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Source Location Source Function Level Max Time Over Threads (s) Time w.r.t. Wall Time (s) Coverage (% app. time) Speedup if no scalar integer Speedup if FP arith vectorized Speedup if fully vectorized Speedup if FP only Number of paths Vectorization Ratio (%) Vector Length Use (%) CQA cycles CQA cycles if no scalar integer CQA cycles if FP arith vectorized CQA cycles if fully vectorized CQA cycles if FP only
IDModuleSource LocationSource FunctionLevelMax Time Over Threads (s)Time w.r.t. Wall Time (s)Coverage (% app. time)Speedup if no scalar integerSpeedup if FP arith vectorizedSpeedup if fully vectorizedSpeedup if FP onlyNumber of pathsVectorization Ratio (%)Vector Length Use (%)CQA cyclesCQA cycles if no scalar integerCQA cycles if FP arith vectorizedCQA cycles if fully vectorizedCQA cycles if FP only
Loop 839libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:476-476void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost303.26303.2636.381.001.001.061.09189.1282.6577.5077.5077.5073.0071.00
Loop 837libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:497-497void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost120.46120.4614.451.001.001.071.10188.3482.6886.0086.0086.0080.0078.00
Loop 846libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:476-476void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost54.2954.296.511.001.001.071.09187.8284.20118.50118.50118.50111.00109.00
Loop 17265libgromacs_mpi.so.9.0.0vectypes.h:102-102,stl_vector.h:1064-1064,pme_gather.cpp:103-103,pme_gather.cpp:116-116,pme_gather.cpp:139-146,pme_gather.cpp:164-164,pme_gather.cpp:169-169,pme_gather.cpp:195-195,pme_gather.cpp:223-232,pme_gather.cpp:242-244,pme_gather.cpp:247-247,pme_gather.cpp:286-287,pme_gather.cpp:290-292,pme_gather.cpp:323-334,pme_gather.cpp:339-339,pme_gather.cpp:346-348,iterator_interface.hpp:305-305,impl_x86_avx_512_simd4_float.h:266-266,impl_x86_avx_512_simd4_float.h:286-287,impl_x86_avx_512_util_float.h:484-484,impl_x86_avx_512_util_float.h:492-492,impl_x86_avx_512_simd_float.h:57-57,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:202-202,impl_x86_avx_512_simd_float.h:348-352gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost38.0238.024.561.421.071.342.213065.7137.5484.1759.2578.5762.7538.00
Loop 844libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:497-497void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost21.7621.762.611.001.001.041.06188.6785.30132.00132.00132.00127.00125.00
Loop 17547libgromacs_mpi.so.9.0.0pme_simd4.h:57-57,pme_simd4.h:61-62,pme_simd4.h:68-71,pme_simd4.h:118-118,pme_simd4.h:121-121,pme_simd4.h:135-136,pme_simd4.h:140-141,pme_simd4.h:148-148,pme_spread.cpp:358-363,pme_spread.cpp:366-376,pme_spread.cpp:400-400,stl_vector.h:1046-1046,stl_vector.h:1064-1064,iterator_interface.hpp:305-305,impl_x86_avx_512_simd4_float.h:55-55,impl_x86_avx_512_simd4_float.h:83-83,impl_x86_avx_512_simd4_float.h:93-93,impl_x86_avx_512_simd4_float.h:138-138,impl_x86_avx_512_simd4_float.h:143-143,impl_x86_avx_512_simd4_float.h:266-266.omp_outlined..2InBetween20.7020.702.481.461.293.371.759980.1721.6977.6753.3360.3823.0444.50
Loop 840libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,stl_vector.h:1064-1064,simd_diagonal_masker.h:140-144,impl_x86_avx_512_util_float.h:95-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:70-70,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:383-383,impl_x86_avx_512_simd_float.h:398-398,impl_x86_avx_512_simd_float.h:461-461,simd_kernel.h:468-468void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost14.0814.081.691.001.001.081.11387.0081.1079.0079.0079.0073.0671.00
Loop 17554libgromacs_mpi.so.9.0.0pme_spread.cpp:277-277,pme_spread.cpp:283-291,pme_spread.cpp:975-975.omp_outlined..2InBetween12.9512.951.551.002.416.981.004878.668.0261.5061.5025.508.8161.50
Loop 17641libgromacs_mpi.so.9.0.0fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost11.5511.551.391.001.008.002.2510.0012.504.504.504.500.562.00
Loop 838libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,stl_vector.h:1064-1064,simd_diagonal_masker.h:140-144,impl_x86_avx_512_util_float.h:95-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:70-70,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:383-383,impl_x86_avx_512_simd_float.h:398-398,impl_x86_avx_512_simd_float.h:461-461,simd_kernel.h:489-489void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost11.1711.171.341.001.001.071.10387.8782.3786.0086.0086.0080.0678.00
Loop 15263libgromacs_mpi.so.9.0.0pbc_simd.h:90-100,settle.cpp:425-425,stl_vector.h:1173-1173,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_util_float.h:150-152,impl_x86_avx_512_simd_float.h:181-191,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:372-372,impl_x86_avx_512_simd_float.h:388-388,impl_x86_avx_512_simd_float.h:451-451gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], bool*)Single9.309.301.121.011.001.003.26199.8195.96723.67715.00723.67722.49222.00
Loop 2672libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_prune_kernel.cpp:144-147,simd_prune_kernel.cpp:154-154,simd_prune_kernel.cpp:203-204,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:393-393void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)Innermost9.019.011.081.051.001.001.15195.4589.2011.5011.0011.5011.5010.00
Loop 16790libgromacs_mpi.so.9.0.0bonded.cpp:1151-1151,bonded.cpp:1157-1157,bonded.cpp:1183-1185,impl_x86_avx_512_util_float.h:68-68,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_util_float.h:194-201,impl_x86_avx_512_util_float.h:206-213,impl_x86_avx_512_util_float.h:272-279,impl_x86_avx_512_util_float.h:284-291,impl_x86_avx_512_simd_float.h:181-181,impl_x86_avx_512_simd_float.h:186-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:202-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:229-229,impl_x86_avx_512_simd_float.h:252-252,impl_x86_avx_512_simd_float.h:263-263,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:274-274,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:408-408,impl_x86_avx_512_simd_float.h:413-413,impl_x86_avx_512_simd_float.h:451-451std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Outermost8.828.821.061.011.061.292.21288.9957.26200.75198.50190.26155.6391.00
Loop 14950libgromacs_mpi.so.9.0.0lincs.cpp:290-292gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)Innermost8.618.611.031.003.3716.001.0010.006.254.004.001.190.254.00
Loop 835libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-63,simd_kernel_inner.h:69-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:518-518void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost8.498.491.021.001.001.091.14196.8186.3744.5044.5044.5041.0039.00
Loop 16801libgromacs_mpi.so.9.0.0bonded.cpp:2066-2066,bonded.cpp:2101-2101,bonded.cpp:2106-2106,bonded.cpp:2126-2126,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_simd_float.h:175-175,impl_x86_avx_512_simd_float.h:181-181,impl_x86_avx_512_simd_float.h:186-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:202-202,impl_x86_avx_512_simd_float.h:207-207,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:229-229,impl_x86_avx_512_simd_float.h:252-252,impl_x86_avx_512_simd_float.h:257-257,impl_x86_avx_512_simd_float.h:263-263,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:362-362,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,impl_x86_avx_512_simd_float.h:403-403,impl_x86_avx_512_simd_float.h:408-408,impl_x86_avx_512_simd_float.h:413-413,impl_x86_avx_512_simd_float.h:451-451,impl_x86_avx_512_simd_float.h:456-456,impl_x86_avx_512_simd_float.h:501-501std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Outermost7.847.840.941.031.001.031.60296.8093.68213.83207.17213.83208.39134.00
Loop 834libgromacs_mpi.so.9.0.0simd_load_store_functions.h:93-93,stl_iterator.h:1054-1054,stl_iterator.h:1182-1182,impl_x86_avx_512_util_float.h:375-375,impl_x86_avx_512_util_float.h:459-464,impl_x86_avx_512_util_float.h:468-471,impl_x86_avx_512_util_float.h:474-474,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:383-383,simd_kernel.h:273-275,simd_kernel.h:279-280,simd_kernel.h:298-299,simd_kernel.h:311-312,simd_kernel.h:388-388,simd_kernel.h:461-461,simd_kernel.h:468-468,simd_kernel.h:476-476,simd_kernel.h:482-482,simd_kernel.h:489-489,simd_kernel.h:497-497,simd_kernel.h:510-510,simd_kernel.h:518-518,simd_kernel.h:543-545void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost7.197.190.861.271.031.392.063868.6741.6741.1732.3340.0729.5420.00
