| /dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/ |
| H A D | kerneldispatch.cpp | 266 if (!stepWork.computeEnergy) in nbnxn_kernel_cpu()
359 if (stepWork.computeEnergy) in nbnxn_kernel_cpu()
388 if (stepWork.computeEnergy) in accountFlops()
403 inc_nrnb(nrnb, eNR_NBNXN_ADD_LJ_FSW + (stepWork.computeEnergy ? 1 : 0), in accountFlops()
409 inc_nrnb(nrnb, eNR_NBNXN_ADD_LJ_PSW + (stepWork.computeEnergy ? 1 : 0), in accountFlops()
415 inc_nrnb(nrnb, eNR_NBNXN_ADD_LJ_EWALD + (stepWork.computeEnergy ? 1 : 0), in accountFlops()
489 if (stepWork.computeEnergy) in dispatchFreeEnergyKernel()
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| H A D | gpu_common.h | 313 const bool didEnergyKernels = stepWork.computeEnergy; in gpu_accumulate_timings()
388 … || (aloc == AtomLocality::Local && (stepWork.computeEnergy || stepWork.computeVirial))); in gpu_try_finish_task()
425 if (stepWork.computeEnergy || stepWork.computeVirial) in gpu_try_finish_task()
427 … gpu_reduce_staged_outputs(nb->nbst, iLocality, stepWork.computeEnergy, stepWork.computeVirial, in gpu_try_finish_task()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/kernels_reference/ |
| H A D | kernel_gpu_ref.cpp | 270 if (stepWork.computeEnergy) in nbnxn_kernel_gpu_ref()
286 if (stepWork.computeEnergy) in nbnxn_kernel_gpu_ref()
307 if (stepWork.computeEnergy) in nbnxn_kernel_gpu_ref()
359 if (stepWork.computeEnergy) in nbnxn_kernel_gpu_ref()
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| /dports/math/ogdf/OGDF/include/ogdf/energybased/davidson_harel/ |
| H A D | PlanarityGrid.h | 50 void computeEnergy() override;
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| H A D | Planarity.h | 50 void computeEnergy() override;
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| H A D | NodePairEnergy.h | 54 void computeEnergy() override;
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| H A D | EnergyFunction.h | 56 virtual void computeEnergy() = 0;
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
| H A D | simulation_workload.h | 77 bool computeEnergy = false; variable
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
| H A D | pme_gpu.cpp | 228 const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial; in pme_gpu_launch_complex_transforms()
375 const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial; in pme_gpu_try_finish_task()
420 const bool computeEnergyAndVirial = stepWork.computeEnergy || stepWork.computeVirial; in pme_gpu_wait_and_reduce()
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| /dports/math/ogdf/OGDF/src/ogdf/energybased/davidson_harel/ |
| H A D | PlanarityGrid.cpp | 59 void PlanarityGrid::computeEnergy() in computeEnergy() function in ogdf::davidson_harel::PlanarityGrid
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| H A D | NodePairEnergy.cpp | 66 void NodePairEnergy::computeEnergy() in computeEnergy() function in ogdf::davidson_harel::NodePairEnergy
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| H A D | Planarity.cpp | 64 void Planarity::computeEnergy() in computeEnergy() function in ogdf::davidson_harel::Planarity
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/ |
| H A D | listed_forces.cpp | 316 …if ((stepWork.computeEnergy || stepWork.computeVirial || stepWork.computeDhdl) && bt->nthreads > 1) in reduce_thread_output()
330 if (stepWork.computeEnergy) in reduce_thread_output()
376 if (stepWork.computeEnergy || stepWork.computeVirial) in selectBondedKernelFlavor()
686 tempFlags.computeEnergy = true; in calc_listed_lambda()
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| H A D | bonded.h | 146 static constexpr inline bool computeEnergy(const BondedKernelFlavor flavor) in computeEnergy() function
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | sim_util.cpp | 908 flags.computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0); in setupStepWorkload()
971 if (runScheduleWork.domainWork.haveGpuBondedWork && runScheduleWork.stepWork.computeEnergy) in launchGpuEndOfStepTasks()
1251 … lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy), in do_force()
