OV - Compare Loops

Loops

▶fft5d.cpp: 853 - 13.05%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/fft5d.cpp: 853-855						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/fft5d.cpp: 853-855
26619	7.69	4.53	5.81	0	25	0	16378	7.93	4.59	7.21	0	25	0
26618	0.04	0.01	0.01	0	25	0	16377	0.12	0.02	0.02	0	25	0

▶kernel_outer.h: 431 - 11.07%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/array: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 63-76 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 83-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 118-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 131-146 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 157-157 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 165-165 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 171-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 212-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 279-286 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 423-427 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 447-461 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 431-431						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-71 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 230-230 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 280-284 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 77-77 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-74 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 431-431
1732	3.16	2.26	2.89	95.59	90.81	3303.95	612	1.03	0.68	1.07	84.2	86.21	8620.75
						605	6.1	4.53	7.11	80.72	83.18	7259.19

▶kernel_common.cpp: 56 - 8.63%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernel_common.cpp: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernel_common.cpp: 74-76 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 162-162
	2070	8.7	5.5	8.63	53.57	65.18	0

▶iterator_interface.hpp: 459 - 7.89%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-85 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 425-440 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1992-1997 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 459-459 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernel_common.cpp: 56-56						Loop Source Regions
23154	0.79	0.38	0.49	0	13	87.01
6783	9.1	5.76	7.39	0	21.88	0
23195	0.02	0	0.01	0	17.71	NA

▶atomdata.cpp: 1091 - 5.42%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1091-1091 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1190-1190						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1091-1093
6293	3.43	1.87	2.39	100	100	18.3	1937	3.05	1.59	2.5	100	100	19.38
						1936	1.3	0.34	0.53	100	100	18.9

▶kernel_outer.h: 452 - 4.37%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 63-76 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 83-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 118-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 131-146 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 157-157 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 165-165 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 171-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 212-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 279-286 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 423-423 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 447-461 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 452-452						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-71 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 230-230 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 280-284 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 325-326 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_lennardjones_functions.h: 161-161 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 77-77 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-74 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/nbnxm_simd.h: 145-145 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 452-452
1730	2.12	0.86	1.1	95.71	91.07	3196.23	610	0.84	0.29	0.45	87.33	88.91	8047.58
						603	4.6	1.8	2.82	82.47	84.7	7143.77

▶pme_spread.cpp: 639 - 2.6%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 639-641						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 639-641
26490	0.94	0.4	0.51	0	12.5	5.05	16262	1.63	0.67	1.05	0	12.5	4.08
26493	0.33	0.15	0.19	100	100	7.43	16264	0.9	0.34	0.54	100	100	8.58
26492	0.57	0.24	0.31	100	50	7.45

▶pme_gather.cpp: 156 - 2.41%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 700-700 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_gather.cpp: 156-158 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_gather.cpp: 164-169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 57-57 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 700-700 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_gather.cpp: 156-156 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 57-57 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64
26120	1.48	0.85	1.09	88.89	79.17	1053.22	16008	1.36	0.84	1.32	90.91	82.95	1199.23

▶atomdata.cpp: 226 - 1.81%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 226-236						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 226-233
6277	0.08	0.03	0.03	0	12.5	0	1871	1.5	0.66	1.03	0	12.5	0
6278	1.49	0.58	0.75	0	12.5	0