Loop 14948libgromacs_mpi.so.9.0.0lincs.cpp:284-284,lincs.cpp:290-290,lincs.cpp:294-295gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)InBetween6.616.610.792.003.0814.452.1759.0910.234.332.171.410.302.00
Loop 17636libgromacs_mpi.so.9.0.0fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost4.794.790.581.001.008.001.0010.0012.502.002.002.000.252.00
Loop 17097libgromacs_mpi.so.9.0.0pairs.cpp:873-873,pairs.cpp:879-879,pairs.cpp:910-911,impl_x86_avx_512_util_float.h:68-68,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_util_float.h:194-201,impl_x86_avx_512_util_float.h:206-213,impl_x86_avx_512_util_float.h:284-291,impl_x86_avx_512_simd_float.h:181-181,impl_x86_avx_512_simd_float.h:186-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:202-202,impl_x86_avx_512_simd_float.h:207-207,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:451-451do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, int, t_forcerec const*, bool, gmx::StepWorkload const&, gmx_grppairener_t*, int*)Outermost4.654.650.561.021.091.664.10284.3345.45120.92118.83111.4373.0029.50
Loop 14926libgromacs_mpi.so.9.0.0lincs.cpp:845-845,lincs.cpp:856-857,arrayref.h:82-82,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_util_float.h:150-152,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:451-451.omp_outlined..37Single4.294.290.521.021.001.207.72177.4666.73251.00245.00251.00208.5332.50
Loop 14952libgromacs_mpi.so.9.0.0vectypes.h:122-122,lincs.cpp:376-391gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])Single4.174.170.501.001.115.001.43127.7811.115.005.004.501.003.50
Loop 1757libgromacs_mpi.so.9.0.0arrayref.h:82-82,pairlist_simd_2xmm.h:130-133,pairlist_simd_2xmm.h:140-159,pairlist_simd_2xmm.h:172-174,impl_x86_avx_512_simd4_float.h:128-128,impl_x86_avx_512_simd4_float.h:176-176,impl_x86_avx_512_simd4_float.h:197-200,impl_x86_avx_512_util_float.h:370-370,pairlist.cpp:226-226,pairlist.cpp:376-376,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:393-393.omp_outlined..9#0x65dd70Innermost3.963.960.481.061.181.491.37277.2443.849.589.008.136.447.00
Loop 1394libgromacs_mpi.so.9.0.0pme_spread.cpp:104-104,pme_spread.cpp:111-117,pme_spread.cpp:127-133,iterator_interface.hpp:305-305.omp_outlined.#0xc138b0Innermost3.923.930.471.001.626.241.78118.189.668.008.004.941.284.50
Loop 17635libgromacs_mpi.so.9.0.0fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost3.913.910.471.001.008.001.0010.0012.502.002.002.000.252.00
Loop 17095libgromacs_mpi.so.9.0.0cmath:464-464,functions.h:164-164,stl_vector.h:1169-1169,unique_ptr.h:173-173,pairs.cpp:125-159,pairs.cpp:616-644,pairs.cpp:658-664,pairs.cpp:673-697,pairs.cpp:724-724,pairs.cpp:752-754,pairs.cpp:781-781,pairs.cpp:812-814,pairs.cpp:822-834,vec.h:141-147,vec.h:167-173,vec.h:193-199,vec.h:270-272,vec.h:345-345do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, int, t_forcerec const*, bool, gmx::StepWorkload const&, gmx_grppairener_t*, int*)Single3.443.440.411.651.296.752.6157617.219.6761.3337.1747.699.0823.50
Loop 1751libgromacs_mpi.so.9.0.0stl_vector.h:919-919,stl_vector.h:1169-1169,stl_vector.h:1173-1173,stl_iterator.h:1028-1028,unique_ptr.h:173-173,pairlist_simd_2xmm.h:130-130,pairlist_simd_2xmm.h:174-174,pairlist_simd_2xmm.h:179-179,pairlist_simd_2xmm.h:185-185,pairlist_simd_2xmm.h:235-235,pairlist_simd_2xmm.h:246-246,pairlist.cpp:162-162,pairlist.cpp:1012-1012,pairlist.cpp:1041-1041,pairlist.cpp:1046-1046,pairlist.cpp:1051-1051,pairlist.cpp:1057-1057,pairlist.cpp:1086-1086,pairlist.cpp:1097-1097,pairlist.cpp:1108-1108,pairlist.cpp:3027-3027,pairlist.cpp:3081-3082,pairlist.cpp:3109-3113,pairlist.cpp:3451-3451,pairlist.cpp:3454-3454,pairlist.cpp:3458-3460,pairlist.cpp:3463-3465,pairlist.cpp:3468-3470,pairlist.cpp:3487-3489,pairlist.cpp:3494-3494,pairlist.cpp:3503-3505,pairlist.cpp:3509-3509,pairlist.cpp:3518-3520,pairlist.cpp:3550-3550,pairlist.cpp:3561-3561,pairlist.cpp:3568-3568,pairlist.cpp:3583-3583,pairlist.cpp:4104-4104,vector.tcc:504-504.omp_outlined..9#0x65dd70InBetween3.403.400.413.312.496.503.9410000128.3310.1641.3312.5016.586.3510.50
Loop 1763libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:3518-3520.omp_outlined..9#0x65dd70Innermost2.772.770.331.101.4913.541.4720.006.251.831.671.230.141.25
Loop 847libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,stl_vector.h:1064-1064,simd_diagonal_masker.h:140-144,impl_x86_avx_512_util_float.h:95-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:70-70,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:383-383,impl_x86_avx_512_simd_float.h:398-398,impl_x86_avx_512_simd_float.h:461-461,simd_kernel.h:468-471void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost2.172.170.261.001.001.061.08387.6783.96117.83117.50117.83111.02109.00
Loop 14921libgromacs_mpi.so.9.0.0lincs.cpp:966-966,lincs.cpp:977-978,lincs.cpp:992-992,arrayref.h:82-82,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-212,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:388-388,impl_x86_avx_512_simd_float.h:451-451.omp_outlined..37Innermost2.022.020.241.021.001.355.45168.5758.39117.17114.50117.1786.8521.50
Loop 1756libgromacs_mpi.so.9.0.0arrayref.h:82-82,pairlist_simd_2xmm.h:185-188,pairlist_simd_2xmm.h:195-214,pairlist_simd_2xmm.h:227-229,impl_x86_avx_512_simd4_float.h:128-128,impl_x86_avx_512_simd4_float.h:176-176,impl_x86_avx_512_simd4_float.h:197-200,impl_x86_avx_512_util_float.h:370-370,pairlist.cpp:226-226,pairlist.cpp:376-376,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:393-393.omp_outlined..9#0x65dd70Innermost1.771.770.211.151.341.791.54375.7335.488.227.176.134.595.33
Loop 17440libgromacs_mpi.so.9.0.0pme_solve.cpp:233-233,simd_memory.h:63-63,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:229-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:332-340,impl_x86_avx_512_simd_float.h:501-501solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost1.751.750.211.001.001.071.07196.0096.2515.5015.5015.5014.5314.50
Loop 17446libgromacs_mpi.so.9.0.0pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost1.731.730.211.003.067.261.0013.857.936.506.502.130.906.50
Loop 845libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,stl_vector.h:1064-1064,simd_diagonal_masker.h:140-144,impl_x86_avx_512_util_float.h:95-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:70-70,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-212,impl_x86_avx_512_simd_float.h:224-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:383-383,impl_x86_avx_512_simd_float.h:398-398,impl_x86_avx_512_simd_float.h:461-461,simd_kernel.h:489-492void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.701.700.201.001.001.041.06387.9684.76132.17132.00132.17127.03125.00
Loop 1603libgromacs_mpi.so.9.0.0atomdata.h:102-102,atomdata.cpp:1137-1143.omp_outlined..28Innermost1.681.680.201.001.088.422.2210.006.253.333.333.080.401.50
Loop 17098libgromacs_mpi.so.9.0.0pairs.cpp:879-894,pairs.cpp:902-904do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, int, t_forcerec const*, bool, gmx::StepWorkload const&, gmx_grppairener_t*, int*)Innermost1.651.650.201.221.167.331.8320.007.923.673.003.170.502.00
Loop 1323libgromacs_mpi.so.9.0.0atomdata.cpp:226-233copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single1.591.590.191.321.0011.381.5410.006.256.174.676.170.544.00
Loop 17303libgromacs_mpi.so.9.0.0pme_grid.cpp:303-303,pme_grid.cpp:309-309copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)Innermost1.591.590.191.001.001.331.331100.0050.002.672.672.672.002.00
Loop 15415libgromacs_mpi.so.9.0.0update.cpp:498-501,impl_x86_avx_512_util_float.h:316-320,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:197-202.omp_outlined..70Single1.491.490.181.111.001.101.48184.6286.5413.3312.0013.3312.179.00
Loop 14925libgromacs_mpi.so.9.0.0vectypes.h:181-181,lincs.cpp:1135-1137,arrayref.h:82-82.omp_outlined..37Innermost1.441.440.171.001.125.331.17122.2210.424.674.674.170.884.00
Loop 17441libgromacs_mpi.so.9.0.0pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost1.391.390.171.005.448.001.0016.677.5011.0011.002.021.3811.00
Loop 17443libgromacs_mpi.so.9.0.0pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost1.391.390.171.005.508.001.0016.677.5011.0011.002.001.3811.00
