ID | Module | 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 |
○Loop 839 | libgromacs_mpi.so.9.0.0 | simd_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:476-476 | void 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*) | Innermost | 303.26 | 303.26 | 36.38 | 1.00 | 1.00 | 1.06 | 1.09 | 1 | 89.12 | 82.65 | 77.50 | 77.50 | 77.50 | 73.00 | 71.00 |
○Loop 837 | libgromacs_mpi.so.9.0.0 | simd_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:497-497 | void 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*) | Innermost | 120.46 | 120.46 | 14.45 | 1.00 | 1.00 | 1.07 | 1.10 | 1 | 88.34 | 82.68 | 86.00 | 86.00 | 86.00 | 80.00 | 78.00 |
○Loop 846 | libgromacs_mpi.so.9.0.0 | simd_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:476-476 | void 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*) | Innermost | 54.29 | 54.29 | 6.51 | 1.00 | 1.00 | 1.07 | 1.09 | 1 | 87.82 | 84.20 | 118.50 | 118.50 | 118.50 | 111.00 | 109.00 |
○Loop 17265 | libgromacs_mpi.so.9.0.0 | vectypes.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:348-352 | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 38.02 | 38.02 | 4.56 | 1.42 | 1.07 | 1.34 | 2.21 | 30 | 65.71 | 37.54 | 84.17 | 59.25 | 78.57 | 62.75 | 38.00 |
○Loop 844 | libgromacs_mpi.so.9.0.0 | simd_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:497-497 | void 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*) | Innermost | 21.76 | 21.76 | 2.61 | 1.00 | 1.00 | 1.04 | 1.06 | 1 | 88.67 | 85.30 | 132.00 | 132.00 | 132.00 | 127.00 | 125.00 |
○Loop 17547 | libgromacs_mpi.so.9.0.0 | pme_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..2 | InBetween | 20.70 | 20.70 | 2.48 | 1.46 | 1.29 | 3.37 | 1.75 | 99 | 80.17 | 21.69 | 77.67 | 53.33 | 60.38 | 23.04 | 44.50 |
○Loop 840 | libgromacs_mpi.so.9.0.0 | simd_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:468-468 | void 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*) | Innermost | 14.08 | 14.08 | 1.69 | 1.00 | 1.00 | 1.08 | 1.11 | 3 | 87.00 | 81.10 | 79.00 | 79.00 | 79.00 | 73.06 | 71.00 |
○Loop 17554 | libgromacs_mpi.so.9.0.0 | pme_spread.cpp:277-277,pme_spread.cpp:283-291,pme_spread.cpp:975-975 | .omp_outlined..2 | InBetween | 12.95 | 12.95 | 1.55 | 1.00 | 2.41 | 6.98 | 1.00 | 487 | 8.66 | 8.02 | 61.50 | 61.50 | 25.50 | 8.81 | 61.50 |
○Loop 17641 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 11.55 | 11.55 | 1.39 | 1.00 | 1.00 | 8.00 | 2.25 | 1 | 0.00 | 12.50 | 4.50 | 4.50 | 4.50 | 0.56 | 2.00 |
○Loop 838 | libgromacs_mpi.so.9.0.0 | simd_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:489-489 | void 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*) | Innermost | 11.17 | 11.17 | 1.34 | 1.00 | 1.00 | 1.07 | 1.10 | 3 | 87.87 | 82.37 | 86.00 | 86.00 | 86.00 | 80.06 | 78.00 |
○Loop 15263 | libgromacs_mpi.so.9.0.0 | pbc_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:451-451 | gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], bool*) | Single | 9.30 | 9.30 | 1.12 | 1.01 | 1.00 | 1.00 | 3.26 | 1 | 99.81 | 95.96 | 723.67 | 715.00 | 723.67 | 722.49 | 222.00 |
○Loop 2672 | libgromacs_mpi.so.9.0.0 | simd_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:393-393 | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float) | Innermost | 9.01 | 9.01 | 1.08 | 1.05 | 1.00 | 1.00 | 1.15 | 1 | 95.45 | 89.20 | 11.50 | 11.00 | 11.50 | 11.50 | 10.00 |
○Loop 16790 | libgromacs_mpi.so.9.0.0 | bonded.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:451-451 | std::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*) | Outermost | 8.82 | 8.82 | 1.06 | 1.01 | 1.06 | 1.29 | 2.21 | 2 | 88.99 | 57.26 | 200.75 | 198.50 | 190.26 | 155.63 | 91.00 |
○Loop 14950 | libgromacs_mpi.so.9.0.0 | lincs.cpp:290-292 | gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) | Innermost | 8.61 | 8.61 | 1.03 | 1.00 | 3.37 | 16.00 | 1.00 | 1 | 0.00 | 6.25 | 4.00 | 4.00 | 1.19 | 0.25 | 4.00 |
○Loop 835 | libgromacs_mpi.so.9.0.0 | simd_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:518-518 | void 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*) | Innermost | 8.49 | 8.49 | 1.02 | 1.00 | 1.00 | 1.09 | 1.14 | 1 | 96.81 | 86.37 | 44.50 | 44.50 | 44.50 | 41.00 | 39.00 |
○Loop 16801 | libgromacs_mpi.so.9.0.0 | bonded.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:501-501 | std::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*) | Outermost | 7.84 | 7.84 | 0.94 | 1.03 | 1.00 | 1.03 | 1.60 | 2 | 96.80 | 93.68 | 213.83 | 207.17 | 213.83 | 208.39 | 134.00 |
○Loop 834 | libgromacs_mpi.so.9.0.0 | 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: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:543-545 | void 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*) | Outermost | 7.19 | 7.19 | 0.86 | 1.27 | 1.03 | 1.39 | 2.06 | 38 | 68.67 | 41.67 | 41.17 | 32.33 | 40.07 | 29.54 | 20.00 |
○Loop 14948 | libgromacs_mpi.so.9.0.0 | lincs.cpp:284-284,lincs.cpp:290-290,lincs.cpp:294-295 | gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) | InBetween | 6.61 | 6.61 | 0.79 | 2.00 | 3.08 | 14.45 | 2.17 | 5 | 9.09 | 10.23 | 4.33 | 2.17 | 1.41 | 0.30 | 2.00 |
○Loop 17636 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 4.79 | 4.79 | 0.58 | 1.00 | 1.00 | 8.00 | 1.00 | 1 | 0.00 | 12.50 | 2.00 | 2.00 | 2.00 | 0.25 | 2.00 |
○Loop 17097 | libgromacs_mpi.so.9.0.0 | pairs.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:451-451 | do_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*) | Outermost | 4.65 | 4.65 | 0.56 | 1.02 | 1.09 | 1.66 | 4.10 | 2 | 84.33 | 45.45 | 120.92 | 118.83 | 111.43 | 73.00 | 29.50 |