▶<unknown>: 0 - 1.76%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions							Loop Source Regions
6241	0	0	0	0	0	NA	16314	0.01	0	0	0	0	NA
8625	0.02	0	0	0	0	NA	15832	0	0	0	0	0	NA
8976	0	0	0	0	0	NA	16187	0.01	0	0	0	0	NA
26157	0.02	0	0	0	0	NA	14147	0.01	0	0	0	0	NA
6756	0.03	0	0	0	0	NA	4922	0.11	0	0	0	0	NA
7613	0	0	0	0	0	NA	2052	0.04	0	0	0	0	NA
7326	0	0	0	0	0	NA	4843	0.02	0	0	0	0	NA
25843	0.24	0	0	0	0	NA	14180	0.01	0	0	0	0	NA
26388	0.01	0	0	0	0	NA	3505	0.01	0	0	0	0	NA
1761	0.01	0	0	0	0	NA	4250	0.12	0	0	0	0	NA
8916	0.06	0	0	0	0	NA	15707	0.01	0	0	0	0	NA
8693	0.07	0	0	0	0	NA	14213	0.01	0	0	0	0	NA
7327	0.01	0	0	0	0	NA	14182	0.01	0	0	0	0	NA
8949	0.01	0	0	0	0	NA	16318	0.01	0	0	0	0	NA
23194	0.01	0	0	0	0	NA	5223	0.01	0	0	0	0	NA
8695	0.08	0	0	0	0	NA	4924	0	0	0	0	0	NA
23260	0	0	0	0	0	NA	13573	0.01	0	0	0	0	NA
8761	0.37	0	0	0	0	NA	4892	0	0	0	0	0	NA
27028	0	0	0	0	0	NA	14215	0.01	0	0	0	0	NA
23202	0	0	0	0	0	NA	4410	0.01	0	0	0	0	NA
8571	0.02	0	0	0	0	NA	3767	0	0	0	0	0	NA
922	0.01	0	0	0	0	NA	3514	0	0	0	0	0	NA
23171	0.01	0	0	0	0	NA	3506	0.01	0	0	0	0	NA
10012	0.11	0	0	0	0	NA	4252	0.03	0	0	0	0	NA
7330	0.01	0	0	0	0	NA	14217	0.01	0	0	0	0	NA
6629	0.01	0	0	0	0	NA	14186	0.01	0	0	0	0	NA
8573	0.02	0	0	0	0	NA	1900	0.27	0	0	0	0	NA
1762	0.01	0	0	0	0	NA	14724	0.01	0	0	0	0	NA
23175	0.12	0	0	0	0	NA	14499	0	0	0	0	0	NA
22260	0.46	0	0	0	0	NA	3507	0.01	0	0	0	0	NA
7299	0	0	0	0	0	NA	15810	0.01	0	0	0	0	NA
22326	0.01	0	0	0	0	NA	5081	0	0	0	0	0	NA
8639	0	0	0	0	0	NA	1991	0	0	0	0	0	NA
22392	0	0	0	0	0	NA	16190	0.01	0	0	0	0	NA
22264	0.01	0	0	0	0	NA	16326	0.01	0	0	0	0	NA
26185	0	0	0	0	0	NA	14175	0	0	0	0	0	NA
26627	0.01	0	0	0	0	NA	5075	0	0	0	0	0	NA
26189	0	0	0	0	0	NA	5154	0	0	0	0	0	NA
23156	0.11	0	0	0	0	NA	3580	0	0	0	0	0	NA
6186	0.03	0	0	0	0	NA	16327	0.01	0	0	0	0	NA
26193	0.01	0	0	0	0	NA	4111	0.01	0	0	0	0	NA
8325	0	0	0	0	0	NA	3508	0.01	0	0	0	0	NA
6602	0.32	0	0	0	0	NA	13614	0	0	0	0	0	NA
26391	0.01	0	0	0	0	NA	13652	0	0	0	0	0	NA
8647	0	0	0	0	0	NA	2040	0	0	0	0	0	NA
26457	0.01	0	0	0	0	NA	3472	0	0	0	0	0	NA
7591	0	0	0	0	0	NA	4108	0	0	0	0	0	NA
6635	0.01	0	0	0	0	NA	3949	0	0	0	0	0	NA
23168	0.01	0	0	0	0	NA	16136	0	0	0	0	0	NA
23137	0.01	0	0	0	0	NA	3556	0	0	0	0	0	NA
8938	0.05	0	0	0	0	NA	2034	0.31	0	0	0	0	NA
9964	0.01	0	0	0	0	NA	14162	0	0	0	0	0	NA
1740	0.01	0	0	0	0	NA	4148	0	0	0	0	0	NA
7530	0	0	0	0	0	NA	4105	0	0	0	0	0	NA
8558	0.01	0	0	0	0	NA	16171	0	0	0	0	0	NA
6638	0.01	0	0	0	0	NA	3516	0	0	0	0	0	NA
10280	0	0	0	0	0	NA	1909	0.06	0	0	0	0	NA
25994	0	0	0	0	0	NA	15828	0	0	0	0	0	NA
8013	0	0	0	0	0	NA	2056	0	0	0	0	0	NA
9968	0.02	0	0	0	0	NA	2006	0	0	0	0	0	NA
6607	0.04	0	0	0	0	NA	3420	0	0	0	0	0	NA
10001	0.04	0	0	0	0	NA	15710	0.01	0	0	0	0	NA
24115	0	0	0	0	0	NA	4129	0.01	0	0	0	0	NA
10251	0	0	0	0	0	NA	14164	0.07	0	0	0	0	NA
9970	0.01	0	0	0	0	NA	14212	0.01	0	0	0	0	NA
6640	0.01	0	0	0	0	NA	3517	0.02	0	0	0	0	NA
8913	0.06	0	0	0	0	NA	4393	0.01	0	0	0	0	NA
25680	0.02	0	0	0	0	NA	1918	0.01	0	0	0	0	NA
8595	0	0	0	0	0	NA	3419	0.01	0	0	0	0	NA
22401	0	0	0	0	0	NA	4154	0	0	0	0	0	NA
9972	0.01	0	0	0	0	NA	14133	0.01	0	0	0	0	NA
1741	0.01	0	0	0	0	NA	15654	0.01	0	0	0	0	NA
8310	0	0	0	0	0	NA	3940	0	0	0	0	0	NA
8016	0	0	0	0	0	NA	4238	0.09	0	0	0	0	NA
10255	0	0	0	0	0	NA	15819	0	0	0	0	0	NA
22405	0.01	0	0	0	0	NA	2014	0.01	0	0	0	0	NA
8853	0.04	0	0	0	0	NA	2018	0	0	0	0	0	NA
6642	0.02	0	0	0	0	NA	14736	0.01	0	0	0	0	NA
6228	0.26	0	0	0	0	NA	4227	0.02	0	0	0	0	NA
8017	0.01	0	0	0	0	NA	5454	0	0	0	0	0	NA
6643	0.02	0	0	0	0	NA	4919	0.02	0	0	0	0	NA
23134	0.01	0	0	0	0	NA	2039	0.02	0	0	0	0	NA
22250	0	0	0	0	0	NA	1922	0	0	0	0	0	NA
22382	0.04	0	0	0	0	NA	4130	0	0	0	0	0	NA
10011	0	0	0	0	0	NA	4155	0	0	0	0	0	NA
26369	0	0	0	0	0	NA	14461	0.1	0	0	0	0	NA
1742	0.01	0	0	0	0	NA	14136	0.03	0	0	0	0	NA
8572	0	0	0	0	0	NA	14185	0	0	0	0	0	NA
6390	0.17	0	0	0	0	NA	3771	0	0	0	0	0	NA
26468	0	0	0	0	0	NA	14238	0.03	0	0	0	0	NA
23208	0	0	0	0	0	NA	15822	0.25	0	0	0	0	NA
9854	0.03	0	0	0	0	NA	4244	0.13	0	0	0	0	NA
6264	0.02	0	0	0	0	NA	14137	0.15	0	0	0	0	NA
26377	0	0	0	0	0	NA	5224	0	0	0	0	0	NA
10812	0	0	0	0	0	NA	3552	0	0	0	0	0	NA
26625	0.01	0	0	0	0	NA	4396	0.03	0	0	0	0	NA
25613	0.02	0	0	0	0	NA	2000	0	0	0	0	0	NA
8322	0	0	0	0	0	NA	4392	0.04	0	0	0	0	NA
26348	0.11	0	0	0	0	NA	4232	0.05	0	0	0	0	NA
7349	0.02	0	0	0	0	NA	3488	0	0	0	0	0	NA
25679	0.01	0	0	0	0	NA	14618	0.01	0	0	0	0	NA
8770	0.04	0	0	0	0	NA	5153	0	0	0	0	0	NA
26385	0.01	0	0	0	0	NA	3512	0	0	0	0	0	NA
7350	0	0	0	0	0	NA	13564	0.07	0	0	0	0	NA
6617	0	0	0	0	0	NA	4925	0.08	0	0	0	0	NA
6394	0.07	0	0	0	0	NA	3479	0	0	0	0	0	NA
8326	0.01	0	0	0	0	NA	14140	0.02	0	0	0	0	NA
26323	0.01	0	0	0	0	NA	3772	0	0	0	0	0	NA
23678	0.08	0	0	0	0	NA	4246	0.17	0	0	0	0	NA
6203	0.08	0	0	0	0	NA	14141	0.14	0	0	0	0	NA
10360	0	0	0	0	0	NA	3966	0	0	0	0	0	NA
7319	0	0	0	0	0	NA	4248	0.17	0	0	0	0	NA
8646	0.02	0	0	0	0	NA	2031	0.08	0	0	0	0	NA
8760	0.41	0	0	0	0	NA	3528	0.02	0	0	0	0	NA
7324	0.01	0	0	0	0	NA	16311	0	0	0	0	0	NA
22375	0	0	0	0	0	NA	14271	0	0	0	0	0	NA
6623	0.01	0	0	0	0	NA	14176	0.01	0	0	0	0	NA
26393	0	0	0	0	0	NA	609	0.02	0	0	0	0	NA
7329	0.01	0	0	0	0	NA	13630	0.06	0	0	0	0	NA
6793	0.01	0	0	0	0	NA	16185	0.01	0	0	0	0	NA
25610	0.03	0	0	0	0	NA	4921	0	0	0	0	0	NA
6619	0	0	0	0	0	NA	16313	0	0	0	0	0	NA
7320	0.01	0	0	0	0	NA	4889	0.01	0	0	0	0	NA
10015	0.06	0	0	0	0	NA	4391	0.01	0	0	0	0	NA
7480	0	0	0	0	0	NA	13632	0.01	0	0	0	0	NA
6237	0	0	0	0	0	NA	92	1.17	0.56	0.88	100	100	10.99
6654	0	0	0	0	0	NA	91	0.02	0	0	0	0	NA
23717	0	0	0	0	0	NA	93	0.11	0.06	0.09	100	100	0
26364	0	0	0	0	0	NA
23271	0	0	0	0	0	NA
25984	0.01	0	0	0	0	NA
26463	0	0	0	0	0	NA
6653	0.02	0	0	0	0	NA
23130	0.01	0	0	0	0	NA
23172	0.14	0	0	0	0	NA
26465	0.01	0	0	0	0	NA
7321	0.01	0	0	0	0	NA
22631	0	0	0	0	0	NA
7322	0.02	0	0	0	0	NA
6784	0	0	0	0	0	NA
23205	0.09	0	0	0	0	NA
23255	0.04	0	0	0	0	NA
23174	0.02	0	0	0	0	NA
6657	0.02	0	0	0	0	NA
26474	0.01	0	0	0	0	NA
24147	0.01	0	0	0	0	NA
7475	0.01	0	0	0	0	NA
8303	0.02	0	0	0	0	NA
6283	0	0	0	0	0	NA
25831	0	0	0	0	0	NA
25683	0.01	0	0	0	0	NA
1743	0.01	0	0	0	0	NA
6297	0.04	0	0	0	0	NA
26392	0.01	0	0	0	0	NA
6754	0	0	0	0	0	NA
27970	0	0	0	0	0	NA
7346	0.02	0	0	0	0	NA
8305	0	0	0	0	0	NA
24113	0.01	0	0	0	0	NA
23314	0	0	0	0	0	NA
8301	0.01	0	0	0	0	NA
71	0.01	0	0	0	0	NA
109	0.05	0	0	0	0	NA
133	0.04	0	0	0	0	NA
87	0	0	0	0	0	NA
121	0.12	0	0	0	0	NA
69	0.01	0	0	0	0	NA
129	0.04	0	0	0	0	NA
137	0.07	0	0	0	0	NA
113	0.06	0	0	0	0	NA
70	1.35	0.62	0.79	100	100	12.37
104	0	0	0	0	0	NA
125	0.05	0	0	0	0	NA
117	0.05	0	0	0	0	NA