Loop 842libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-63,simd_kernel_inner.h:69-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-207,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:518-518void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.291.290.161.001.001.061.10196.0388.3462.5062.5062.5059.0057.00
Loop 16899libgromacs_mpi.so.9.0.0cmath:464-464,bonded.cpp:445-453,bonded.cpp:1030-1042,bonded.cpp:1049-1050,bonded.cpp:1059-1059,bonded.cpp:1067-1067,bonded.cpp:1073-1084,functions.h:164-164,functions.h:321-321,vec.h:141-147,vec.h:335-335std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Single1.211.210.151.311.586.131.54321.899.7622.1116.8314.003.6014.33
Loop 17308libgromacs_mpi.so.9.0.0pme_grid.cpp:402-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost1.111.110.131.001.001.332.671100.0050.002.672.672.672.001.00
Loop 14924libgromacs_mpi.so.9.0.0vectypes.h:181-181,lincs.cpp:1133-1137,arrayref.h:82-82.omp_outlined..37Outermost1.071.070.132.002.5710.882.83516.6710.425.672.832.210.522.00
Loop 16802libgromacs_mpi.so.9.0.0bonded.cpp:2072-2087std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Innermost1.071.070.132.081.009.822.25213.139.324.502.174.500.462.00
Loop 4234libgromacs_mpi.so.9.0.0threaded_force_buffer.cpp:78-78,stl_algobase.h:924-924,stl_iterator.h:1054-1054,stl_iterator.h:1091-1091,stl_iterator.h:1182-1182gmx::ThreadForceBuffer::clearForcesAndEnergies()Single1.051.050.131.001.002.008.001100.0050.008.008.008.004.001.00
Loop 841libgromacs_mpi.so.9.0.0simd_load_store_functions.h:70-70,simd_load_store_functions.h:93-93,stl_iterator.h:1054-1054,stl_iterator.h:1182-1182,impl_x86_avx_512_util_float.h:375-375,impl_x86_avx_512_util_float.h:459-464,impl_x86_avx_512_util_float.h:468-471,impl_x86_avx_512_util_float.h:474-474,impl_x86_avx_512_simd_float.h:57-57,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:348-352,impl_x86_avx_512_simd_float.h:383-383,simd_kernel.h:273-280,simd_kernel.h:298-299,simd_kernel.h:311-312,simd_kernel.h:333-333,simd_kernel.h:339-341,simd_kernel.h:349-349,simd_kernel.h:388-388,simd_kernel.h:461-461,simd_kernel.h:468-468,simd_kernel.h:476-476,simd_kernel.h:482-482,simd_kernel.h:489-489,simd_kernel.h:497-497,simd_kernel.h:510-510,simd_kernel.h:518-518,simd_kernel.h:543-545,simd_kernel.h:550-552,simd_kernel.h:555-555void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.990.990.121.271.081.552.1022859.4337.8254.6743.1750.6335.3626.00
Loop 15389libgromacs_mpi.so.9.0.0update.cpp:1703-1706,iterator_interface.hpp:305-305.omp_outlined..65Single0.950.950.111.001.005.652.0010.008.332.002.002.000.351.00
Loop 836libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-63,simd_kernel_inner.h:69-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,stl_vector.h:1064-1064,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:70-70,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:383-383,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:510-513void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.920.920.111.001.001.061.14194.9085.0144.5044.5044.5042.0039.00
Loop 15002libgromacs_mpi.so.9.0.0md_support.cpp:181-189,md_support.cpp:209-209,iterator_interface.hpp:305-305.omp_outlined..4Innermost0.890.890.111.061.292.201.27138.4621.633.173.002.461.442.50
Loop 15264libgromacs_mpi.so.9.0.0pbc_simd.h:90-100,settle.cpp:425-425,settle.cpp:657-657,stl_vector.h:1173-1173,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_util_float.h:150-152,impl_x86_avx_512_simd_float.h:181-191,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:372-372,impl_x86_avx_512_simd_float.h:388-388,impl_x86_avx_512_simd_float.h:451-451gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], bool*)Single0.880.880.111.011.001.002.87199.8496.71746.83738.00746.83745.83260.00
Loop 1764libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:3503-3505.omp_outlined..9#0x65dd70Innermost0.840.840.101.101.4913.541.4720.006.251.831.671.230.141.25
Loop 17436libgromacs_mpi.so.9.0.0pme_solve.cpp:233-233,pme_solve.cpp:340-340,pme_solve.cpp:385-385,pme_solve.cpp:390-392,pme_solve.cpp:401-407,pme_solve.cpp:411-411,pme_solve.cpp:416-416,pme_solve.cpp:420-420,pme_solve.cpp:431-431,pme_solve.cpp:440-440,pme_solve.cpp:456-458,pme_solve.cpp:472-472,pme_solve.cpp:485-485,pme_solve.cpp:498-498,pme_solve.cpp:521-530,pme_solve.cpp:533-542,pme_solve.cpp:554-554solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.820.820.102.171.031.345.121558242.6328.56133.0061.17128.6599.1626.00
Loop 17640libgromacs_mpi.so.9.0.0fft5d.cpp:849-849,fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.740.740.091.001.005.235.42210.009.6021.6721.6721.674.154.00
Loop 1753libgromacs_mpi.so.9.0.0new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:919-919,stl_vector.h:1189-1189,stl_vector.h:1194-1194,stl_vector.h:1758-1758,stl_vector.h:1761-1762,stl_iterator.h:1650-1650,stl_uninitialized.h:318-318,pairlist_simd_2xmm.h:237-237,pairlist_simd_2xmm.h:241-241,grid.h:239-239,pairlist.cpp:162-162,pairlist.cpp:963-963,vector.tcc:477-477,vector.tcc:502-504.omp_outlined..9#0x65dd70InBetween0.730.730.094.701.008.614.70217.1411.3821.174.5021.172.464.50
Loop 16803libgromacs_mpi.so.9.0.0bonded.cpp:2179-2179,bonded.cpp:2185-2185,bonded.cpp:2219-2219,bonded.cpp:2232-2232,bonded.cpp:2256-2256,impl_x86_avx_512_util_float.h:113-113,impl_x86_avx_512_simd_float.h:175-175,impl_x86_avx_512_simd_float.h:181-181,impl_x86_avx_512_simd_float.h:186-186,impl_x86_avx_512_simd_float.h:197-197,impl_x86_avx_512_simd_float.h:202-202,impl_x86_avx_512_simd_float.h:207-207,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:229-229,impl_x86_avx_512_simd_float.h:252-252,impl_x86_avx_512_simd_float.h:257-257,impl_x86_avx_512_simd_float.h:263-263,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:362-362,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:398-398,impl_x86_avx_512_simd_float.h:403-403,impl_x86_avx_512_simd_float.h:408-408,impl_x86_avx_512_simd_float.h:413-413,impl_x86_avx_512_simd_float.h:441-441,impl_x86_avx_512_simd_float.h:451-451,impl_x86_avx_512_simd_float.h:456-456,impl_x86_avx_512_simd_float.h:501-501std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Outermost0.610.610.071.031.001.021.54297.3394.40216.92210.33216.92212.32141.00
Loop 16791libgromacs_mpi.so.9.0.0bonded.cpp:1157-1170,bonded.cpp:1177-1178std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Innermost0.550.550.071.331.009.411.6720.007.233.332.503.330.352.00
Loop 16909libgromacs_mpi.so.9.0.0cmath:185-185,cmath:426-426,bonded.cpp:1913-1925,bonded.cpp:1993-1999,bonded.cpp:2007-2008std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Innermost0.550.550.071.301.187.822.2111.967.3514.3311.0012.171.836.50
Loop 4169libgromacs_mpi.so.9.0.0vec.h:141-147.omp_outlined..17Innermost0.490.490.061.041.082.006.111100.0050.009.178.838.504.581.50
Loop 1747libgromacs_mpi.so.9.0.0arrayref.h:82-82,pairlist.h:106-106,iterator_interface.hpp:459-459,pairlist.cpp:1330-1330,pairlist.cpp:1333-1333,pairlist.cpp:1341-1341,pairlist.cpp:1397-1399,pairlist.cpp:1406-1406,pairlist.cpp:1411-1411,pairlist.cpp:1416-1416,pairlist.cpp:1419-1423,pairlist.cpp:1428-1430.omp_outlined..9#0x65dd70InBetween0.450.450.051.001.007.021.79110.006.997.177.177.171.024.00
Loop 17437libgromacs_mpi.so.9.0.0pme_solve.cpp:556-560solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.420.430.051.001.301.373.251100.0058.336.506.505.004.752.00
Loop 17444libgromacs_mpi.so.9.0.0pme_solve.cpp:523-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.360.360.041.001.001.001.001100.0050.0022.0022.0022.0022.0022.00
Loop 14261libgromacs_mpi.so.9.0.0calcvir.cpp:61-61,calcvir.cpp:67-67calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])Single0.350.350.041.001.009.602.0010.006.259.009.009.000.944.50
Loop 3323libgromacs_mpi.so.9.0.0hashedmap.h:274-274,hashedmap.h:279-279,hashedmap.h:282-282,new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,localtopology.cpp:749-751,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:919-919,stl_vector.h:1064-1064,stl_vector.h:1189-1189,stl_vector.h:1758-1758,stl_vector.h:1761-1762,stl_uninitialized.h:1010-1011,arrayref.h:82-82,iterator_interface.hpp:459-459,ga2la.h:112-114,vector.tcc:504-504void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists*, int, int, int, gmx::ArrayRef)InBetween0.300.290.041.001.0011.152.57270.0010.9412.8312.8312.831.155.00
Loop 15412libgromacs_mpi.so.9.0.0vectypes.h:122-122,update.cpp:383-383,update.cpp:394-394,update.cpp:402-405.omp_outlined..70Single0.280.280.03NANANANANANANANANANANANA