○Loop 14926 | libgromacs_mpi.so.9.0.0 | lincs.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..37 | Single | 4.29 | 4.29 | 0.52 | 1.02 | 1.00 | 1.20 | 7.72 | 1 | 77.46 | 66.73 | 251.00 | 245.00 | 251.00 | 208.53 | 32.50 |
○Loop 14952 | libgromacs_mpi.so.9.0.0 | vectypes.h:122-122,lincs.cpp:376-391 | gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3]) | Single | 4.17 | 4.17 | 0.50 | 1.00 | 1.11 | 5.00 | 1.43 | 1 | 27.78 | 11.11 | 5.00 | 5.00 | 4.50 | 1.00 | 3.50 |
○Loop 1757 | libgromacs_mpi.so.9.0.0 | arrayref.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#0x65dd70 | Innermost | 3.96 | 3.96 | 0.48 | 1.06 | 1.18 | 1.49 | 1.37 | 2 | 77.24 | 43.84 | 9.58 | 9.00 | 8.13 | 6.44 | 7.00 |
○Loop 1394 | libgromacs_mpi.so.9.0.0 | pme_spread.cpp:104-104,pme_spread.cpp:111-117,pme_spread.cpp:127-133,iterator_interface.hpp:305-305 | .omp_outlined.#0xc138b0 | Innermost | 3.92 | 3.93 | 0.47 | 1.00 | 1.62 | 6.24 | 1.78 | 1 | 18.18 | 9.66 | 8.00 | 8.00 | 4.94 | 1.28 | 4.50 |
○Loop 17635 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 3.91 | 3.91 | 0.47 | 1.00 | 1.00 | 8.00 | 1.00 | 1 | 0.00 | 12.50 | 2.00 | 2.00 | 2.00 | 0.25 | 2.00 |
○Loop 17095 | libgromacs_mpi.so.9.0.0 | cmath: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:345-345 | do_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*) | Single | 3.44 | 3.44 | 0.41 | 1.65 | 1.29 | 6.75 | 2.61 | 576 | 17.21 | 9.67 | 61.33 | 37.17 | 47.69 | 9.08 | 23.50 |
○Loop 1751 | libgromacs_mpi.so.9.0.0 | stl_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#0x65dd70 | InBetween | 3.40 | 3.40 | 0.41 | 3.31 | 2.49 | 6.50 | 3.94 | 1000012 | 8.33 | 10.16 | 41.33 | 12.50 | 16.58 | 6.35 | 10.50 |
○Loop 1763 | libgromacs_mpi.so.9.0.0 | functions.h:321-321,pairlist.cpp:3518-3520 | .omp_outlined..9#0x65dd70 | Innermost | 2.77 | 2.77 | 0.33 | 1.10 | 1.49 | 13.54 | 1.47 | 2 | 0.00 | 6.25 | 1.83 | 1.67 | 1.23 | 0.14 | 1.25 |
○Loop 847 | libgromacs_mpi.so.9.0.0 | simd_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:468-471 | void 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*) | Innermost | 2.17 | 2.17 | 0.26 | 1.00 | 1.00 | 1.06 | 1.08 | 3 | 87.67 | 83.96 | 117.83 | 117.50 | 117.83 | 111.02 | 109.00 |
○Loop 14921 | libgromacs_mpi.so.9.0.0 | lincs.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..37 | Innermost | 2.02 | 2.02 | 0.24 | 1.02 | 1.00 | 1.35 | 5.45 | 1 | 68.57 | 58.39 | 117.17 | 114.50 | 117.17 | 86.85 | 21.50 |
○Loop 1756 | libgromacs_mpi.so.9.0.0 | arrayref.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#0x65dd70 | Innermost | 1.77 | 1.77 | 0.21 | 1.15 | 1.34 | 1.79 | 1.54 | 3 | 75.73 | 35.48 | 8.22 | 7.17 | 6.13 | 4.59 | 5.33 |
○Loop 17440 | libgromacs_mpi.so.9.0.0 | pme_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:501-501 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 1.75 | 1.75 | 0.21 | 1.00 | 1.00 | 1.07 | 1.07 | 1 | 96.00 | 96.25 | 15.50 | 15.50 | 15.50 | 14.53 | 14.50 |
○Loop 17446 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:498-510 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 1.73 | 1.73 | 0.21 | 1.00 | 3.06 | 7.26 | 1.00 | 1 | 3.85 | 7.93 | 6.50 | 6.50 | 2.13 | 0.90 | 6.50 |
○Loop 845 | libgromacs_mpi.so.9.0.0 | simd_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:489-492 | void 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*) | Innermost | 1.70 | 1.70 | 0.20 | 1.00 | 1.00 | 1.04 | 1.06 | 3 | 87.96 | 84.76 | 132.17 | 132.00 | 132.17 | 127.03 | 125.00 |
○Loop 1603 | libgromacs_mpi.so.9.0.0 | atomdata.h:102-102,atomdata.cpp:1137-1143 | .omp_outlined..28 | Innermost | 1.68 | 1.68 | 0.20 | 1.00 | 1.08 | 8.42 | 2.22 | 1 | 0.00 | 6.25 | 3.33 | 3.33 | 3.08 | 0.40 | 1.50 |
○Loop 17098 | libgromacs_mpi.so.9.0.0 | pairs.cpp:879-894,pairs.cpp:902-904 | do_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*) | Innermost | 1.65 | 1.65 | 0.20 | 1.22 | 1.16 | 7.33 | 1.83 | 2 | 0.00 | 7.92 | 3.67 | 3.00 | 3.17 | 0.50 | 2.00 |
○Loop 1323 | libgromacs_mpi.so.9.0.0 | atomdata.cpp:226-233 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 1.59 | 1.59 | 0.19 | 1.32 | 1.00 | 11.38 | 1.54 | 1 | 0.00 | 6.25 | 6.17 | 4.67 | 6.17 | 0.54 | 4.00 |
○Loop 17303 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:303-303,pme_grid.cpp:309-309 | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 1.59 | 1.59 | 0.19 | 1.00 | 1.00 | 1.33 | 1.33 | 1 | 100.00 | 50.00 | 2.67 | 2.67 | 2.67 | 2.00 | 2.00 |
○Loop 15415 | libgromacs_mpi.so.9.0.0 | update.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..70 | Single | 1.49 | 1.49 | 0.18 | 1.11 | 1.00 | 1.10 | 1.48 | 1 | 84.62 | 86.54 | 13.33 | 12.00 | 13.33 | 12.17 | 9.00 |
○Loop 14925 | libgromacs_mpi.so.9.0.0 | vectypes.h:181-181,lincs.cpp:1135-1137,arrayref.h:82-82 | .omp_outlined..37 | Innermost | 1.44 | 1.44 | 0.17 | 1.00 | 1.12 | 5.33 | 1.17 | 1 | 22.22 | 10.42 | 4.67 | 4.67 | 4.17 | 0.88 | 4.00 |
○Loop 17441 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:533-542 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 1.39 | 1.39 | 0.17 | 1.00 | 5.44 | 8.00 | 1.00 | 1 | 6.67 | 7.50 | 11.00 | 11.00 | 2.02 | 1.38 | 11.00 |
○Loop 17443 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:521-530 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 1.39 | 1.39 | 0.17 | 1.00 | 5.50 | 8.00 | 1.00 | 1 | 6.67 | 7.50 | 11.00 | 11.00 | 2.00 | 1.38 | 11.00 |
○Loop 842 | libgromacs_mpi.so.9.0.0 | simd_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:518-518 | void 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*) | Innermost | 1.29 | 1.29 | 0.16 | 1.00 | 1.00 | 1.06 | 1.10 | 1 | 96.03 | 88.34 | 62.50 | 62.50 | 62.50 | 59.00 | 57.00 |