▶pme_spread.cpp: 104 - 1.53%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 104-104 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 111-117 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 127-133 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 143-145						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 104-104 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 111-117 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 127-133 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 143-145
26466	0.98	0.53	0.68	3.13	13.67	86.23	16320	0.86	0.54	0.85	17.65	19.12	81.25

▶lincs.cpp: 290 - 1.45%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 290-292						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 290-292 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82
23147	0.98	0.52	0.66	0	12.5	39.71	14198	0.72	0.32	0.5	0	12.5	42.85
						14199	0.47	0.18	0.29	38.46	38.46	47.47

▶update.cpp: 1660 - 1.16%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 1660-1664						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 305-305 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 1660-1664
23958	0.73	0.4	0.51	0	18.75	0	14619	0.62	0.41	0.65	0	16.67	0

▶settle.cpp: 425 - 1.13%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 79-84 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 230-237 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 376-376 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-396 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 425-425 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 431-456 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 473-473 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 487-488 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 542-542 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 578-581 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 605-624 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 630-651 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 657-657 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 665-667 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 674-676 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 79-84 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 230-237 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 376-376 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-396 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1173-1173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/settle.cpp: 425-425 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64
23714	0.05	0.02	0.02	99.28	91.34	424.01	14470	0.13	0.06	0.09	97.11	83.83	376.84
23715	0.37	0.17	0.22	96.56	88.41	369.26	14469	0.84	0.51	0.8	96.57	81.42	335.58

▶update.cpp: 486 - 0.83%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 509-515 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 486-486						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 510-515 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 486-486
23955	0.54	0.28	0.36	100	98.08	113.33	14603	0.51	0.3	0.47	100	95.45	104.86

▶fft5d.cpp: 916 - 0.83%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/fft5d.cpp: 916-918						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/fft/fft5d.cpp: 916-918
26626	0.45	0.2	0.25	33.33	33.33	0	16371	1.12	0.37	0.58	0	25	0

▶bonded.cpp: 1151 - 0.78%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 155-155 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 165-165 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 248-248 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 261-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 416-416 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1151-1178 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1240-1255 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 74-74						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 316-343 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 448-475 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 155-155 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 165-165 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 248-248 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 261-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 416-416 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1151-1151 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1159-1159 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1165-1170 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 74-74
25599	0.52	0.27	0.35	72.14	68.85	440.86	15641	0.51	0.27	0.43	73.84	59.89	484.35