Loop 1737libgromacs_mpi.so.9.0.0stl_construct.h:119-119,new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,gridset.h:171-171,smalloc.h:377-377,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:919-919,stl_vector.h:939-942,stl_vector.h:1064-1064,stl_vector.h:1169-1169,stl_vector.h:1173-1173,stl_vector.h:1189-1189,stl_vector.h:1194-1194,stl_vector.h:1228-1228,stl_vector.h:1758-1758,stl_vector.h:1761-1762,stl_vector.h:1794-1794,stl_vector.h:1798-1798,stl_algobase.h:911-911,stl_algobase.h:923-924,stl_algobase.h:1115-1115,stl_algobase.h:1120-1120,stl_iterator.h:1028-1028,stl_iterator.h:1101-1101,stl_iterator.h:1650-1650,stl_uninitialized.h:318-318,stl_uninitialized.h:602-602,stl_uninitialized.h:1009-1011,unique_ptr.h:173-173,listoflists.h:119-119,pairlist.h:102-102,impl_x86_avx_512_util_float.h:375-375,pairlist.cpp:1279-1280,pairlist.cpp:1376-1376,pairlist.cpp:1390-1390,pairlist.cpp:1496-1499,pairlist.cpp:1562-1562,pairlist.cpp:1568-1568,pairlist.cpp:1577-1580,pairlist.cpp:1584-1584,pairlist.cpp:1588-1588,pairlist.cpp:1592-1592,pairlist.cpp:1609-1609,pairlist.cpp:1752-1753,pairlist.cpp:2055-2055,pairlist.cpp:2082-2086,pairlist.cpp:2090-2096,pairlist.cpp:2099-2099,pairlist.cpp:2118-2119,pairlist.cpp:2126-2132,pairlist.cpp:2312-2317,pairlist.cpp:2386-2388,pairlist.cpp:2401-2401,pairlist.cpp:2410-2410,pairlist.cpp:3113-3113,pairlist.cpp:3402-3402,pairlist.cpp:3409-3409,pairlist.cpp:3417-3417,pairlist.cpp:3423-3423,pairlist.cpp:3428-3428,pairlist.cpp:3594-3594,pairlist.cpp:3600-3600,vector.tcc:450-450,vector.tcc:477-477,vector.tcc:502-504,vector.tcc:617-618,vector.tcc:623-623,vector.tcc:626-626,vector.tcc:640-640,vector.tcc:648-648,vector.tcc:678-680,impl_x86_avx_512_simd_float.h:57-57,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:181-181.omp_outlined..9#0x65dd70InBetween0.270.270.033.771.011.414.02118.6815.33174.6746.33173.20124.1143.50
Loop 14221libgromacs_mpi.so.9.0.0std_abs.h:76-76,calc_verletbuf.cpp:606-613,calc_verletbuf.cpp:642-654,calc_verletbuf.cpp:663-663,calc_verletbuf.cpp:798-798,calc_verletbuf.cpp:806-827,calc_verletbuf.cpp:835-849,functions.h:321-321,calc_verletbuf.h:263-269,calc_verletbuf.h:284-291,stl_vector.h:1064-1064energyDrift(gmx::ArrayRef, gmx_ffparams_t const*, float, pot_derivatives_t const&, pot_derivatives_t const&, pot_derivatives_t const&, float, float, float, int, float)Innermost0.260.270.031.101.717.471.1088.338.6530.8328.0017.984.1328.00
Loop 17449libgromacs_mpi.so.9.0.0pme_solve.cpp:233-233,simd_memory.h:63-63,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:197-202,impl_x86_avx_512_simd_float.h:212-212,impl_x86_avx_512_simd_float.h:229-229,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:279-279,impl_x86_avx_512_simd_float.h:332-340,impl_x86_avx_512_simd_float.h:501-501solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.250.250.03NANANANANANANANANANANANA
Loop 14251libgromacs_mpi.so.9.0.0pme_grid.cpp:537-539.omp_outlined..3#0xc01c30Innermost0.240.240.03NANANANANANANANANANANANA
Loop 3331libgromacs_mpi.so.9.0.0hashedmap.h:274-274,hashedmap.h:277-279,array:57-57,ifunc.h:240-240,localtopology.cpp:417-417,localtopology.cpp:421-424,localtopology.cpp:427-429,localtopology.cpp:437-439,localtopology.cpp:444-444,localtopology.cpp:447-447,localtopology.cpp:456-456,localtopology.cpp:461-462,localtopology.cpp:506-506,localtopology.cpp:509-509,localtopology.cpp:514-514,localtopology.cpp:570-573,localtopology.cpp:577-577,stl_vector.h:919-919,stl_vector.h:939-942,stl_vector.h:1046-1046,stl_vector.h:1064-1064,stl_vector.h:1794-1794,stl_vector.h:1798-1798,arrayref.h:72-72,ga2la.h:112-114,idef.h:243-247int assignInteractionsForAtom(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef const>, InteractionDefinitions*, int, gmx::DDBondedChecking)Outermost0.240.240.032.881.008.252.886528.478.9836.0012.5036.004.3612.50
Loop 1748libgromacs_mpi.so.9.0.0pairlist.h:102-102,pairlist.cpp:1341-1347.omp_outlined..9#0x65dd70Innermost0.240.240.03NANANANANANANANANANANANA
Loop 17325libgromacs_mpi.so.9.0.0pme_grid.cpp:440-442wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.240.240.03NANANANANANANANANANANANA
Loop 1428libgromacs_mpi.so.9.0.0cmath:1269-1269,mdatoms.cpp:268-268,mdatoms.cpp:276-276,mdatoms.cpp:282-282,mdatoms.cpp:286-290,mdatoms.cpp:308-310,mdatoms.cpp:316-320,mdatoms.cpp:325-346,mdatoms.cpp:351-351,mdatoms.cpp:359-359,mdatoms.cpp:363-363,mdatoms.cpp:368-368,mdatoms.cpp:371-371,mdatoms.cpp:375-382,mdatoms.cpp:388-402,mdatoms.cpp:408-410,mdatoms.cpp:413-429,mdatoms.cpp:432-438,vectypes.h:120-120,stl_vector.h:919-919,stl_vector.h:1046-1046,stl_vector.h:1064-1064,atoms.h:375-375,atoms.h:381-381,stl_iterator.h:1028-1028,stl_iterator.h:1166-1166,arrayref.h:260-260,iterator_interface.hpp:305-305,iterator_interface.hpp:459-459,mtop_lookup.h:118-118,mtop_lookup.h:158-159.omp_outlined.#0xb09d40Outermost0.240.240.031.711.895.971.7110000128.228.6373.6743.0039.0012.3543.00
Loop 16908libgromacs_mpi.so.9.0.0bonded.cpp:1979-1984,bonded.cpp:1987-1987,bonded.cpp:1993-1993,bonded.cpp:2007-2007,bonded.cpp:2010-2011std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Outermost0.230.230.03NANANANANANANANANANANANA
Loop 17305libgromacs_mpi.so.9.0.0pme_grid.cpp:395-395,pme_grid.cpp:400-402copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Outermost0.220.220.03NANANANANANANANANANANANA
Loop 1778libgromacs_mpi.so.9.0.0stl_vector.h:1046-1046,pairlist.cpp:2082-2086.omp_outlined..9#0x65dd70Innermost0.200.200.02NANANANANANANANANANANANA
Loop 1750libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:1279-1279,pairlist.cpp:3382-3382,pairlist.cpp:3428-3440,pairlist.cpp:3446-3446,pairlist.cpp:3451-3451.omp_outlined..9#0x65dd70InBetween0.190.190.021.471.527.302.4710000124.177.367.835.335.171.073.17
Loop 1776libgromacs_mpi.so.9.0.0stl_vector.h:1046-1046,pairlist.cpp:2092-2096.omp_outlined..9#0x65dd70Innermost0.190.190.02NANANANANANANANANANANANA
Loop 17637libgromacs_mpi.so.9.0.0fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.170.170.02NANANANANANANANANANANANA
Loop 17442libgromacs_mpi.so.9.0.0pme_solve.cpp:535-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.170.170.02NANANANANANANANANANANANA
Loop 1735libgromacs_mpi.so.9.0.0functions.h:321-321,stl_vector.h:1064-1064,grid.h:256-256,pairlist.cpp:254-254,pairlist.cpp:279-280,pairlist.cpp:283-283,pairlist.cpp:289-291,pairlist.cpp:3337-3337,pairlist.cpp:3342-3343,pairlist.cpp:3349-3353,pairlist.cpp:3363-3363.omp_outlined..9#0x65dd70InBetween0.140.140.021.711.432.194.56112.2010.9813.678.009.586.253.00
Loop 15303libgromacs_mpi.so.9.0.0iterator_interface.hpp:305-305,sim_util.cpp:151-151,vec.h:141-147.omp_outlined..73Single0.140.140.021.331.235.572.67128.5711.612.672.002.170.481.00
Loop 1797libgromacs_mpi.so.9.0.0grid.cpp:416-421Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)Single0.130.130.021.001.0015.522.13160.006.625.335.335.330.342.50
Loop 14914libgromacs_mpi.so.9.0.0lincs.cpp:1265-1273.omp_outlined..37Single0.130.130.02NANANANANANANANANANANANA
Loop 17642libgromacs_mpi.so.9.0.0fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.120.120.01NANANANANANANANANANANANA
Loop 1744libgromacs_mpi.so.9.0.0listoflists.h:145-146,iterator_interface.hpp:459-459,pairlist.cpp:1390-1394,pairlist.cpp:1397-1397.omp_outlined..9#0x65dd70InBetween0.120.120.011.001.006.672.08230.006.254.174.174.170.632.00
Loop 843libgromacs_mpi.so.9.0.0simd_load_store_functions.h:109-109,simd_kernel_inner.h:63-63,simd_kernel_inner.h:69-69,simd_kernel_inner.h:225-225,simd_kernel_inner.h:275-275,stl_vector.h:1064-1064,impl_x86_avx_512_util_float.h:96-98,impl_x86_avx_512_util_float.h:370-370,impl_x86_avx_512_simd_float.h:70-70,impl_x86_avx_512_simd_float.h:181-186,impl_x86_avx_512_simd_float.h:197-207,impl_x86_avx_512_simd_float.h:224-224,impl_x86_avx_512_simd_float.h:269-269,impl_x86_avx_512_simd_float.h:367-367,impl_x86_avx_512_simd_float.h:383-383,impl_x86_avx_512_simd_float.h:398-398,simd_kernel.h:510-513void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.120.120.01NANANANANANANANANANANANA
Loop 1793libgromacs_mpi.so.9.0.0grid.cpp:825-836Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)Innermost0.120.120.01NANANANANANANANANANANANA
Loop 16804libgromacs_mpi.so.9.0.0bonded.cpp:2185-2194,bonded.cpp:2201-2204,bonded.cpp:2213-2213std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Innermost0.120.120.01NANANANANANANANANANANANA