○Loop 16899 | libgromacs_mpi.so.9.0.0 | cmath: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:335-335 | std::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*) | Single | 1.21 | 1.21 | 0.15 | 1.31 | 1.58 | 6.13 | 1.54 | 3 | 21.89 | 9.76 | 22.11 | 16.83 | 14.00 | 3.60 | 14.33 |
○Loop 17308 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:402-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Innermost | 1.11 | 1.11 | 0.13 | 1.00 | 1.00 | 1.33 | 2.67 | 1 | 100.00 | 50.00 | 2.67 | 2.67 | 2.67 | 2.00 | 1.00 |
○Loop 14924 | libgromacs_mpi.so.9.0.0 | vectypes.h:181-181,lincs.cpp:1133-1137,arrayref.h:82-82 | .omp_outlined..37 | Outermost | 1.07 | 1.07 | 0.13 | 2.00 | 2.57 | 10.88 | 2.83 | 5 | 16.67 | 10.42 | 5.67 | 2.83 | 2.21 | 0.52 | 2.00 |
○Loop 16802 | libgromacs_mpi.so.9.0.0 | bonded.cpp:2072-2087 | std::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*) | Innermost | 1.07 | 1.07 | 0.13 | 2.08 | 1.00 | 9.82 | 2.25 | 2 | 13.13 | 9.32 | 4.50 | 2.17 | 4.50 | 0.46 | 2.00 |
○Loop 4234 | libgromacs_mpi.so.9.0.0 | threaded_force_buffer.cpp:78-78,stl_algobase.h:924-924,stl_iterator.h:1054-1054,stl_iterator.h:1091-1091,stl_iterator.h:1182-1182 | gmx::ThreadForceBuffer::clearForcesAndEnergies() | Single | 1.05 | 1.05 | 0.13 | 1.00 | 1.00 | 2.00 | 8.00 | 1 | 100.00 | 50.00 | 8.00 | 8.00 | 8.00 | 4.00 | 1.00 |
○Loop 841 | libgromacs_mpi.so.9.0.0 | simd_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:555-555 | void 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*) | Outermost | 0.99 | 0.99 | 0.12 | 1.27 | 1.08 | 1.55 | 2.10 | 228 | 59.43 | 37.82 | 54.67 | 43.17 | 50.63 | 35.36 | 26.00 |
○Loop 15389 | libgromacs_mpi.so.9.0.0 | update.cpp:1703-1706,iterator_interface.hpp:305-305 | .omp_outlined..65 | Single | 0.95 | 0.95 | 0.11 | 1.00 | 1.00 | 5.65 | 2.00 | 1 | 0.00 | 8.33 | 2.00 | 2.00 | 2.00 | 0.35 | 1.00 |
○Loop 836 | libgromacs_mpi.so.9.0.0 | simd_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:510-513 | void 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*) | Innermost | 0.92 | 0.92 | 0.11 | 1.00 | 1.00 | 1.06 | 1.14 | 1 | 94.90 | 85.01 | 44.50 | 44.50 | 44.50 | 42.00 | 39.00 |
○Loop 15002 | libgromacs_mpi.so.9.0.0 | md_support.cpp:181-189,md_support.cpp:209-209,iterator_interface.hpp:305-305 | .omp_outlined..4 | Innermost | 0.89 | 0.89 | 0.11 | 1.06 | 1.29 | 2.20 | 1.27 | 1 | 38.46 | 21.63 | 3.17 | 3.00 | 2.46 | 1.44 | 2.50 |
○Loop 15264 | libgromacs_mpi.so.9.0.0 | pbc_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:451-451 | gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], bool*) | Single | 0.88 | 0.88 | 0.11 | 1.01 | 1.00 | 1.00 | 2.87 | 1 | 99.84 | 96.71 | 746.83 | 738.00 | 746.83 | 745.83 | 260.00 |
○Loop 1764 | libgromacs_mpi.so.9.0.0 | functions.h:321-321,pairlist.cpp:3503-3505 | .omp_outlined..9#0x65dd70 | Innermost | 0.84 | 0.84 | 0.10 | 1.10 | 1.49 | 13.54 | 1.47 | 2 | 0.00 | 6.25 | 1.83 | 1.67 | 1.23 | 0.14 | 1.25 |
○Loop 17436 | libgromacs_mpi.so.9.0.0 | pme_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:554-554 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.82 | 0.82 | 0.10 | 2.17 | 1.03 | 1.34 | 5.12 | 15582 | 42.63 | 28.56 | 133.00 | 61.17 | 128.65 | 99.16 | 26.00 |
○Loop 17640 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:849-849,fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.74 | 0.74 | 0.09 | 1.00 | 1.00 | 5.23 | 5.42 | 21 | 0.00 | 9.60 | 21.67 | 21.67 | 21.67 | 4.15 | 4.00 |
○Loop 1753 | libgromacs_mpi.so.9.0.0 | 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: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#0x65dd70 | InBetween | 0.73 | 0.73 | 0.09 | 4.70 | 1.00 | 8.61 | 4.70 | 21 | 7.14 | 11.38 | 21.17 | 4.50 | 21.17 | 2.46 | 4.50 |
○Loop 16803 | libgromacs_mpi.so.9.0.0 | bonded.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:501-501 | std::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*) | Outermost | 0.61 | 0.61 | 0.07 | 1.03 | 1.00 | 1.02 | 1.54 | 2 | 97.33 | 94.40 | 216.92 | 210.33 | 216.92 | 212.32 | 141.00 |
○Loop 16791 | libgromacs_mpi.so.9.0.0 | bonded.cpp:1157-1170,bonded.cpp:1177-1178 | std::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*) | Innermost | 0.55 | 0.55 | 0.07 | 1.33 | 1.00 | 9.41 | 1.67 | 2 | 0.00 | 7.23 | 3.33 | 2.50 | 3.33 | 0.35 | 2.00 |
○Loop 16909 | libgromacs_mpi.so.9.0.0 | cmath:185-185,cmath:426-426,bonded.cpp:1913-1925,bonded.cpp:1993-1999,bonded.cpp:2007-2008 | std::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*) | Innermost | 0.55 | 0.55 | 0.07 | 1.30 | 1.18 | 7.82 | 2.21 | 1 | 1.96 | 7.35 | 14.33 | 11.00 | 12.17 | 1.83 | 6.50 |
○Loop 4169 | libgromacs_mpi.so.9.0.0 | vec.h:141-147 | .omp_outlined..17 | Innermost | 0.49 | 0.49 | 0.06 | 1.04 | 1.08 | 2.00 | 6.11 | 1 | 100.00 | 50.00 | 9.17 | 8.83 | 8.50 | 4.58 | 1.50 |
○Loop 1747 | libgromacs_mpi.so.9.0.0 | arrayref.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#0x65dd70 | InBetween | 0.45 | 0.45 | 0.05 | 1.00 | 1.00 | 7.02 | 1.79 | 11 | 0.00 | 6.99 | 7.17 | 7.17 | 7.17 | 1.02 | 4.00 |
○Loop 17437 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:556-560 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.42 | 0.43 | 0.05 | 1.00 | 1.30 | 1.37 | 3.25 | 1 | 100.00 | 58.33 | 6.50 | 6.50 | 5.00 | 4.75 | 2.00 |
○Loop 17444 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:523-530 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.36 | 0.36 | 0.04 | 1.00 | 1.00 | 1.00 | 1.00 | 1 | 100.00 | 50.00 | 22.00 | 22.00 | 22.00 | 22.00 | 22.00 |