▶impl_x86_avx_256_simd_float.h: 96 - 0.65%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_diagonal_masker.h: 104-104 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_diagonal_masker.h: 165-169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 391-391 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-76 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 160-160 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 230-230 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 280-280 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1064-1064 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 77-77 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 121-121 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-74 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 177-177 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 423-426 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 444-447
	606	0.37	0.21	0.32	85.31	87.04	7222.19
	604	0.47	0.17	0.27	86.03	87.68	7127.91
	613	0.08	0.04	0.06	88.43	89.81	8259.19

▶lincs.cpp: 425 - 0.54%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 425-440
	14203	0.81	0.35	0.54	27.78	22.22	141.55

▶kernel_prune.cpp: 115 - 0.53%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-401 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp: 115-118 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp: 131-131 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp: 166-169						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 401-401 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp: 115-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp: 132-132 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp: 166-167
4144	0.28	0.2	0.25	93.18	94.03	4419.17	1133	0.29	0.18	0.28	88.64	90.34	4839.66

▶atomdata.cpp: 1176 - 0.48%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/array: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 152-154 /usr/include/c++/8/bits/stl_vector.h: 1056-1056 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1176-1180						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 154-154 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1169-1169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1176-1180
6291	0.39	0.21	0.27	0	19.93	30.14	1938	0.02	0	0.01	26.67	30.42	NA
						1939	0.33	0.13	0.2	23.53	27.94	30.07

▶pme_spread.cpp: 445 - 0.4%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 445-447						Loop Source Regions
26464	0.82	0.31	0.4	0	12.5	11.69

▶threaded_force_buffer.cpp: 209 - 0.38%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-143 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 209-211						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-147 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 209-211
9856	0.35	0.12	0.15	0	12.5	40.67	4841	0.19	0.06	0.1	40	25	69.1
						4842	0.24	0.08	0.13	40	25	78.61

▶kernel_outer.h: 473 - 0.35%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-76 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 83-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 118-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 140-142 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 279-286 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 434-434 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 447-461 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 473-473						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-71 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 230-230 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 280-284 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 325-326 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_lennardjones_functions.h: 161-161 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 77-77 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-69 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/nbnxm_simd.h: 145-145 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 473-473
1728	0.23	0.09	0.12	94.34	91.04	1956.69	608	0.06	0.02	0.03	97.14	97.56	5311.63
						601	0.28	0.13	0.2	96.92	97.39	5299.46

▶pme_spread.cpp: 172 - 0.32%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 172-174						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 172-174
26467	0.23	0.11	0.14	0	12.5	8.55	16312	0.19	0.11	0.18	0	12.5	7.83

▶kernel_inner.h: 421 - 0.31%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 421-423						Loop Source Regions
1754	0.05	0.01	0.01	66.67	66.67	1185.26
1748	0.31	0.1	0.13	66.67	66.67	1739.72
1764	0.02	0	0.01	61.54	63.46	NA
1758	0.22	0.12	0.16	61.54	63.46	2578.93

▶lincs.cpp: 845 - 0.29%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 79-84 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 230-237 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 845-845 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 856-857 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 875-875 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 79-84 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 230-237 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 845-845 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 856-857 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64
23155	0.25	0.1	0.13	91.91	70.77	361.13	14189	0.16	0.1	0.16	90.32	68.39	352.97

▶pme_grid.cpp: 537 - 0.28%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_grid.cpp: 537-539						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_grid.cpp: 537-539
26188	0.22	0.07	0.09	0	12.5	0	16085	0.33	0.12	0.19	0	12.5	0

▶threaded_force_buffer.cpp: 78 - 0.27%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_algobase.h: 924-924 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_iterator.h: 1148-1148 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 78-78
	4900	0.03	0.01	0.02	100	100	0
	4901	0.49	0.16	0.25	100	100	0

▶pairlist_simd_4xm.h: 136 - 0.22%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-401 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 136-139 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 146-152 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 189-195 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.h: 239-239 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 162-162 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 226-226 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 80-80 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 131-131 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 180-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 201-203						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 401-401 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 136-139 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 146-155 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 191-193 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 226-226 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 131-131 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 180-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 201-204
7338	0.11	0.07	0.09	76.71	59.01	671.56	3497	0.13	0.09	0.13	73.85	58.24	482.21

▶kernel_inner.h: 366 - 0.21%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 366-368						Loop Source Regions
1746	0.19	0.05	0.06	66.67	66.67	1735.55
1763	0.02	0.01	0.01	66.67	66.67	1457.14
1757	0.17	0.1	0.13	66.67	66.67	2465.39
1752	0.04	0	0.01	66.67	66.67	NA

▶atomdata.cpp: 1078 - 0.21%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1078-1078 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1190-1190						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1078-1080
6295	1.1	0.07	0.09	100	100	27.77	1933	0.34	0.02	0.03	100	100	31.31
						1934	1.08	0.06	0.09	100	100	27.79

▶stl_algobase.h: 695 - 0.21%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/bits/stl_algobase.h: 695-695						Loop Source Regions
9976	0.46	0.16	0.21	100	100	0

▶lincs.cpp: 1135 - 0.17%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1135-1137						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 181-181 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1135-1137
23139	0.15	0.06	0.07	0	12.5	176.46	14188	0.12	0.07	0.1	0	12.5	162.93

▶kernel_inner.h: 425 - 0.17%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 425-427						Loop Source Regions
1765	0.02	0.01	0.01	58.33	60.42	971.26
1759	0.25	0.12	0.16	58.33	60.42	2620.06

▶pairs.cpp: 863 - 0.16%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 863-886 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 892-894 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 316-343 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 460-475 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-69						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 863-863 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 871-884 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 316-343 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 460-475 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-69
25898	0.11	0.06	0.07	54.88	42.91	1040.03	15873	0.11	0.06	0.09	66.81	49.79	1049.72

▶pme_spread.cpp: 197 - 0.15%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 197-199						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 197-199
26462	0.04	0.02	0.02	0	12.5	0	16308	0.02	0.01	0.01	0	12.5	0
26461	0.04	0.01	0.01	0	12.5	0	16309	0.08	0.04	0.07	100	100	0
26460	0.02	0	0.01	100	100	NA
26459	0.08	0.03	0.03	100	100	0