Loop 4163libgromacs_mpi.so.9.0.0bitmask.h:154-154,array:57-57,threaded_force_buffer.cpp:171-171,threaded_force_buffer.cpp:182-186,threaded_force_buffer.cpp:190-190,threaded_force_buffer.cpp:193-197,threaded_force_buffer.cpp:200-200,threaded_force_buffer.cpp:207-207,stl_vector.h:1169-1169,unique_ptr.h:173-173,vec.h:147-147.omp_outlined..17Outermost0.120.120.012.691.0013.003.2558655.2629.7726.009.6726.002.008.00
Loop 16807libgromacs_mpi.so.9.0.0bonded.cpp:196-202,bonded.cpp:2290-2298,bonded.cpp:2307-2327float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Single0.100.100.01NANANANANANANANANANANANA
Loop 17300libgromacs_mpi.so.9.0.0pme_grid.cpp:301-303copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)InBetween0.100.100.01NANANANANANANANANANANANA
Loop 17447libgromacs_mpi.so.9.0.0pme_solve.cpp:487-495solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.100.100.01NANANANANANANANANANANANA
Loop 1532libgromacs_mpi.so.9.0.0redistribute.cpp:347-358,redistribute.cpp:364-366,redistribute.cpp:371-375,redistribute.cpp:387-389,redistribute.cpp:394-398,redistribute.cpp:411-411,redistribute.cpp:414-414,redistribute.cpp:419-419,vec.h:141-147,vec.h:193-199.omp_outlined.#0x6c63e0InBetween0.100.100.01NANANANANANANANANANANANA
Loop 17572libgromacs_mpi.so.9.0.0fft.cpp:115-123gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*)Single0.090.090.01NANANANANANANANANANANANA
Loop 2671libgromacs_mpi.so.9.0.0simd_prune_kernel.cpp:106-108,simd_prune_kernel.cpp:111-113,simd_prune_kernel.cpp:144-144,simd_prune_kernel.cpp:210-213void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)Outermost0.090.090.011.011.001.711.58323.5524.607.397.337.394.324.67
Loop 14923libgromacs_mpi.so.9.0.0lincs.cpp:1146-1148,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:197-197.omp_outlined..37Single0.090.090.01NANANANANANANANANANANANA
Loop 1795libgromacs_mpi.so.9.0.0grid.cpp:1070-1072,grid.cpp:1078-1078,grid.cpp:1084-1089,stl_vector.h:1046-1046,arrayref.h:72-72Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)Innermost0.080.090.01NANANANANANANANANANANANA
Loop 1773libgromacs_mpi.so.9.0.0stl_vector.h:1046-1046,pairlist.cpp:2099-2101.omp_outlined..9#0x65dd70Innermost0.080.080.01NANANANANANANANANANANANA
Loop 3338libgromacs_mpi.so.9.0.0localtopology.cpp:509-514,ga2la.h:114-114int assignInteractionsForAtom(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef const>, InteractionDefinitions*, int, gmx::DDBondedChecking)Innermost0.080.080.01NANANANANANANANANANANANA
Loop 3315libgromacs_mpi.so.9.0.0localtopology.cpp:109-112,localtopology.cpp:658-658,localtopology.cpp:661-666,localtopology.cpp:681-688,localtopology.cpp:693-693,localtopology.cpp:698-701,stl_vector.h:1064-1064,arrayref.h:85-85,stl_algo.h:568-568,stl_algo.h:573-573,range.h:84-84,range.h:88-88int make_bondeds_zone(gmx_reverse_top_t const&, gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector > const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef const>, t_iparams const*, InteractionDefinitions*, int, gmx::Range const&)Outermost0.080.080.01NANANANANANANANANANANANA
Loop 14922libgromacs_mpi.so.9.0.0lincs.cpp:1205-1207,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:181-181,impl_x86_avx_512_simd_float.h:197-197.omp_outlined..37Innermost0.070.070.01NANANANANANANANANANANANA
Loop 1415libgromacs_mpi.so.9.0.0bitmask.h:136-136,manage_threading.cpp:365-367,stl_vector.h:1046-1046,threaded_force_buffer.h:110-110.omp_outlined.#0xbe6fe0Innermost0.070.070.01NANANANANANANANANANANANA
Loop 3138libgromacs_mpi.so.9.0.0hashedmap.h:274-274,hashedmap.h:279-279,hashedmap.h:282-282,stl_construct.h:119-119,new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,domdec_constraints.cpp:310-310,domdec_constraints.cpp:314-316,domdec_constraints.cpp:322-322,domdec_constraints.cpp:325-336,domdec_constraints.cpp:347-347,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:919-919,stl_vector.h:939-939,stl_vector.h:942-942,stl_vector.h:1046-1046,stl_vector.h:1064-1064,stl_vector.h:1758-1758,stl_vector.h:1761-1762,stl_vector.h:1794-1794,stl_vector.h:1798-1798,stl_algobase.h:924-924,stl_algobase.h:1120-1120,stl_uninitialized.h:1009-1011,arrayref.h:72-72,arrayref.h:82-82,listoflists.h:145-145,constr.h:287-287,iterator_interface.hpp:459-459,ga2la.h:112-114,ga2la.h:126-126,idef.h:232-232,idef.h:235-235,vector.tcc:112-112,vector.tcc:117-117,vector.tcc:464-464,vector.tcc:502-504,vector.tcc:617-618,vector.tcc:623-623,vector.tcc:626-626,vector.tcc:648-648,vector.tcc:678-680atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)InBetween0.070.070.01NANANANANANANANANANANANA
Loop 16910libgromacs_mpi.so.9.0.0cmath:185-185,cmath:426-426,bonded.cpp:2960-2971,bonded.cpp:2985-2987,bonded.cpp:2994-3032std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)Single0.070.070.01NANANANANANANANANANANANA
Loop 1766libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:291-293.omp_outlined..9#0x65dd70Innermost0.060.060.01NANANANANANANANANANANANA
Loop 1769libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:282-286.omp_outlined..9#0x65dd70Innermost0.060.060.01NANANANANANANANANANANANA
Loop 1808libgromacs_mpi.so.9.0.0vectypes.h:122-122,grid.cpp:1243-1244,grid.cpp:1274-1276,grid.cpp:1286-1287,grid.cpp:1309-1315,arrayref.h:82-82Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range, gmx::ArrayRef const>, int, int const*, int, int, gmx::ArrayRef, gmx::ArrayRef)Single0.060.060.01NANANANANANANANANANANANA
Loop 1567libgromacs_mpi.so.9.0.0domdec_constraints.cpp:206-210,domdec_constraints.cpp:215-217,domdec_constraints.cpp:226-229,domdec_constraints.cpp:236-236,domdec_constraints.cpp:240-242,stl_vector.h:919-919,stl_vector.h:939-942,stl_vector.h:1046-1046,stl_vector.h:1064-1064,stl_vector.h:1794-1794,stl_vector.h:1798-1798,stl_uninitialized.h:1010-1010,arrayref.h:82-82,mtop_lookup.h:118-118,ga2la.h:114-114,idef.h:232-235.omp_outlined.#0x69eab0InBetween0.060.060.01NANANANANANANANANANANANA
Loop 1419libgromacs_mpi.so.9.0.0vectypes.h:122-122,stl_vector.h:1046-1046,iterator_interface.hpp:305-305,vcm.cpp:143-154,vcm.cpp:188-206,vcm.cpp:214-215,vec.h:419-421.omp_outlined.#0xb45160Single0.060.060.01NANANANANANANANANANANANA
Loop 17454libgromacs_mpi.so.9.0.0pme_solve.cpp:458-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.060.060.01NANANANANANANANANANANANA
Loop 17323libgromacs_mpi.so.9.0.0pme_grid.cpp:438-440wrap_periodic_pmegrid(gmx_pme_t const*, float*)InBetween0.060.060.01NANANANANANANANANANANANA
Loop 1577libgromacs_mpi.so.9.0.0domdec_constraints.cpp:226-236,ga2la.h:114-114.omp_outlined.#0x69eab0Innermost0.060.060.01NANANANANANANANANANANANA
Loop 17573libgromacs_mpi.so.9.0.0fft.cpp:132-140gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)Single0.060.060.01NANANANANANANANANANANANA
Loop 17456libgromacs_mpi.so.9.0.0pme_solve.cpp:442-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.050.050.01NANANANANANANANANANANANA
Loop 4170libgromacs_mpi.so.9.0.0vec.h:141-147.omp_outlined..17Innermost0.050.050.01NANANANANANANANANANANANA
Loop 1416libgromacs_mpi.so.9.0.0bitmask.h:136-136,manage_threading.cpp:365-367,stl_vector.h:1046-1046,threaded_force_buffer.h:110-110.omp_outlined.#0xbe6fe0Innermost0.050.050.01NANANANANANANANANANANANA
Loop 14892libgromacs_mpi.so.9.0.0lincs.cpp:1305-1307,lincs.cpp:1316-1316,lincs.cpp:1326-1326,lincs.cpp:1336-1338,lincs.cpp:1341-1341.omp_outlined..29InBetween0.050.050.01NANANANANANANANANANANANA
Loop 1745libgromacs_mpi.so.9.0.0arrayref.h:82-82,pairlist.h:106-106,iterator_interface.hpp:459-459,pairlist.cpp:1330-1330,pairlist.cpp:1333-1333,pairlist.cpp:1341-1341,pairlist.cpp:1397-1399,pairlist.cpp:1406-1406,pairlist.cpp:1416-1416,pairlist.cpp:1419-1423,pairlist.cpp:1428-1430.omp_outlined..9#0x65dd70InBetween0.050.050.01NANANANANANANANANANANANA