1289 … lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy), in do_force()
1557 if (domainWork.haveGpuBondedWork && stepWork.computeEnergy) in do_force()
1782 … if ((stepWork.computeEnergy || stepWork.computeVirial) && fr->dispersionCorrection && MASTER(cr)) in do_force()
1788 if (stepWork.computeEnergy) in do_force()
2113 if (stepWork.computeEnergy) in do_force()
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| H A D | constr.cpp | 1215 bool computeEnergy = false; in do_constrain_first() local
1218 constr->apply(needsLogging, computeEnergy, step, 0, 1.0, x, x, {}, box, lambda, &dvdl_dum, {}, in do_constrain_first()
1224 … constr->apply(needsLogging, computeEnergy, step, 0, 1.0, x, v, v.unpaddedArrayRef(), box, lambda, in do_constrain_first()
1251 constr->apply(needsLogging, computeEnergy, step, -1, 1.0, x, savex.arrayRefWithPadding(), in do_constrain_first()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/ |
| H A D | sim_util.cpp | 914 flags.computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0); in setupStepWorkload()
977 if (runScheduleWork.domainWork.haveGpuBondedWork && runScheduleWork.stepWork.computeEnergy) in launchGpuEndOfStepTasks()
1257 … lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy), in do_force()
1295 … lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy), in do_force()
1563 if (domainWork.haveGpuBondedWork && stepWork.computeEnergy) in do_force()
1789 … if ((stepWork.computeEnergy || stepWork.computeVirial) && fr->dispersionCorrection && MASTER(cr)) in do_force()
1795 if (stepWork.computeEnergy) in do_force()
2120 if (stepWork.computeEnergy) in do_force()
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| H A D | sim_util.cpp.preplumed | 908 flags.computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0);
971 if (runScheduleWork.domainWork.haveGpuBondedWork && runScheduleWork.stepWork.computeEnergy)
1251 … lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy),
1289 … lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy),
1557 if (domainWork.haveGpuBondedWork && stepWork.computeEnergy)
1775 … if ((stepWork.computeEnergy || stepWork.computeVirial) && fr->dispersionCorrection && MASTER(cr))
1781 if (stepWork.computeEnergy)
2106 if (stepWork.computeEnergy)
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
| H A D | shellfc.cpp | 888 bool computeEnergy = false; in init_adir() local
890 constr->apply(needsLogging, computeEnergy, step, 0, 1.0, xCurrent, in init_adir()
894 constr->apply(needsLogging, computeEnergy, step, 0, 1.0, xCurrent, in init_adir()
910 …constr->apply(needsLogging, computeEnergy, step, 0, 1.0, xOld, shfc->adir_xnew.arrayRefWithPadding… in init_adir()
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| H A D | minimize.cpp | 458 bool computeEnergy = true; in init_em() local
461 constr->apply(needsLogging, computeEnergy, -1, 0, 1.0, ems->s.x.arrayRefWithPadding(), in init_em()
892 bool computeEnergy = false; in run() local
896 constr->apply(needsLogging, computeEnergy, count, 0, 1.0, ems->s.x.arrayRefWithPadding(), f, in run()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/cuda/ |
| H A D | nbnxm_cuda.cu | 565 select_nbnxn_kernel(nbp->eeltype, nbp->vdwtype, stepWork.computeEnergy, in gpu_launch_kernel()
796 if (stepWork.computeEnergy) in gpu_launch_cpyback()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/opencl/ |
| H A D | nbnxm_ocl.cpp | 663 select_nbnxn_kernel(nb, nbp->eeltype, nbp->vdwtype, stepWork.computeEnergy, in gpu_launch_kernel()
936 if (stepWork.computeEnergy) in gpu_launch_cpyback()
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| /dports/science/gromacs/gromacs-2021.4/api/nblib/ |
| H A D | gmxsetup.cpp | 224 gmxForceCalculator_->stepWork_->computeEnergy = true; in setupStepWorkload()
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| /dports/math/ogdf/OGDF/src/ogdf/energybased/ |
| H A D | DavidsonHarel.cpp | 98 F->computeEnergy(); in addEnergyFunction()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/nbnxm/benchmark/ |
| H A D | bench_setup.cpp | 297 stepWork.computeEnergy = true; in setupAndRunInstance()
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