○Loop 14261 | libgromacs_mpi.so.9.0.0 | calcvir.cpp:61-61,calcvir.cpp:67-67 | calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | Single | 0.35 | 0.35 | 0.04 | 1.00 | 1.00 | 9.60 | 2.00 | 1 | 0.00 | 6.25 | 9.00 | 9.00 | 9.00 | 0.94 | 4.50 |
○Loop 3323 | libgromacs_mpi.so.9.0.0 | hashedmap.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:504-504 | void 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) | InBetween | 0.30 | 0.29 | 0.04 | 1.00 | 1.00 | 11.15 | 2.57 | 27 | 0.00 | 10.94 | 12.83 | 12.83 | 12.83 | 1.15 | 5.00 |
○Loop 15412 | libgromacs_mpi.so.9.0.0 | vectypes.h:122-122,update.cpp:383-383,update.cpp:394-394,update.cpp:402-405 | .omp_outlined..70 | Single | 0.28 | 0.28 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1737 | libgromacs_mpi.so.9.0.0 | stl_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#0x65dd70 | InBetween | 0.27 | 0.27 | 0.03 | 3.77 | 1.01 | 1.41 | 4.02 | 1 | 18.68 | 15.33 | 174.67 | 46.33 | 173.20 | 124.11 | 43.50 |
○Loop 14221 | libgromacs_mpi.so.9.0.0 | std_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:1064-1064 | energyDrift(gmx::ArrayRef, gmx_ffparams_t const*, float, pot_derivatives_t const&, pot_derivatives_t const&, pot_derivatives_t const&, float, float, float, int, float) | Innermost | 0.26 | 0.27 | 0.03 | 1.10 | 1.71 | 7.47 | 1.10 | 8 | 8.33 | 8.65 | 30.83 | 28.00 | 17.98 | 4.13 | 28.00 |
○Loop 17449 | libgromacs_mpi.so.9.0.0 | pme_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:501-501 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.25 | 0.25 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14251 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:537-539 | .omp_outlined..3#0xc01c30 | Innermost | 0.24 | 0.24 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3331 | libgromacs_mpi.so.9.0.0 | hashedmap.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:243-247 | int 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) | Outermost | 0.24 | 0.24 | 0.03 | 2.88 | 1.00 | 8.25 | 2.88 | 652 | 8.47 | 8.98 | 36.00 | 12.50 | 36.00 | 4.36 | 12.50 |
○Loop 1748 | libgromacs_mpi.so.9.0.0 | pairlist.h:102-102,pairlist.cpp:1341-1347 | .omp_outlined..9#0x65dd70 | Innermost | 0.24 | 0.24 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17325 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:440-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.24 | 0.24 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1428 | libgromacs_mpi.so.9.0.0 | cmath: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.#0xb09d40 | Outermost | 0.24 | 0.24 | 0.03 | 1.71 | 1.89 | 5.97 | 1.71 | 1000012 | 8.22 | 8.63 | 73.67 | 43.00 | 39.00 | 12.35 | 43.00 |
○Loop 16908 | libgromacs_mpi.so.9.0.0 | bonded.cpp:1979-1984,bonded.cpp:1987-1987,bonded.cpp:1993-1993,bonded.cpp:2007-2007,bonded.cpp:2010-2011 | std::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*) | Outermost | 0.23 | 0.23 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17305 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:395-395,pme_grid.cpp:400-402 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Outermost | 0.22 | 0.22 | 0.03 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1778 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1046-1046,pairlist.cpp:2082-2086 | .omp_outlined..9#0x65dd70 | Innermost | 0.20 | 0.20 | 0.02 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1750 | libgromacs_mpi.so.9.0.0 | functions.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#0x65dd70 | InBetween | 0.19 | 0.19 | 0.02 | 1.47 | 1.52 | 7.30 | 2.47 | 1000012 | 4.17 | 7.36 | 7.83 | 5.33 | 5.17 | 1.07 | 3.17 |
○Loop 1776 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1046-1046,pairlist.cpp:2092-2096 | .omp_outlined..9#0x65dd70 | Innermost | 0.19 | 0.19 | 0.02 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17637 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.17 | 0.17 | 0.02 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17442 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:535-542 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.17 | 0.17 | 0.02 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1735 | libgromacs_mpi.so.9.0.0 | functions.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#0x65dd70 | InBetween | 0.14 | 0.14 | 0.02 | 1.71 | 1.43 | 2.19 | 4.56 | 1 | 12.20 | 10.98 | 13.67 | 8.00 | 9.58 | 6.25 | 3.00 |
○Loop 15303 | libgromacs_mpi.so.9.0.0 | iterator_interface.hpp:305-305,sim_util.cpp:151-151,vec.h:141-147 | .omp_outlined..73 | Single | 0.14 | 0.14 | 0.02 | 1.33 | 1.23 | 5.57 | 2.67 | 1 | 28.57 | 11.61 | 2.67 | 2.00 | 2.17 | 0.48 | 1.00 |
○Loop 1797 | libgromacs_mpi.so.9.0.0 | grid.cpp:416-421 | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef) | Single | 0.13 | 0.13 | 0.02 | 1.00 | 1.00 | 15.52 | 2.13 | 16 | 0.00 | 6.62 | 5.33 | 5.33 | 5.33 | 0.34 | 2.50 |
○Loop 14914 | libgromacs_mpi.so.9.0.0 | lincs.cpp:1265-1273 | .omp_outlined..37 | Single | 0.13 | 0.13 | 0.02 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17642 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.12 | 0.12 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1744 | libgromacs_mpi.so.9.0.0 | listoflists.h:145-146,iterator_interface.hpp:459-459,pairlist.cpp:1390-1394,pairlist.cpp:1397-1397 | .omp_outlined..9#0x65dd70 | InBetween | 0.12 | 0.12 | 0.01 | 1.00 | 1.00 | 6.67 | 2.08 | 23 | 0.00 | 6.25 | 4.17 | 4.17 | 4.17 | 0.63 | 2.00 |