▶kernel_inner.h: 323 - 0.14%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 323-326						Loop Source Regions
1745	0.19	0.06	0.08	53.85	57.69	1665.71
1751	0.04	0.01	0.01	53.85	57.69	1865.52
1756	0.06	0.03	0.04	66.67	66.67	2447.57
1736	0.03	0.01	0.01	53.85	57.69	679.88

▶kernel_outer.h: 423 - 0.14%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/array: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.h: 101-101 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 63-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 103-103 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 118-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 131-146 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 157-160 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 171-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 212-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 279-286 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 423-427 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 447-461 /usr/include/c++/8/bits/stl_vector.h: 951-951 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 423-426						Loop Source Regions
1733	0.2	0.11	0.14	87.3	85.52	3232.96

▶threaded_force_buffer.cpp: 182 - 0.12%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/array: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 154-154 /usr/include/c++/8/bits/stl_vector.h: 1056-1056 /usr/include/c++/8/tuple: 163-163 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 182-187						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 154-154 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/array: 57-57 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1169-1169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 305-305 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/unique_ptr.h: 173-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 182-186
9853	0.1	0.05	0.07	50	36.46	45.65	4845	0.06	0.03	0.05	36.36	34.09	78.71

▶pairlist.cpp: 3520 - 0.12%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3520-3524						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3520-3522
7315	0.1	0.05	0.06	0	12.5	635.43	3503	0.07	0.04	0.06	7.14	15.18	503.72

▶lincs.cpp: 966 - 0.12%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-396 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 966-966 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 977-978 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 69-74						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h: 197-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-396 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 966-966 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 977-978 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-74
23150	0.11	0.05	0.06	91.3	75.36	386.65	14184	0.08	0.04	0.06	94.12	72.79	461.44

▶kernel_outer.h: 444 - 0.1%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.h: 101-101 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 63-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 103-103 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 118-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 131-146 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 157-160 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 171-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 212-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 279-286 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 423-423 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 447-461 /usr/include/c++/8/bits/stl_vector.h: 951-951 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 444-447						Loop Source Regions
1731	0.25	0.08	0.1	76	77.5	2930.25

▶pme_grid.cpp: 520 - 0.09%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_grid.cpp: 520-522
	16090	0.18	0.06	0.09	0	12.5	0

▶sim_util.cpp: 473 - 0.08%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 292-294 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/sim_util.cpp: 473-473						Loop Source Regions
23777	0.03	0.01	0.01	0	12.5	0
23779	0.11	0.05	0.07	0	12.5	0

▶threaded_force_buffer.cpp: 122 - 0.08%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/bits/stl_algobase.h: 754-754 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 122-122						Loop Source Regions	/ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_algobase.h: 924-924 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_iterator.h: 1148-1148 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 122-122
9951	0.06	0.03	0.04	0	25	0	4888	0.08	0.02	0.04	100	100	0

▶md_support.cpp: 139 - 0.08%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 226-226 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/md_support.cpp: 139-145 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/md_support.cpp: 152-157 /usr/include/c++/8/bits/stl_vector.h: 951-951 /usr/include/c++/8/bits/stl_iterator.h: 873-873 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 335-335						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_iterator.h: 1132-1132 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 305-305 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/md_support.cpp: 139-145 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/md_support.cpp: 152-157 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 335-335 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/booltype.h: 70-70
23259	0.06	0.03	0.04	1.75	14.09	395.5	14258	0.06	0.03	0.04	21.05	27.71	337.46

▶atomdata.cpp: 1142 - 0.07%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1142-1148						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 1142-1148
6286	0.06	0.02	0.03	0	12.5	139.63	1929	0.06	0.03	0.04	0	12.5	95.96

▶pairlist_simd_4xm.h: 204 - 0.07%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 396-401 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 204-207 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 214-220 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 256-262 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.h: 239-239 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 162-162 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 226-226 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 80-80 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 131-131 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 180-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 201-203						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 401-401 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 204-207 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 214-223 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 258-260 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 226-226 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 131-131 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 180-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h: 201-204
7337	0.04	0.02	0.03	78.03	59.22	658.45	3496	0.06	0.02	0.04	76.67	58.91	599.82

▶kernel_inner.h: 393 - 0.07%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 393-395						Loop Source Regions
1737	0.03	0.01	0.01	66.67	66.67	792.63
1753	0.02	0	0.01	66.67	66.67	NA
1747	0.14	0.04	0.05	66.67	66.67	1753.11

▶bonded.cpp: 2066 - 0.06%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 170-170 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 416-421 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2066-2066 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2074-2087 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2101-2101 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2117-2126 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-69 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 172-172
	15650	0.09	0.04	0.06	47.25	47.02	2295.43

▶stl_algobase.h: 911 - 0.06%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_algobase.h: 911-912
	3548	0.08	0.04	0.06	100	50	0

▶pme_solve.cpp: 233 - 0.05%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 224-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 74-74 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 233-237						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 224-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 421-421 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 74-74 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 123-131 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 233-233
26372	0.03	0.01	0.01	100	100	4635.06	16177	0.05	0.02	0.04	95.24	95.83	3895.3

▶pme_spread.cpp: 441 - 0.05%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 441-445						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 441-441 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 447-447
26456	0.07	0.03	0.03	0	17.31	11.83	16290	0.06	0.01	0.02	0	25	12.13

▶bonded.cpp: 2059 - 0.05%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 170-170 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 416-421 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2059-2089 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2101-2101 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2117-2126 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-69 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 137-137 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 172-172						Loop Source Regions
25609	0.11	0.04	0.05	32.84	37.75	2237.4

▶stl_algobase.h: 740 - 0.05%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/bits/stl_algobase.h: 740-742						Loop Source Regions
7532	0.1	0.04	0.05	0	25	0

▶simd_diagonal_masker.h: 104 - 0.05%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_diagonal_masker.h: 104-104 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_diagonal_masker.h: 165-169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-224 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-76 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 160-160 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 230-230 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 280-284 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 295-295 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 325-325 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1064-1064 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_lennardjones_functions.h: 161-161 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 77-77 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 121-121 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-74 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 177-177 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/nbnxm_simd.h: 145-145 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 444-447
	611	0.12	0.03	0.05	89.48	90.74	8979.52

