	0.08	0.00	167.45
○Thread 842654			166.71	167.47	99.55	0.08	0.00	167.45
○Thread 842655			166.63	167.47	99.50	0.08	0.00	167.45
○Thread 842656			166.50	167.47	99.42	0.08	0.00	167.45
○Thread 842657			166.66	167.47	99.52	0.08	0.00	167.45
○Thread 842658			166.36	167.47	99.34	0.08	0.00	167.45
○Thread 842659			166.21	167.47	99.25	0.08	0.00	167.45
○Thread 842660			166.20	167.47	99.25	0.08	0.00	167.45
○Thread 842661			166.14	167.47	99.21	0.09	0.00	167.45
○Thread 842662			166.11	167.47	99.19	0.09	0.00	167.45
○Thread 842663			165.87	167.47	99.05	0.09	0.00	167.45
○Thread 842664			165.94	167.47	99.09	0.09	0.00	167.46
○Thread 842665			165.84	167.47	99.03	0.09	0.00	167.45
○Thread 842666			165.77	167.47	98.99	0.09	0.00	167.45
○Thread 842667			165.74	167.47	98.97	0.09	0.00	167.45
○Thread 842668			165.58	167.47	98.88	0.09	0.00	167.45
○Thread 842669			165.65	167.47	98.92	0.09	0.00	167.45
○Thread 842670			165.64	167.47	98.91	0.09	0.00	167.45
○Thread 842671			165.31	167.47	98.72	0.09	0.00	167.45
○Thread 842672			165.46	167.47	98.80	0.09	0.00	167.45
○Thread 842673			165.21	167.46	98.65	0.09	0.00	167.45
○Thread 842674			165.26	167.46	98.68	0.09	0.00	167.45
○Thread 842675			164.89	167.46	98.47	0.09	0.00	167.45
○Thread 842676			164.81	167.46	98.42	0.09	0.00	167.45
○Thread 842677			164.75	167.46	98.38	0.09	0.00	167.45
○Thread 842678			164.58	167.46	98.28	0.09	0.00	167.45
○Thread 842679			164.63	167.46	98.31	0.09	0.00	167.45
○Thread 842680			164.60	167.46	98.29	0.09	0.00	167.45
○Thread 842681			164.65	167.46	98.32	0.09	0.00	167.45
○Thread 842682			164.58	167.46	98.28	0.09	0.00	167.45
○Thread 842683			164.62	167.46	98.31	0.09	0.00	167.45
○Thread 842684			164.15	167.46	98.02	0.09	0.00	167.45
○Thread 842685			164.43	167.46	98.19	0.09	0.00	167.45
○Thread 842686			163.93	167.46	97.89	0.09	0.00	167.45
○Thread 842687			164.00	167.46	97.94	0.09	0.00	167.45
○Thread 842688			163.70	167.46	97.76	0.09	0.00	167.44
○Thread 842689			163.81	167.46	97.82	0.09	0.00	167.45
○Thread 842690			163.79	167.46	97.81	0.09	0.00	167.45
○Thread 842691			163.66	167.46	97.73	0.09	0.00	167.45
○Thread 842692			163.54	167.46	97.66	0.09	0.00	167.46
○Thread 842693			163.25	167.46	97.49	0.09	0.00	167.45
○Thread 842694			163.68	167.46	97.74	0.09	0.00	167.45
○Thread 842695			163.56	167.46	97.67	0.09	0.00	167.45
○Thread 842696			163.50	167.46	97.63	0.09	0.00	167.45
○Thread 842697			163.27	167.46	97.50	0.09	0.00	167.45
○Thread 842698			163.09	167.46	97.39	0.09	0.00	167.45
○Thread 842699			163.42	167.46	97.59	0.09	0.00	167.45
○Thread 842700			163.13	167.46	97.41	0.09	0.00	167.45