○Loop 843 | libgromacs_mpi.so.9.0.0 | simd_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:510-513 | void 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*) | Innermost | 0.12 | 0.12 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1793 | libgromacs_mpi.so.9.0.0 | grid.cpp:825-836 | Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*) | Innermost | 0.12 | 0.12 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 16804 | libgromacs_mpi.so.9.0.0 | bonded.cpp:2185-2194,bonded.cpp:2201-2204,bonded.cpp:2213-2213 | std::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*) | Innermost | 0.12 | 0.12 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 4163 | libgromacs_mpi.so.9.0.0 | bitmask.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..17 | Outermost | 0.12 | 0.12 | 0.01 | 2.69 | 1.00 | 13.00 | 3.25 | 586 | 55.26 | 29.77 | 26.00 | 9.67 | 26.00 | 2.00 | 8.00 |
○Loop 16807 | libgromacs_mpi.so.9.0.0 | bonded.cpp:196-202,bonded.cpp:2290-2298,bonded.cpp:2307-2327 | float (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*) | Single | 0.10 | 0.10 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17300 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:301-303 | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | InBetween | 0.10 | 0.10 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17447 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:487-495 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.10 | 0.10 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1532 | libgromacs_mpi.so.9.0.0 | redistribute.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.#0x6c63e0 | InBetween | 0.10 | 0.10 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17572 | libgromacs_mpi.so.9.0.0 | fft.cpp:115-123 | gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*) | Single | 0.09 | 0.09 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 2671 | libgromacs_mpi.so.9.0.0 | simd_prune_kernel.cpp:106-108,simd_prune_kernel.cpp:111-113,simd_prune_kernel.cpp:144-144,simd_prune_kernel.cpp:210-213 | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float) | Outermost | 0.09 | 0.09 | 0.01 | 1.01 | 1.00 | 1.71 | 1.58 | 3 | 23.55 | 24.60 | 7.39 | 7.33 | 7.39 | 4.32 | 4.67 |
○Loop 14923 | libgromacs_mpi.so.9.0.0 | lincs.cpp:1146-1148,impl_x86_avx_512_simd_float.h:109-109,impl_x86_avx_512_simd_float.h:197-197 | .omp_outlined..37 | Single | 0.09 | 0.09 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1795 | libgromacs_mpi.so.9.0.0 | grid.cpp:1070-1072,grid.cpp:1078-1078,grid.cpp:1084-1089,stl_vector.h:1046-1046,arrayref.h:72-72 | Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef) | Innermost | 0.08 | 0.09 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1773 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1046-1046,pairlist.cpp:2099-2101 | .omp_outlined..9#0x65dd70 | Innermost | 0.08 | 0.08 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3338 | libgromacs_mpi.so.9.0.0 | localtopology.cpp:509-514,ga2la.h:114-114 | int 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) | Innermost | 0.08 | 0.08 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3315 | libgromacs_mpi.so.9.0.0 | localtopology.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:88-88 | int 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&) | Outermost | 0.08 | 0.08 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14922 | libgromacs_mpi.so.9.0.0 | lincs.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..37 | Innermost | 0.07 | 0.07 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1415 | libgromacs_mpi.so.9.0.0 | bitmask.h:136-136,manage_threading.cpp:365-367,stl_vector.h:1046-1046,threaded_force_buffer.h:110-110 | .omp_outlined.#0xbe6fe0 | Innermost | 0.07 | 0.07 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3138 | libgromacs_mpi.so.9.0.0 | hashedmap.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:678-680 | atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*) | InBetween | 0.07 | 0.07 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 16910 | libgromacs_mpi.so.9.0.0 | cmath:185-185,cmath:426-426,bonded.cpp:2960-2971,bonded.cpp:2985-2987,bonded.cpp:2994-3032 | std::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*) | Single | 0.07 | 0.07 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1766 | libgromacs_mpi.so.9.0.0 | functions.h:321-321,pairlist.cpp:291-293 | .omp_outlined..9#0x65dd70 | Innermost | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1769 | libgromacs_mpi.so.9.0.0 | functions.h:321-321,pairlist.cpp:282-286 | .omp_outlined..9#0x65dd70 | Innermost | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1808 | libgromacs_mpi.so.9.0.0 | vectypes.h:122-122,grid.cpp:1243-1244,grid.cpp:1274-1276,grid.cpp:1286-1287,grid.cpp:1309-1315,arrayref.h:82-82 | Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range, gmx::ArrayRef const>, int, int const*, int, int, gmx::ArrayRef, gmx::ArrayRef) | Single | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1567 | libgromacs_mpi.so.9.0.0 | domdec_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.#0x69eab0 | InBetween | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1419 | libgromacs_mpi.so.9.0.0 | vectypes.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.#0xb45160 | Single | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17454 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:458-469 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17323 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:438-440 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | InBetween | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1577 | libgromacs_mpi.so.9.0.0 | domdec_constraints.cpp:226-236,ga2la.h:114-114 | .omp_outlined.