▶update.cpp: 367 - 0.05%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 367-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 382-382 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 390-393						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 367-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 382-382 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/update.cpp: 390-393
23925	0.08	0.02	0.02	0	12.5	198.13	14607	0.06	0.02	0.03	35.29	25.74	321

▶pairs.cpp: 125 - 0.04%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 125-157 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 606-639 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 648-687 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 714-714 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 742-744 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 771-771 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 801-824 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/functions.h: 164-164 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 166-166 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 459-459 /usr/include/c++/8/bits/stl_vector.h: 1056-1056 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-147 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 167-169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 193-199 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 270-272 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 345-345 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 627-627 /usr/include/c++/8/tuple: 163-163						Loop Source Regions
25900	0.06	0.03	0.04	6.67	16.47	292.3

▶threaded_force_buffer.cpp: 278 - 0.04%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/array: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 191-191 /usr/include/c++/8/bits/stl_vector.h: 1060-1060 /usr/include/c++/8/tuple: 163-163 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 278-280						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 191-191 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1173-1173 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/unique_ptr.h: 173-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.cpp: 278-278
10002	2.27	0.02	0.02	33.33	33.33	0	4911	1.29	0.01	0.02	100	50	0

▶pairlist.cpp: 3505 - 0.03%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3505-3509						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3505-3507
7316	0.02	0.01	0.01	0	12.5	534.76	3504	0.03	0.01	0.02	0	12.5	458.26

▶kernel_outer.h: 465 - 0.03%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.h: 101-101 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 108-108 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 118-123 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 140-142 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 217-217 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 279-286 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 434-434 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 447-461 /usr/include/c++/8/bits/stl_vector.h: 951-951 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 465-468						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_diagonal_masker.h: 104-104 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 219-219 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 266-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 371-371 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 391-391 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 66-71 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 230-230 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 280-284 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1064-1064 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 77-77 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/simd_load_store_functions.h: 121-121 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-64 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 177-177 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 465-468
1729	0.04	0.01	0.01	87.72	86.18	2335.15	602	0.04	0.01	0.02	96.38	96.68	8057.72

▶vec.h: 141 - 0.03%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 606-635 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 648-654 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 663-685 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 714-720 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 742-742 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 771-777 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 801-804 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/pairs.cpp: 812-824 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/cmath: 464-464 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1169-1169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 459-459 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-147 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 167-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 193-199 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 270-272 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 345-345 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 335-335 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/unique_ptr.h: 173-173 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/functions.h: 321-321 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 445-453 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1030-1050 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1059-1060 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1067-1084
	15872	0.02	0.01	0.01	15.82	18.39	257.5
	15696	0.04	0.01	0.02	23.9	20.17	374

▶manage_threading.cpp: 365 - 0.03%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/array: 56-56 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 136-136 /usr/include/c++/8/bits/stl_vector.h: 933-933 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/manage_threading.cpp: 365-367 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.h: 110-110						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 136-136 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/array: 57-57 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/manage_threading.cpp: 365-367 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdtypes/threaded_force_buffer.h: 110-110
25835	0.02	0.01	0.01	0	25	0	15835	0.02	0	0.01	0	25	NA
						15836	0.02	0.01	0.01	0	25	0

▶pme_solve.cpp: 554 - 0.03%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 554-560						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 554-559
26368	0.04	0.01	0.01	100	70.83	5494.07	16174	0.05	0.01	0.02	100	87.5	5796.19

▶pme_solve.cpp: 533 - 0.03%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 533-542						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 533-542
26374	0.02	0.01	0.01	100	100	3796.05	16179	0.04	0.01	0.02	87.5	89.06	6368.83

▶pme_solve.cpp: 521 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 521-530						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 521-530
26378	0.03	0.01	0.01	100	100	3648.42	16181	0.02	0.01	0.01	87.5	89.06	5724.94

▶pairlist.cpp: 162 - 0.02%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 268-273 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1189-1198 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.h: 239-239 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 162-162 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 963-963 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/ext/new_allocator.h: 162-162
	3495	0.03	0.01	0.02	6.7	17.61	529.76

▶calcvir.cpp: 61 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/calcvir.cpp: 61-61 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/calcvir.cpp: 67-75 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/calcvir.cpp: 81-81 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/pbcutil/include/gromacs/pbcutil/ishift.h: 72-72						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/calcvir.cpp: 61-61 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/calcvir.cpp: 67-67
22329	0.02	0.01	0.01	0	12.5	437.26	13616	0.02	0.01	0.01	64.29	54.46	404.25

▶lincs.cpp: 1205 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1205-1205						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 96-96 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 102-102 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 175-175 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1205-1205
23136	0.04	0.01	0.01	100	100	79.88	14183	0.04	0.01	0.01	100	100	62.25

▶grid.cpp: 1068 - 0.02%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 72-72 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1046-1046 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1068-1070 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1076-1076 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1082-1087
	2012	0.04	0.01	0.02	26.32	24.34	0

▶grid.cpp: 1241 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /usr/include/c++/8/bits/stl_vector.h: 951-951 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1241-1242 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1272-1277 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1284-1287 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1307-1313 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/updategroupscog.h: 116-116						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 122-122 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1064-1064 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1241-1241 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1272-1277 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1284-1287 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 1307-1313 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/updategroupscog.h: 116-116
6664	0.03	0	0.01	0	14.71	NA	2022	0.02	0	0.01	0	14.47	NA

▶pme_solve.cpp: 440 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 440-453						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 440-453
26395	0.02	0.01	0.01	15.79	18.42	1316.14	16193	0.03	0.01	0.01	5.88	14.71	848.76

▶pme_solve.cpp: 456 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 456-469						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 456-469
26394	0.02	0.01	0.01	14.29	17.86	3125.54	16192	0.02	0.01	0.01	5.88	14.71	1537.64

▶sim_util.cpp: 149 - 0.02%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-147 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/sim_util.cpp: 149-150
	14507	0.04	0.01	0.02	28.57	23.21	60