Loop 17896libgromacs_mpi.so.9.0.0new_allocator.h:111-111,new_allocator.h:127-127,new_allocator.h:145-145,state.h:250-250,state.h:256-256,arrayrefwithpadding.h:101-101,arrayrefwithpadding.h:108-108,arrayrefwithpadding.h:155-155,nrnb.h:188-188,checkpointhandler.h:107-109,checkpointhandler.h:125-127,checkpointhandler.h:132-132,optional:118-118,move.h:205-205,commrec.h:189-189,awh.h:256-256,wallcycle.h:391-392,wallcycle.h:397-400,wallcycle.h:411-411,wallcycle.h:416-416,wallcycle.h:423-426,wallcycle.h:431-431,wallcycle.h:459-459,wallcycle.h:464-464,wallcycle.h:480-480,wallcycle.h:487-493,wallcycle.h:498-498,wallcycle.h:504-504,std_function.h:247-247,std_function.h:588-588,stat.h:79-81,group.h:167-167,stophandler.h:102-102,stophandler.h:153-153,stophandler.h:159-159,stophandler.h:177-179,md.cpp:232-232,md.cpp:337-337,md.cpp:527-527,md.cpp:853-853,md.cpp:856-858,md.cpp:862-865,md.cpp:868-878,md.cpp:881-881,md.cpp:884-887,md.cpp:890-890,md.cpp:893-896,md.cpp:899-902,md.cpp:905-905,md.cpp:909-909,md.cpp:912-912,md.cpp:919-919,md.cpp:927-930,md.cpp:936-938,md.cpp:941-946,md.cpp:957-959,md.cpp:964-969,md.cpp:972-972,md.cpp:975-975,md.cpp:979-981,md.cpp:989-995,md.cpp:998-998,md.cpp:1001-1003,md.cpp:1006-1006,md.cpp:1021-1023,md.cpp:1028-1030,md.cpp:1033-1033,md.cpp:1036-1039,md.cpp:1042-1044,md.cpp:1047-1047,md.cpp:1053-1065,md.cpp:1074-1074,md.cpp:1079-1079,md.cpp:1084-1084,md.cpp:1088-1090,md.cpp:1096-1097,md.cpp:1101-1103,md.cpp:1110-1111,md.cpp:1114-1120,md.cpp:1126-1133,md.cpp:1136-1143,md.cpp:1151-1151,md.cpp:1156-1157,md.cpp:1160-1160,md.cpp:1166-1169,md.cpp:1173-1183,md.cpp:1187-1188,md.cpp:1191-1191,md.cpp:1194-1208,md.cpp:1212-1213,md.cpp:1217-1218,md.cpp:1222-1222,md.cpp:1225-1225,md.cpp:1238-1240,md.cpp:1248-1263,md.cpp:1268-1272,md.cpp:1275-1276,md.cpp:1284-1286,md.cpp:1289-1289,md.cpp:1292-1295,md.cpp:1299-1301,md.cpp:1320-1320,md.cpp:1326-1326,md.cpp:1329-1331,md.cpp:1337-1337,md.cpp:1343-1353,md.cpp:1356-1358,md.cpp:1364-1369,md.cpp:1373-1377,md.cpp:1389-1393,md.cpp:1400-1400,md.cpp:1403-1407,md.cpp:1411-1415,md.cpp:1418-1418,md.cpp:1423-1423,md.cpp:1426-1426,md.cpp:1429-1432,md.cpp:1437-1439,md.cpp:1445-1445,md.cpp:1453-1453,md.cpp:1456-1461,md.cpp:1469-1475,md.cpp:1478-1486,md.cpp:1500-1502,md.cpp:1505-1506,md.cpp:1511-1511,md.cpp:1515-1520,md.cpp:1524-1527,md.cpp:1543-1543,md.cpp:1546-1546,md.cpp:1551-1551,md.cpp:1555-1560,md.cpp:1566-1566,md.cpp:1571-1576,md.cpp:1579-1580,md.cpp:1586-1586,md.cpp:1589-1590,md.cpp:1593-1596,md.cpp:1601-1603,md.cpp:1615-1615,md.cpp:1618-1620,md.cpp:1623-1627,md.cpp:1630-1632,md.cpp:1639-1639,md.cpp:1642-1645,md.cpp:1649-1649,md.cpp:1652-1652,md.cpp:1655-1660,md.cpp:1663-1667,md.cpp:1670-1673,md.cpp:1676-1680,md.cpp:1683-1688,md.cpp:1691-1693,md.cpp:1696-1696,md.cpp:1700-1700,md.cpp:1703-1705,md.cpp:1712-1719,md.cpp:1723-1728,md.cpp:1739-1741,md.cpp:1744-1745,md.cpp:1748-1751,md.cpp:1759-1762,md.cpp:1766-1766,md.cpp:1776-1790,md.cpp:1798-1808,md.cpp:1811-1811,md.cpp:1814-1815,md.cpp:1819-1823,md.cpp:1837-1837,md.cpp:1841-1841,md.cpp:1845-1855,md.cpp:1861-1863,md.cpp:1867-1868,md.cpp:1871-1880,md.cpp:1887-1887,md.cpp:1892-1892,md.cpp:1895-1895,md.cpp:1900-1910,md.cpp:1914-1920,md.cpp:1929-1931,md.cpp:1934-1934,md.cpp:1937-1940,md.cpp:1943-1947,md.cpp:1950-1951,md.cpp:1954-1954,md.cpp:1959-1959,md.cpp:1962-1964,md.cpp:1968-1968,md.cpp:1971-1981,md.cpp:1985-1985,md.cpp:1988-1988,md.cpp:1991-1991,md.cpp:1994-1994,md.cpp:1997-1999,md.cpp:2002-2004,md.cpp:2010-2010,md.cpp:2014-2018,md.cpp:2021-2027,md.cpp:2034-2037,md.cpp:2043-2045,md.cpp:2048-2050,md.cpp:2056-2056,md.cpp:2059-2059,md.cpp:2062-2066,md.cpp:2069-2069,md.cpp:2085-2086,md.cpp:2096-2099,md.cpp:2109-2111,md.cpp:2114-2117,md.cpp:2121-2123,md.cpp:2133-2133,md.cpp:2136-2136,boxmatrix.h:178-179,boxmatrix.h:184-190,boxmatrix.h:193-193,shared_ptr_base.h:1296-1296,stl_vector.h:98-98,stl_vector.h:335-335,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:361-363,stl_vector.h:557-557,stl_vector.h:919-919,stl_vector.h:1064-1064,stl_vector.h:1169-1169,stl_vector.h:1173-1173,stl_algobase.h:430-432,stl_iterator.h:1028-1028,stl_iterator.h:1037-1037,stl_iterator.h:1166-1166,stl_iterator.h:1182-1182,arrayref.h:72-72,arrayref.h:180-180,arrayref.h:319-319,mdspan.h:170-170,unique_ptr.h:173-173,unique_ptr.h:436-436,cyclecounter.h:182-182,cyclecounter.h:186-188,resethandler.h:130-132,resethandler.h:135-135,resethandler.h:163-165,resethandler.h:169-169,vec.h:204-206,vec.h:328-328gmx::LegacySimulator::do_md()Outermost0.050.050.01NANANANANANANANANANANANA
Loop 1800libgromacs_mpi.so.9.0.0vectypes.h:122-122,grid.cpp:330-330,grid.cpp:336-336,grid.cpp:354-354,grid.cpp:363-363,grid.cpp:372-375,grid.cpp:386-386,grid.cpp:398-398,grid.cpp:405-408,arrayref.h:82-82Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)Outermost0.050.050.01NANANANANANANANANANANANA
Loop 1599libgromacs_mpi.so.9.0.0stl_vector.h:1064-1064,stl_vector.h:1169-1169,grid.h:262-266,atomdata.cpp:973-982.omp_outlined.Innermost0.050.050.01NANANANANANANANANANANANA
Loop 17328libgromacs_mpi.so.9.0.0pme_grid.cpp:502-504unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.050.050.01NANANANANANANANANANANANA
Loop 1746libgromacs_mpi.so.9.0.0pairlist.h:102-102,pairlist.cpp:1341-1347.omp_outlined..9#0x65dd70Innermost0.040.040.01NANANANANANANANANANANANA
Loop 1767libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:282-286.omp_outlined..9#0x65dd70Innermost0.040.040.00NANANANANANANANANANANANA
Loop 1736libgromacs_mpi.so.9.0.0ishift.h:62-62,functions.h:321-321,pairlist.cpp:254-254,pairlist.cpp:279-280,pairlist.cpp:283-283,pairlist.cpp:289-291,pairlist.cpp:3369-3375,pairlist.cpp:3378-3378,pairlist.cpp:3382-3384,pairlist.cpp:3390-3392,pairlist.cpp:3402-3402.omp_outlined..9#0x65dd70InBetween0.040.040.00NANANANANANANANANANANANA
Loop 1768libgromacs_mpi.so.9.0.0functions.h:321-321,pairlist.cpp:291-293.omp_outlined..9#0x65dd70Innermost0.040.040.00NANANANANANANANANANANANA
Loop 17450libgromacs_mpi.so.9.0.0pme_solve.cpp:474-474solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.030.00NANANANANANANANANANANANA
Loop 17638libgromacs_mpi.so.9.0.0fft5d.cpp:823-825,fft5d.cpp:833-833,fft5d.cpp:845-845,fft5d.cpp:849-849fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.030.030.00NANANANANANANANANANANANA
Loop 17316libgromacs_mpi.so.9.0.0pme_grid.cpp:453-455wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.030.030.00NANANANANANANANANANANANA
Loop 17310libgromacs_mpi.so.9.0.0pme_grid.cpp:469-471wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.030.030.00NANANANANANANANANANANANA
Loop 3618libgromacs_mpi.so.9.0.0reversetopology.cpp:141-146globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)Single0.030.030.00NANANANANANANANANANANANA
Loop 3319libgromacs_mpi.so.9.0.0localtopology.cpp:738-738,localtopology.cpp:742-742,localtopology.cpp:745-749,localtopology.cpp:771-771,localtopology.cpp:776-776,localtopology.cpp:788-788,predefined_ops.h:270-270,stl_vector.h:1064-1064,stl_algobase.h:2065-2067,stl_algobase.h:2086-2086,stl_algobase.h:2089-2089,stl_algobase.h:2094-2094,stl_algobase.h:2099-2099,arrayref.h:82-82,arrayref.h:85-85,arrayref.h:260-260,listoflists.h:145-146,iterator_interface.hpp:305-305,iterator_interface.hpp:459-459void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists*, int, int, int, gmx::ArrayRef)Outermost0.030.030.00NANANANANANANANANANANANA
Loop 3548libgromacs_mpi.so.9.0.0partition.cpp:647-649,ga2la.h:101-101gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.030.030.00NANANANANANANANANANANANA
Loop 3502libgromacs_mpi.so.9.0.0arrayref.h:82-82,partition.cpp:2522-2524gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.030.030.00NANANANANANANANANANANANA
Loop 17634libgromacs_mpi.so.9.0.0fft5d.cpp:912-912,fft5d.cpp:916-916fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.030.030.00NANANANANANANANANANANANA
Loop 14249libgromacs_mpi.so.9.0.0pme_grid.cpp:535-537.omp_outlined..3#0xc01c30InBetween0.030.030.00NANANANANANANANANANANANA
Loop 3136libgromacs_mpi.so.9.0.0domdec_constraints.cpp:286-290,domdec_constraints.cpp:297-297,domdec_constraints.cpp:310-310,stl_vector.h:919-919,stl_vector.h:1046-1046,stl_vector.h:1064-1064,stl_uninitialized.h:1010-1010,arrayref.h:82-82,listoflists.h:145-146,iterator_interface.hpp:459-459,mtop_lookup.h:98-98atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)Outermost0.030.030.00NANANANANANANANANANANANA
Loop 3488libgromacs_mpi.so.9.0.0arrayref.h:82-82,partition.cpp:2522-2524gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.020.020.00NANANANANANANANANANANANA
Loop 14871libgromacs_mpi.so.9.0.0lincs.cpp:1823-1823,lincs.cpp:1826-1833,lincs.cpp:1838-1840,lincs.cpp:1843-1843,lincs.cpp:1867-1867,lincs.cpp:1901-1901,lincs.cpp:1919-1919,lincs.cpp:1924-1924,lincs.cpp:1957-1957,lincs.cpp:1961-1961,lincs.cpp:1964-1964,lincs.cpp:1969-1976,lincs.cpp:2148-2148,lincs.cpp:2167-2169,lincs.cpp:2174-2180,lincs.cpp:2184-2184,lincs.cpp:2189-2191,lincs.cpp:2196-2196,lincs.cpp:2201-2201,stl_vector.h:1046-1046,stl_vector.h:1064-1064,arrayref.h:82-82,listoflists.h:145-146,iterator_interface.hpp:459-459gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const*, gmx::Lincs*)InBetween0.020.020.00NANANANANANANANANANANANA