#0x69eab0 | Innermost | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17573 | libgromacs_mpi.so.9.0.0 | fft.cpp:132-140 | gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*) | Single | 0.06 | 0.06 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17456 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:442-453 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 4170 | libgromacs_mpi.so.9.0.0 | vec.h:141-147 | .omp_outlined..17 | Innermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1416 | libgromacs_mpi.so.9.0.0 | bitmask.h:136-136,manage_threading.cpp:365-367,stl_vector.h:1046-1046,threaded_force_buffer.h:110-110 | .omp_outlined.#0xbe6fe0 | Innermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14892 | libgromacs_mpi.so.9.0.0 | lincs.cpp:1305-1307,lincs.cpp:1316-1316,lincs.cpp:1326-1326,lincs.cpp:1336-1338,lincs.cpp:1341-1341 | .omp_outlined..29 | InBetween | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1745 | libgromacs_mpi.so.9.0.0 | arrayref.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#0x65dd70 | InBetween | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17896 | libgromacs_mpi.so.9.0.0 | new_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:328-328 | gmx::LegacySimulator::do_md() | Outermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1800 | libgromacs_mpi.so.9.0.0 | vectypes.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:82-82 | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef) | Outermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1599 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1064-1064,stl_vector.h:1169-1169,grid.h:262-266,atomdata.cpp:973-982 | .omp_outlined. | Innermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17328 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:502-504 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) | Innermost | 0.05 | 0.05 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1746 | libgromacs_mpi.so.9.0.0 | pairlist.h:102-102,pairlist.cpp:1341-1347 | .omp_outlined..9#0x65dd70 | Innermost | 0.04 | 0.04 | 0.01 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1767 | libgromacs_mpi.so.9.0.0 | functions.h:321-321,pairlist.cpp:282-286 | .omp_outlined..9#0x65dd70 | Innermost | 0.04 | 0.04 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1736 | libgromacs_mpi.so.9.0.0 | ishift.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#0x65dd70 | InBetween | 0.04 | 0.04 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1768 | libgromacs_mpi.so.9.0.0 | functions.h:321-321,pairlist.cpp:291-293 | .omp_outlined..9#0x65dd70 | Innermost | 0.04 | 0.04 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17450 | libgromacs_mpi.so.9.0.0 | pme_solve.cpp:474-474 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17638 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:823-825,fft5d.cpp:833-833,fft5d.cpp:845-845,fft5d.cpp:849-849 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17316 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:453-455 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17310 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:469-471 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3618 | libgromacs_mpi.so.9.0.0 | reversetopology.cpp:141-146 | globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int) | Single | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3319 | libgromacs_mpi.so.9.0.0 | localtopology.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:459-459 | void 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) | Outermost | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3548 | libgromacs_mpi.so.9.0.0 | partition.cpp:647-649,ga2la.h:101-101 | gmx::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) | Single | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3502 | libgromacs_mpi.so.9.0.0 | arrayref.h:82-82,partition.cpp:2522-2524 | gmx::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) | Single | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17634 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:912-912,fft5d.cpp:916-916 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14249 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:535-537 | .omp_outlined..3#0xc01c30 | InBetween | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3136 | libgromacs_mpi.so.9.0.0 | domdec_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:98-98 | atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*) | Outermost | 0.03 | 0.03 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3488 | libgromacs_mpi.so.9.0.0 | arrayref.h:82-82,partition.cpp:2522-2524 | gmx::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) | Single | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14871 | libgromacs_mpi.so.9.0.0 | lincs.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:459-459 | gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const*, gmx::Lincs*) | InBetween | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1530 | libgromacs_mpi.so.9.0.0 | vectypes.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.