▶pairlist.cpp: 3654 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 191-191 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3654-3657						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 191-191 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3654-3654
7491	0.82	0.01	0.01	0	25	0	3408	0.63	0	0.01	100	50	NA

▶pme_solve.cpp: 498 - 0.02%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 498-510						Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_solve.cpp: 498-510
26382	0.02	0	0.01	100	91.25	NA	16183	0.02	0	0.01	100	90.91	NA

▶listed_forces.cpp: 421 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/utilities.h: 56-57 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/listed_forces.cpp: 421-428 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/listed_forces.cpp: 451-451 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 180-180 /usr/include/c++/8/bits/stl_vector.h: 708-708 /usr/include/c++/8/bits/stl_vector.h: 806-806 /usr/include/c++/8/bits/stl_iterator.h: 873-873						Loop Source Regions
25820	0.02	0	0.01	26.67	29.51	NA

▶pairlist.cpp: 2082 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 2082-2086						Loop Source Regions
7325	0.02	0	0.01	0	12.5	NA

▶mdatoms.cpp: 267 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/topology/include/gromacs/topology/mtop_lookup.h: 156-159 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vectypes.h: 120-120 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/mdatoms.cpp: 267-267 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/mdatoms.cpp: 277-293 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/mdatoms.cpp: 307-336 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/mdatoms.cpp: 343-350 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/mdatoms.cpp: 358-396 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/mdatoms.cpp: 412-437 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 305-305 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 459-459 /usr/include/c++/8/bits/stl_vector.h: 708-708 /usr/include/c++/8/bits/stl_vector.h: 933-933 /usr/include/c++/8/bits/stl_vector.h: 951-951 /usr/include/c++/8/bits/stl_iterator.h: 873-873 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/topology/atoms.h: 375-375 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/topology/atoms.h: 381-381 /usr/include/c++/8/cmath: 464-464 /usr/include/c++/8/cmath: 1269-1269						Loop Source Regions
23267	0.03	0.01	0.01	13.01	20.43	1.88

▶pme_grid.cpp: 502 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_grid.cpp: 502-504
	16067	0.82	0.01	0.01	0	12.5	0

▶pme.cpp: 1397 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme.cpp: 1397-1407
	15990	0.02	0.01	0.01	0	17.94	22

▶stl_vector.h: 1189 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.h: 99-99 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 142-142 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/array: 61-61 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_algobase.h: 924-924 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1189-1198 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3735-3735 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 3746-3746 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/ext/new_allocator.h: 162-162
	3527	0.04	0.01	0.01	21.11	28.33	0

▶pairlist.cpp: 2092 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1046-1046 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 2092-2096
	3515	0.01	0	0.01	0	13.02	NA

▶pairlist.cpp: 1341 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.h: 99-99 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 1341-1351
	3487	0.01	0	0.01	0	12.5	NA

▶stl_vector.h: 346 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1702-1708 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 346-346 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 353-353 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 919-919 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1046-1046 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1189-1194 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1758-1762 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 305-305 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_uninitialized.h: 1010-1011 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/ext/new_allocator.h: 127-127 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/ext/new_allocator.h: 145-145 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/ext/new_allocator.h: 162-162 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/vector.tcc: 450-450 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/vector.tcc: 464-464 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/vector.tcc: 502-504
	14219	0.02	0.01	0.01	23.53	29.41	0

▶grid.cpp: 823 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.cpp: 823-834
	2008	0.02	0	0.01	0	15.33	NA

▶bonded.cpp: 2179 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 170-170 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 180-180 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 276-276 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 416-421 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2179-2179 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2187-2194 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2201-2204 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2213-2213 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2219-2223 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2247-2256 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 64-69 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx2_256/impl_x86_avx2_256_simd_float.h: 172-172
	15651	0.03	0	0.01	59.09	62.94	NA

▶bonded.cpp: 1913 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/cmath: 426-426 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1913-1925 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1993-1999 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 2007-2008
	15706	0.02	0.01	0.01	0	14.03	263.63

▶atomdata.cpp: 977 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1064-1064 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1169-1169 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.h: 262-266 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/atomdata.cpp: 977-986
	1925	0.02	0.01	0.01	0	20.83	0

▶stl_iterator.h: 806 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/ext/new_allocator.h: 136-136 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 162-162 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1760-1765 /usr/include/c++/8/bits/stl_vector.h: 933-933 /usr/include/c++/8/bits/stl_vector.h: 1076-1085 /usr/include/c++/8/bits/stl_iterator.h: 806-806 /usr/include/c++/8/bits/stl_iterator.h: 887-887						Loop Source Regions
23180	0.03	0	0.01	0	20.83	NA

▶kernel_inner.h: 293 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 406-406 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 293-295						Loop Source Regions
1750	0.04	0.01	0.01	53.85	57.69	1595.02

▶pme_spread.cpp: 96 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/ewald/pme_spread.cpp: 96-98						Loop Source Regions
26476	0.02	0.01	0.01	0	12.5	0

▶sim_util.cpp: 150 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-147 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/sim_util.cpp: 150-150						Loop Source Regions
23770	0.04	0.01	0.01	0	12.5	39.63

▶lincs.cpp: 1992 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1992-1997 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/stl_vector.h: 1046-1046 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/external/boost/stl_interfaces/iterator_interface.hpp: 459-459
	14214	0.02	0	0.01	0	20.31	NA

▶kernel_inner.h: 432 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 190-190 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_inner.h: 432-434						Loop Source Regions
1738	0.04	0.01	0.01	63.64	63.64	956.76

▶constr.cpp: 590 - 0.01%

ASM Loop ID	GFLOP/s	Assembly Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)
Run icc		Run icx
Loop Source Regions		Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/math/include/gromacs/math/arrayrefwithpadding.h: 108-108 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/math/include/gromacs/math/arrayrefwithpadding.h: 165-165 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/constr.cpp: 590-600 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/constr.cpp: 608-610 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 328-328 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/unique_ptr.h: 173-173 /ccc/products/gcc-11.2.0/system/default/lib/gcc/x86_64-unknown-linux-gnu/11.2.0/../../../../include/c++/11.2.0/bits/move.h: 205-205
	13655	0.03	0.01	0.01	31.82	30.9	0.63