Loop 1530libgromacs_mpi.so.9.0.0vectypes.h:122-122,redistribute.cpp:74-74,redistribute.cpp:80-80,redistribute.cpp:290-290,redistribute.cpp:293-296,redistribute.cpp:303-306,redistribute.cpp:318-318,redistribute.cpp:341-341,redistribute.cpp:347-347,redistribute.cpp:377-378,redistribute.cpp:400-401,redistribute.cpp:428-428,redistribute.cpp:642-642,arrayref.h:82-82,vec.h:141-143,vec.h:193-195,vec.h:204-206.omp_outlined.#0x6c63e0Outermost0.020.020.00NANANANANANANANANANANANA
Loop 3336libgromacs_mpi.so.9.0.0localtopology.cpp:506-514,ga2la.h:114-114int assignInteractionsForAtom(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef const>, InteractionDefinitions*, int, gmx::DDBondedChecking)Innermost0.020.020.00NANANANANANANANANANANANA
Loop 4167libgromacs_mpi.so.9.0.0threaded_force_buffer.cpp:200-200,vec.h:141-147.omp_outlined..17Innermost0.020.020.00NANANANANANANANANANANANA
Loop 17633libgromacs_mpi.so.9.0.0fft5d.cpp:908-912,fft5d.cpp:916-916fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.020.020.00NANANANANANANANANANANANA
Loop 3499libgromacs_mpi.so.9.0.0arrayref.h:82-82,partition.cpp:2522-2524gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.020.020.00NANANANANANANANANANANANA
Loop 1775libgromacs_mpi.so.9.0.0stl_vector.h:1046-1046,pairlist.cpp:2092-2096.omp_outlined..9#0x65dd70Innermost0.020.020.00NANANANANANANANANANANANA
Loop 1777libgromacs_mpi.so.9.0.0stl_vector.h:1046-1046,pairlist.cpp:2082-2086.omp_outlined..9#0x65dd70Innermost0.020.020.00NANANANANANANANANANANANA
Loop 1821libgromacs_mpi.so.9.0.0grid.cpp:1466-1470,grid.h:262-262,range.h:84-84Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)Single0.020.020.00NANANANANANANANANANANANA
Loop 14275libgromacs_mpi.so.9.0.0constr.cpp:910-910,constr.cpp:917-921gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)Single0.020.020.00NANANANANANANANANANANANA
Loop 3316libgromacs_mpi.so.9.0.0localtopology.cpp:104-104,arrayref.h:82-85,stl_algo.h:568-573int make_bondeds_zone(gmx_reverse_top_t const&, gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector > const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef const>, t_iparams const*, InteractionDefinitions*, int, gmx::Range const&)Innermost0.020.020.00NANANANANANANANANANANANA
Loop 1433libgromacs_mpi.so.9.0.0lincs.cpp:1986-1992,lincs.cpp:1997-1997,lincs.cpp:2000-2000,lincs.cpp:2009-2009,lincs.cpp:2012-2012,lincs.cpp:2260-2260,stl_vector.h:1046-1046,stl_vector.h:1064-1064,stl_vector.h:1173-1173,stl_algobase.h:1515-1515,stl_iterator.h:1028-1028,stl_iterator.h:1091-1091,stl_iterator.h:1182-1182,stl_iterator.h:1271-1271,listoflists.h:145-146,iterator_interface.hpp:459-459,stl_algo.h:1952-1957.omp_outlined.#0xb00250InBetween0.020.020.00NANANANANANANANANANANANA
Loop 1774libgromacs_mpi.so.9.0.0stl_vector.h:1046-1046,pairlist.cpp:2099-2101.omp_outlined..9#0x65dd70Innermost0.010.010.00NANANANANANANANANANANANA
Loop 3614libgromacs_mpi.so.9.0.0array:57-57,redistribute.cpp:112-123,stl_vector.h:1046-1046,stl_vector.h:1064-1064,updategroupscog.h:116-116,unique_ptr.h:173-173,vec.h:204-206dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*)Single0.010.010.00NANANANANANANANANANANANA
Loop 1792libgromacs_mpi.so.9.0.0grid.cpp:818-818,grid.cpp:825-825,grid.cpp:841-845,grid.cpp:851-859,grid.cpp:863-863,grid.cpp:866-870Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)Outermost0.010.010.00NANANANANANANANANANANANA
Loop 1790libgromacs_mpi.so.9.0.0grid.cpp:923-925Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)Single0.010.010.00NANANANANANANANANANANANA
Loop 1770libgromacs_mpi.so.9.0.0bitmask.h:142-142,functions.h:321-321,stl_vector.h:919-919,stl_vector.h:1046-1046,stl_algobase.h:924-924,pairlist.cpp:3296-3296,pairlist.cpp:3308-3308,pairlist.cpp:3315-3315,pairlist.cpp:3318-3323,pairlist.cpp:3326-3326,pairlist.cpp:3330-3332,pairlist.cpp:3335-3337,pairlist.cpp:3621-3623,pairlist.cpp:4104-4104.omp_outlined..9#0x65dd70InBetween0.010.010.00NANANANANANANANANANANANA
Loop 1801libgromacs_mpi.so.9.0.0vectypes.h:122-122,grid.cpp:386-388,arrayref.h:82-82Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)Innermost0.010.010.00NANANANANANANANANANANANA
Loop 1569libgromacs_mpi.so.9.0.0hashedmap.h:274-274,hashedmap.h:279-279,hashedmap.h:282-282,new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,domdec_constraints.cpp:244-248,domdec_constraints.cpp:252-252,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:919-919,stl_vector.h:1064-1064,stl_vector.h:1189-1189,stl_vector.h:1194-1194,stl_vector.h:1758-1758,stl_vector.h:1761-1762,stl_uninitialized.h:1010-1011,ga2la.h:112-114,ga2la.h:126-126,vector.tcc:464-464,vector.tcc:502-504.omp_outlined.#0x69eab0InBetween0.010.010.00NANANANANANANANANANANANA
Loop 17632libgromacs_mpi.so.9.0.0fft5d.cpp:887-889,fft5d.cpp:897-897,fft5d.cpp:908-908fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.010.00NANANANANANANANANANANANA
Loop 1427libgromacs_mpi.so.9.0.0stl_vector.h:919-919,mtop_lookup.h:93-98,mtop_lookup.h:106-106.omp_outlined.#0xb09d40Innermost0.010.010.00NANANANANANANANANANANANA
Loop 17631libgromacs_mpi.so.9.0.0fft5d.cpp:758-758,fft5d.cpp:823-823,fft5d.cpp:853-853,fft5d.cpp:887-887,fft5d.cpp:1134-1134,fft5d.cpp:1137-1137,fft5d.cpp:1141-1141,fft5d.cpp:1159-1159,fft5d.cpp:1175-1178,fft5d.cpp:1181-1182,fft5d.cpp:1186-1189,fft5d.cpp:1198-1200,fft5d.cpp:1205-1205,fft5d.cpp:1217-1220,fft5d.cpp:1227-1227,fft5d.cpp:1232-1236,fft5d.cpp:1246-1246,fft5d.cpp:1257-1258,fft5d.cpp:1261-1261,fft5d.cpp:1266-1266,fft5d.cpp:1271-1271,fft5d.cpp:1276-1276,fft5d.cpp:1291-1291,fft5d.cpp:1316-1321,fft5d.cpp:1328-1328,fft5d.cpp:1333-1335,fft5d.cpp:1340-1343,fft5d.cpp:1350-1350,fft5d.cpp:1354-1357,fft5d.cpp:1367-1369,wallcycle.h:391-392,wallcycle.h:397-400,wallcycle.h:411-411,wallcycle.h:416-416,wallcycle.h:423-426,wallcycle.h:431-431,wallcycle.h:459-459,wallcycle.h:464-464,wallcycle.h:480-480,wallcycle.h:487-493,wallcycle.h:498-498,stl_iterator.h:1028-1028,stl_iterator.h:1166-1166,cyclecounter.h:182-182,cyclecounter.h:186-188fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.010.00NANANANANANANANANANANANA
Loop 14885libgromacs_mpi.so.9.0.0functions.h:164-164,lincs.cpp:1387-1392,stl_vector.h:1046-1046,iterator_interface.hpp:305-305gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef, float)Single0.010.010.00NANANANANANANANANANANANA
Loop 3498libgromacs_mpi.so.9.0.0stl_algobase.h:383-385gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.010.010.00NANANANANANANANANANANANA
Loop 3484libgromacs_mpi.so.9.0.0ga2la.h:158-158gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.010.010.00NANANANANANANANANANANANA
Loop 1370libgromacs_mpi.so.9.0.0atomdata.cpp:125-127nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)Innermost0.010.010.00NANANANANANANANANANANANA
Loop 3617libgromacs_mpi.so.9.0.0array:57-57,redistribute.cpp:700-702,redistribute.cpp:712-724,stl_vector.h:919-919,stl_vector.h:939-942,stl_vector.h:1046-1046,stl_vector.h:1794-1798,iterator_interface.hpp:305-305dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*)Single0.010.010.00NANANANANANANANANANANANA
Loop 1749libgromacs_mpi.so.9.0.0pairlist.h:102-102,pairlist.cpp:1279-1282.omp_outlined..9#0x65dd70Innermost0.010.010.00NANANANANANANANANANANANA
Loop 17639libgromacs_mpi.so.9.0.0fft5d.cpp:845-845,fft5d.cpp:849-849fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.010.00NANANANANANANANANANANANA
Loop 14278libgromacs_mpi.so.9.0.0constr.cpp:895-898gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)Single0.010.010.00NANANANANANANANANANANANA
Loop 1409libgromacs_mpi.so.9.0.0pme_grid.cpp:520-522.omp_outlined.#0xc018f0Innermost0.010.010.00NANANANANANANANANANANANA
Loop 3133libgromacs_mpi.so.9.0.0hashedmap.h:274-274,hashedmap.h:277-279,domdec_constraints.cpp:500-506,stl_vector.h:1064-1064dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints*, int, gmx::ArrayRef)InBetween0.010.010.00NANANANANANANANANANANANA
Loop 1435libgromacs_mpi.so.9.0.0lincs.cpp:1992-1997,stl_vector.h:1046-1046,iterator_interface.hpp:459-459.omp_outlined.#0xb00250Innermost0.010.010.00NANANANANANANANANANANANA
Loop 1434libgromacs_mpi.so.9.0.0lincs.cpp:2000-2005,stl_vector.h:1046-1046,iterator_interface.hpp:459-459.omp_outlined.#0xb00250Innermost0.010.010.00NANANANANANANANANANANANA