#0x6c63e0 | Outermost | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3336 | libgromacs_mpi.so.9.0.0 | localtopology.cpp:506-514,ga2la.h:114-114 | int 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) | Innermost | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 4167 | libgromacs_mpi.so.9.0.0 | threaded_force_buffer.cpp:200-200,vec.h:141-147 | .omp_outlined..17 | Innermost | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17633 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:908-912,fft5d.cpp:916-916 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3499 | libgromacs_mpi.so.9.0.0 | arrayref.h:82-82,partition.cpp:2522-2524 | gmx::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) | Single | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1775 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1046-1046,pairlist.cpp:2092-2096 | .omp_outlined..9#0x65dd70 | Innermost | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1777 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1046-1046,pairlist.cpp:2082-2086 | .omp_outlined..9#0x65dd70 | Innermost | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1821 | libgromacs_mpi.so.9.0.0 | grid.cpp:1466-1470,grid.h:262-262,range.h:84-84 | Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*) | Single | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14275 | libgromacs_mpi.so.9.0.0 | constr.cpp:910-910,constr.cpp:917-921 | gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment) | Single | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3316 | libgromacs_mpi.so.9.0.0 | localtopology.cpp:104-104,arrayref.h:82-85,stl_algo.h:568-573 | int 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&) | Innermost | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1433 | libgromacs_mpi.so.9.0.0 | lincs.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.#0xb00250 | InBetween | 0.02 | 0.02 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1774 | libgromacs_mpi.so.9.0.0 | stl_vector.h:1046-1046,pairlist.cpp:2099-2101 | .omp_outlined..9#0x65dd70 | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3614 | libgromacs_mpi.so.9.0.0 | array: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:204-206 | dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1792 | libgromacs_mpi.so.9.0.0 | grid.cpp:818-818,grid.cpp:825-825,grid.cpp:841-845,grid.cpp:851-859,grid.cpp:863-863,grid.cpp:866-870 | Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*) | Outermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1790 | libgromacs_mpi.so.9.0.0 | grid.cpp:923-925 | Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1770 | libgromacs_mpi.so.9.0.0 | bitmask.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#0x65dd70 | InBetween | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1801 | libgromacs_mpi.so.9.0.0 | vectypes.h:122-122,grid.cpp:386-388,arrayref.h:82-82 | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef) | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1569 | libgromacs_mpi.so.9.0.0 | hashedmap.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.#0x69eab0 | InBetween | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17632 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:887-889,fft5d.cpp:897-897,fft5d.cpp:908-908 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1427 | libgromacs_mpi.so.9.0.0 | stl_vector.h:919-919,mtop_lookup.h:93-98,mtop_lookup.h:106-106 | .omp_outlined.#0xb09d40 | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17631 | libgromacs_mpi.so.9.0.0 | fft5d.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:186-188 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Outermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14885 | libgromacs_mpi.so.9.0.0 | functions.h:164-164,lincs.cpp:1387-1392,stl_vector.h:1046-1046,iterator_interface.hpp:305-305 | gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef, float) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3498 | libgromacs_mpi.so.9.0.0 | stl_algobase.h:383-385 | gmx::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) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3484 | libgromacs_mpi.so.9.0.0 | ga2la.h:158-158 | gmx::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) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1370 | libgromacs_mpi.so.9.0.0 | atomdata.cpp:125-127 | nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3617 | libgromacs_mpi.so.9.0.0 | array: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:305-305 | dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1749 | libgromacs_mpi.so.9.0.0 | pairlist.h:102-102,pairlist.cpp:1279-1282 | .omp_outlined..9#0x65dd70 | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17639 | libgromacs_mpi.so.9.0.0 | fft5d.cpp:845-845,fft5d.cpp:849-849 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14278 | libgromacs_mpi.so.9.0.0 | constr.cpp:895-898 | gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment) | Single | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1409 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:520-522 | .omp_outlined.#0xc018f0 | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3133 | libgromacs_mpi.so.9.0.0 | hashedmap.h:274-274,hashedmap.h:277-279,domdec_constraints.cpp:500-506,stl_vector.h:1064-1064 | dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints*, int, gmx::ArrayRef) | InBetween | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1435 | libgromacs_mpi.so.9.0.0 | lincs.cpp:1992-1997,stl_vector.h:1046-1046,iterator_interface.hpp:459-459 | .omp_outlined.#0xb00250 | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1434 | libgromacs_mpi.so.9.0.0 | lincs.cpp:2000-2005,stl_vector.h:1046-1046,iterator_interface.hpp:459-459 | .omp_outlined.