▶pairlist_simd_4xm.h: 268 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/ext/new_allocator.h: 136-136 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist_simd_4xm.h: 268-273 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/grid.h: 239-239 /usr/include/c++/8/bits/stl_vector.h: 806-806 /usr/include/c++/8/bits/stl_vector.h: 1076-1085 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 162-162 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/pairlist.cpp: 963-964						Loop Source Regions
7336	0.03	0.01	0.01	5.56	18.75	335.75

▶stl_algobase.h: 684 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/bits/stl_algobase.h: 684-685						Loop Source Regions
9975	0.03	0	0.01	0	12.5	NA

▶lincs.cpp: 1702 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/usr/include/c++/8/ext/new_allocator.h: 136-136 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/utility/include/gromacs/utility/bitmask.h: 162-162 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/utility/arrayref.h: 82-82 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/mdlib/lincs.cpp: 1702-1708 /usr/include/c++/8/bits/stl_vector.h: 933-933 /usr/include/c++/8/bits/stl_vector.h: 1076-1085						Loop Source Regions
23177	0.04	0.01	0.01	0	21.67	0

▶bonded.cpp: 445 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/functions.h: 164-164 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/functions.h: 321-321 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 445-453 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1030-1050 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/listed_forces/bonded.cpp: 1059-1084 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 141-147 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/api/legacy/include/gromacs/math/vec.h: 335-335						Loop Source Regions
25668	0.04	0.01	0.01	6.46	16.58	292

▶kernel_outer.h: 358 - 0.01%

ASM Loop ID	Max Time Over Threads (s)	Time w.r.t. Wall Time (s)	Cov (%)	Vect. Ratio (%)	Vector Length Use (%)	GFLOP/s	Assembly Loop ID
Run icc							Run icx
Loop Source Regions	/ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/simd/include/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h: 57-57 /ccc/work/cont001/ocre/oserete/gromacs-2023.1/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h: 358-361						Loop Source Regions
1734	0.03	0.01	0.01	57.14	58.93	2406.65

Report Configuration

Loops

▶fft5d.cpp: 853 - 13.05%

▶kernel_outer.h: 431 - 11.07%

▶kernel_common.cpp: 56 - 8.63%

▶iterator_interface.hpp: 459 - 7.89%

▶atomdata.cpp: 1091 - 5.42%

▶kernel_outer.h: 452 - 4.37%

▶pme_spread.cpp: 639 - 2.6%

▶pme_gather.cpp: 156 - 2.41%

▶atomdata.cpp: 226 - 1.81%

▶<unknown>: 0 - 1.76%

▶pme_spread.cpp: 104 - 1.53%

▶lincs.cpp: 290 - 1.45%

▶update.cpp: 1660 - 1.16%

▶settle.cpp: 425 - 1.13%

▶update.cpp: 486 - 0.83%

▶fft5d.cpp: 916 - 0.83%

▶bonded.cpp: 1151 - 0.78%

▶impl_x86_avx_256_simd_float.h: 96 - 0.65%

▶lincs.cpp: 425 - 0.54%

▶kernel_prune.cpp: 115 - 0.53%

▶atomdata.cpp: 1176 - 0.48%

▶pme_spread.cpp: 445 - 0.4%

▶threaded_force_buffer.cpp: 209 - 0.38%

▶kernel_outer.h: 473 - 0.35%

▶pme_spread.cpp: 172 - 0.32%

▶kernel_inner.h: 421 - 0.31%

▶lincs.cpp: 845 - 0.29%

▶pme_grid.cpp: 537 - 0.28%

▶threaded_force_buffer.cpp: 78 - 0.27%

▶pairlist_simd_4xm.h: 136 - 0.22%

▶kernel_inner.h: 366 - 0.21%

▶atomdata.cpp: 1078 - 0.21%

▶stl_algobase.h: 695 - 0.21%

▶lincs.cpp: 1135 - 0.17%

▶kernel_inner.h: 425 - 0.17%

▶pairs.cpp: 863 - 0.16%

▶pme_spread.cpp: 197 - 0.15%

▶kernel_inner.h: 323 - 0.14%

▶kernel_outer.h: 423 - 0.14%

▶threaded_force_buffer.cpp: 182 - 0.12%

▶pairlist.cpp: 3520 - 0.12%

▶lincs.cpp: 966 - 0.12%

▶kernel_outer.h: 444 - 0.1%

▶pme_grid.cpp: 520 - 0.09%

▶sim_util.cpp: 473 - 0.08%

▶threaded_force_buffer.cpp: 122 - 0.08%

▶md_support.cpp: 139 - 0.08%

▶atomdata.cpp: 1142 - 0.07%

▶pairlist_simd_4xm.h: 204 - 0.07%

▶kernel_inner.h: 393 - 0.07%

▶bonded.cpp: 2066 - 0.06%

▶stl_algobase.h: 911 - 0.06%

▶pme_solve.cpp: 233 - 0.05%

▶pme_spread.cpp: 441 - 0.05%

▶bonded.cpp: 2059 - 0.05%

▶stl_algobase.h: 740 - 0.05%

▶simd_diagonal_masker.h: 104 - 0.05%

▶update.cpp: 367 - 0.05%

▶pairs.cpp: 125 - 0.04%

▶threaded_force_buffer.cpp: 278 - 0.04%

▶pairlist.cpp: 3505 - 0.03%

▶kernel_outer.h: 465 - 0.03%

▶vec.h: 141 - 0.03%

▶manage_threading.cpp: 365 - 0.03%

▶pme_solve.cpp: 554 - 0.03%

▶pme_solve.cpp: 533 - 0.03%

▶pme_solve.cpp: 521 - 0.02%

▶pairlist.cpp: 162 - 0.02%

▶calcvir.cpp: 61 - 0.02%

▶lincs.cpp: 1205 - 0.02%

▶grid.cpp: 1068 - 0.02%

▶grid.cpp: 1241 - 0.02%

▶pme_solve.cpp: 440 - 0.02%

▶pme_solve.cpp: 456 - 0.02%

▶sim_util.cpp: 149 - 0.02%

▶pairlist.cpp: 3654 - 0.02%

▶pme_solve.cpp: 498 - 0.02%

▶listed_forces.cpp: 421 - 0.01%