Loop 3569libgromacs_mpi.so.9.0.0hashedmap.h:75-77,hashedmap.h:144-146,hashedmap.h:167-167,hashedmap.h:186-187,hashedmap.h:192-198,hashedmap.h:201-204,stl_construct.h:119-119,new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,stl_vector.h:346-346,stl_vector.h:353-353,stl_vector.h:919-919,stl_vector.h:939-939,stl_vector.h:942-942,stl_vector.h:1046-1046,stl_vector.h:1189-1189,stl_vector.h:1194-1194,stl_vector.h:1758-1758,stl_vector.h:1761-1762,stl_vector.h:1794-1794,stl_vector.h:1798-1798,stl_uninitialized.h:578-578,stl_uninitialized.h:1010-1011,stl_uninitialized.h:1031-1031,partition.cpp:529-529,partition.cpp:532-532,partition.cpp:537-537,partition.cpp:540-540,ga2la.h:84-84,ga2la.h:88-88,vector.tcc:464-464,vector.tcc:502-504,vector.tcc:623-623,vector.tcc:626-626,vector.tcc:640-640,vector.tcc:648-648,vector.tcc:678-680make_dd_indices(gmx_domdec_t*, int)InBetween0.010.010.00NANANANANANANANANANANANA
Loop 3504libgromacs_mpi.so.9.0.0arrayref.h:82-82,partition.cpp:2557-2561,iterator_interface.hpp:459-459gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.000.000.00NANANANANANANANANANANANA
Loop 3501libgromacs_mpi.so.9.0.0stl_algobase.h:383-385gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.000.000.00NANANANANANANANANANANANA
Loop 3493libgromacs_mpi.so.9.0.0arrayref.h:82-82,partition.cpp:2522-2524gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.000.000.00NANANANANANANANANANANANA
Loop 3491libgromacs_mpi.so.9.0.0stl_algobase.h:385-385gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, gmx::VirtualSitesHandler*, gmx::Constraints*, t_nrnb*, gmx_wallcycle*, bool)Single0.000.000.00NANANANANANANANANANANANA
Loop 2907libgromacs_mpi.so.9.0.0computemultibodycutoffs.cpp:197-199,stl_iterator.h:1028-1028,stl_iterator.h:1166-1166dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const (*) [3], gmx::DDBondedChecking, float*, float*)Innermost0.000.000.00NANANANANANANANANANANANA
Loop 1533libgromacs_mpi.so.9.0.0redistribute.cpp:419-419,vec.h:141-147.omp_outlined.#0x6c63e0Innermost0.000.000.00NANANANANANANANANANANANA
Loop 3613libgromacs_mpi.so.9.0.0array:57-57,redistribute.cpp:91-100,stl_vector.h:1046-1046,vec.h:204-206dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*)Single0.000.000.00NANANANANANANANANANANANA
Loop 1358libgromacs_mpi.so.9.0.0atomdata.cpp:772-775nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)Innermost0.000.000.00NANANANANANANANANANANANA
Loop 2902libgromacs_mpi.so.9.0.0computemultibodycutoffs.cpp:77-77,computemultibodycutoffs.cpp:106-114,functions.h:321-321,arrayref.h:82-82,vec.h:284-284dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const (*) [3], gmx::DDBondedChecking, float*, float*)InBetween0.000.000.00NANANANANANANANANANANANA
Loop 17322libgromacs_mpi.so.9.0.0pme_grid.cpp:436-436wrap_periodic_pmegrid(gmx_pme_t const*, float*)Outermost0.000.000.00NANANANANANANANANANANANA
Loop 3609libgromacs_mpi.so.9.0.0hashedmap.h:229-229,hashedmap.h:232-236,hashedmap.h:241-243,hashedmap.h:246-249,redistribute.cpp:133-135,redistribute.cpp:138-138,redistribute.cpp:143-143,stl_vector.h:1046-1046,ga2la.h:99-101dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*)Outermost0.000.000.00NANANANANANANANANANANANA
Loop 14193libgromacs_mpi.so.9.0.0cmath:1287-1287,new_allocator.h:111-111,new_allocator.h:127-127,new_allocator.h:145-145,new_allocator.h:162-162,hashtable.h:422-422,hashtable.h:434-436,hashtable.h:446-446,hashtable.h:454-454,hashtable.h:463-463,hashtable.h:795-795,hashtable.h:1833-1834,hashtable.h:1837-1837,hashtable.h:1890-1890,hashtable.h:1894-1895,hashtable.h:1902-1905,hashtable.h:1908-1910,hashtable.h:2016-2016,hashtable.h:2019-2019,hashtable.h:2029-2029,hashtable.h:2384-2386,hashtable.h:2410-2411,calc_verletbuf.cpp:167-169,calc_verletbuf.cpp:310-310,calc_verletbuf.cpp:530-530,calc_verletbuf.cpp:533-533,calc_verletbuf.cpp:543-545,calc_verletbuf.cpp:548-548,calc_verletbuf.h:257-257,calc_verletbuf.h:266-266,calc_verletbuf.h:298-299,calc_verletbuf.h:307-309,stl_vector.h:1046-1046,hashtable_policy.h:219-219,hashtable_policy.h:434-434,hashtable_policy.h:478-478,hashtable_policy.h:1933-1933,stl_pair.h:353-353getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)InBetween0.000.000.00NANANANANANANANANANANANA
Loop 17317libgromacs_mpi.so.9.0.0pme_grid.cpp:449-449wrap_periodic_pmegrid(gmx_pme_t const*, float*)Outermost0.000.000.00NANANANANANANANANANANANA
Loop 1351libgromacs_mpi.so.9.0.0atomdata.cpp:656-662nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)Innermost0.000.000.00NANANANANANANANANANANANA
Loop 3361libgromacs_mpi.so.9.0.0stl_algobase.h:385-385void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag)Single0.000.000.00NANANANANANANANANANANANA
Loop 14918libgromacs_mpi.so.9.0.0lincs.cpp:1245-1245.omp_outlined..37Single0.000.000.00NANANANANANANANANANANANA
Loop 14355libgromacs_mpi.so.9.0.0constraintrange.cpp:83-85gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)Innermost0.000.000.00NANANANANANANANANANANANA
Loop 1771libgromacs_mpi.so.9.0.0functions.h:321-321,grid.h:251-251,pairlist.cpp:2868-2868,pairlist.cpp:2871-2871,pairlist.cpp:2878-2878,pairlist.cpp:2883-2883,pairlist.cpp:3287-3287,pairlist.cpp:3292-3292,pairlist.cpp:3299-3299,pairlist.cpp:3302-3308.omp_outlined..9#0x65dd70InBetween0.000.000.00NANANANANANANANANANANANA
Loop 15255libgromacs_mpi.so.9.0.0settle.cpp:233-242gmx::SettleData::setConstraints(InteractionList const&, int, gmx::ArrayRef, gmx::ArrayRef)Single0.000.000.00NANANANANANANANANANANANA
Loop 3132libgromacs_mpi.so.9.0.0domdec_constraints.cpp:497-499dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints*, int, gmx::ArrayRef)Outermost0.000.000.00NANANANANANANANANANANANA
Loop 18979libgromacs_mpi.so.9.0.0iserializer.h:135-137do_ilists(gmx::ISerializer*, std::array*, int)Innermost0.000.000.00NANANANANANANANANANANANA
Loop 1414libgromacs_mpi.so.9.0.0manage_threading.cpp:363-365.omp_outlined.#0xbe6fe0InBetween0.000.000.00NANANANANANANANANANANANA
Loop 1568libgromacs_mpi.so.9.0.0stl_vector.h:919-919,mtop_lookup.h:93-98,mtop_lookup.h:106-106.omp_outlined.#0x69eab0Innermost0.000.000.00NANANANANANANANANANANANA
Loop 17311libgromacs_mpi.so.9.0.0pme_grid.cpp:465-465wrap_periodic_pmegrid(gmx_pme_t const*, float*)Outermost0.000.000.00NANANANANANANANANANANANA
Loop 3137libgromacs_mpi.so.9.0.0stl_vector.h:919-919,mtop_lookup.h:93-98,mtop_lookup.h:106-106atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)Innermost0.000.000.00NANANANANANANANANANANANA
Loop 1418libgromacs_mpi.so.9.0.0listed_forces.cpp:421-440,listed_forces.cpp:447-451,utilities.h:56-57,stl_iterator.h:1028-1028,stl_iterator.h:1166-1166,arrayref.h:72-72,arrayref.h:78-78,arrayref.h:85-85.omp_outlined.#0xbe5d40Innermost0.000.000.00NANANANANANANANANANANANA
Loop 18634libgromacs_mpi.so.9.0.0gmx_internal_xdr.cpp:586-592xdr_vector(XDR*, char*, unsigned int, unsigned int, int (*)(XDR*, void*, ...))Single0.000.000.00NANANANANANANANANANANANA
Loop 17540libgromacs_mpi.so.9.0.0pme_spread.cpp:188-188,pme_spread.cpp:197-197,pme_spread.cpp:277-277,pme_spread.cpp:283-283,pme_spread.cpp:342-353,pme_spread.cpp:358-358,pme_spread.cpp:400-400,pme_spread.cpp:416-417,pme_spread.cpp:421-423,pme_spread.cpp:428-428,pme_spread.cpp:439-439,pme_spread.cpp:443-445,pme_spread.cpp:936-937,pme_spread.cpp:944-946,pme_spread.cpp:952-954,pme_spread.cpp:966-966,pme_spread.cpp:978-978,pme_spread.cpp:981-981,pme_spread.cpp:986-990,stl_vector.h:1046-1046.omp_outlined..2Outermost0.000.000.00NANANANANANANANANANANANA
Loop 1387libgromacs_mpi.so.9.0.0pme_internal.h:209-209,pme_spread.cpp:75-91,pme_spread.cpp:95-96,pme_spread.cpp:104-104,pme_spread.cpp:149-149,pme_spread.cpp:154-156,pme_spread.cpp:163-165,pme_spread.cpp:169-169,pme_spread.cpp:172-172,pme_spread.cpp:911-911,pme_spread.cpp:917-918,pme_spread.cpp:923-923,stl_vector.h:919-919,stl_vector.h:939-942,stl_vector.h:1046-1046,stl_vector.h:1169-1169,stl_vector.h:1794-1794,stl_vector.h:1798-1798.omp_outlined.#0xc138b0Outermost0.000.000.00NANANANANANANANANANANANA
Loop 1580libgromacs_mpi.so.9.0.0kerneldispatch.cpp:115-115,kerneldispatch.cpp:273-273,kerneldispatch.cpp:277-283,kerneldispatch.cpp:286-286,kerneldispatch.cpp:295-295,kerneldispatch.cpp:298-298,kerneldispatch.cpp:301-301,kerneldispatch.cpp:305-305,kerneldispatch.cpp:317-317,kerneldispatch.cpp:320-323,kerneldispatch.cpp:326-326,kerneldispatch.cpp:330-330,kerneldispatch.cpp:348-348,kerneldispatch.cpp:352-352,kerneldispatch.cpp:357-358,kerneldispatch.cpp:371-373,kerneldispatch.cpp:379-379,kerneldispatch.cpp:382-382,stl_vector.h:919-919,stl_vector.h:1046-1046,stl_vector.h:1169-1169,stl_algobase.h:923-924,stl_iterator.h:1028-1028.omp_outlined.#0x5f8c30Outermost0.000.000.00NANANANANANANANANANANANA
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