#0xb00250 | Innermost | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3569 | libgromacs_mpi.so.9.0.0 | hashedmap.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:678-680 | make_dd_indices(gmx_domdec_t*, int) | InBetween | 0.01 | 0.01 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3504 | libgromacs_mpi.so.9.0.0 | arrayref.h:82-82,partition.cpp:2557-2561,iterator_interface.hpp:459-459 | gmx::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) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3501 | libgromacs_mpi.so.9.0.0 | stl_algobase.h:383-385 | gmx::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) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3493 | libgromacs_mpi.so.9.0.0 | arrayref.h:82-82,partition.cpp:2522-2524 | gmx::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) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3491 | libgromacs_mpi.so.9.0.0 | stl_algobase.h:385-385 | gmx::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) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 2907 | libgromacs_mpi.so.9.0.0 | computemultibodycutoffs.cpp:197-199,stl_iterator.h:1028-1028,stl_iterator.h:1166-1166 | dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const (*) [3], gmx::DDBondedChecking, float*, float*) | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1533 | libgromacs_mpi.so.9.0.0 | redistribute.cpp:419-419,vec.h:141-147 | .omp_outlined.#0x6c63e0 | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3613 | libgromacs_mpi.so.9.0.0 | array:57-57,redistribute.cpp:91-100,stl_vector.h:1046-1046,vec.h:204-206 | dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1358 | libgromacs_mpi.so.9.0.0 | atomdata.cpp:772-775 | nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 2902 | libgromacs_mpi.so.9.0.0 | computemultibodycutoffs.cpp:77-77,computemultibodycutoffs.cpp:106-114,functions.h:321-321,arrayref.h:82-82,vec.h:284-284 | dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const (*) [3], gmx::DDBondedChecking, float*, float*) | InBetween | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17322 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:436-436 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3609 | libgromacs_mpi.so.9.0.0 | hashedmap.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:99-101 | dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14193 | libgromacs_mpi.so.9.0.0 | cmath: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:353-353 | getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool) | InBetween | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17317 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:449-449 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1351 | libgromacs_mpi.so.9.0.0 | atomdata.cpp:656-662 | nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3361 | libgromacs_mpi.so.9.0.0 | stl_algobase.h:385-385 | void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14918 | libgromacs_mpi.so.9.0.0 | lincs.cpp:1245-1245 | .omp_outlined..37 | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 14355 | libgromacs_mpi.so.9.0.0 | constraintrange.cpp:83-85 | gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*) | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1771 | libgromacs_mpi.so.9.0.0 | functions.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#0x65dd70 | InBetween | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 15255 | libgromacs_mpi.so.9.0.0 | settle.cpp:233-242 | gmx::SettleData::setConstraints(InteractionList const&, int, gmx::ArrayRef, gmx::ArrayRef) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3132 | libgromacs_mpi.so.9.0.0 | domdec_constraints.cpp:497-499 | dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints*, int, gmx::ArrayRef) | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 18979 | libgromacs_mpi.so.9.0.0 | iserializer.h:135-137 | do_ilists(gmx::ISerializer*, std::array*, int) | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1414 | libgromacs_mpi.so.9.0.0 | manage_threading.cpp:363-365 | .omp_outlined.#0xbe6fe0 | InBetween | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1568 | libgromacs_mpi.so.9.0.0 | stl_vector.h:919-919,mtop_lookup.h:93-98,mtop_lookup.h:106-106 | .omp_outlined.#0x69eab0 | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17311 | libgromacs_mpi.so.9.0.0 | pme_grid.cpp:465-465 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 3137 | libgromacs_mpi.so.9.0.0 | stl_vector.h:919-919,mtop_lookup.h:93-98,mtop_lookup.h:106-106 | atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*) | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1418 | libgromacs_mpi.so.9.0.0 | listed_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.#0xbe5d40 | Innermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 18634 | libgromacs_mpi.so.9.0.0 | gmx_internal_xdr.cpp:586-592 | xdr_vector(XDR*, char*, unsigned int, unsigned int, int (*)(XDR*, void*, ...)) | Single | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 17540 | libgromacs_mpi.so.9.0.0 | pme_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..2 | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1387 | libgromacs_mpi.so.9.0.0 | pme_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.#0xc138b0 | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
○Loop 1580 | libgromacs_mpi.so.9.0.0 | kerneldispatch.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.#0x5f8c30 | Outermost | 0.00 | 0.00 | 0.00 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |