| /dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/ |
| H A D | bonded.cpp | 431 real v, f, dvdlambda; in harmonic() local
447 return dvdlambda; in harmonic()
462 real* dvdlambda, in bonds() argument
517 real gmx_unused* dvdlambda, in bonds() argument
1906 return dvdlambda; in dopdihs_min()
2272 *dvdlambda += dvdl_term; in idihs()
2927 *dvdlambda += dvdl_term; in rbdihs()
3358 real v, f, dvdlambda; in g96harmonic() local
3374 return dvdlambda; in g96harmonic()
3660 real dvdlambda; in bonded_tab() local
[all …]
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| H A D | bonded.h | 127 real gmx_unused* dvdlambda,
180 real* dvdlambda,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
| H A D | ewald.h | 96 real* dvdlambda,
107 real* dvdlambda,
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| H A D | ewald.cpp | 151 real* dvdlambda, in do_ewald() argument
305 *dvdlambda += scaleRecip * (energy_AB[1] - energy_AB[0]); in do_ewald()
328 real* dvdlambda, in ewald_charge_correction() argument
350 *dvdlambda += -vol * (qs2B - qs2A) * fac; in ewald_charge_correction()
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| /dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/ |
| H A D | kernels.hpp | 106 T dvdlambda = 0.5 * (kB - kA) * dx2 + (xA - xB) * kk * dx; in harmonicScalarForce() local
108 return std::make_tuple(force, epot, dvdlambda); in harmonicScalarForce()
169 T dvdlambda = 0.5 * (kB - kA) * dx2 + (xA - xB) * kk * dx; in g96ScalarForce() local
171 return std::make_tuple(force, epot, dvdlambda); in g96ScalarForce()
239 T dvdlambda = (kB - kA) * omexp * omexp in morseScalarForce() local
243 return std::make_tuple(force, epot, dvdlambda); in morseScalarForce()
377 T dvdlambda = 0.5 * (kB - kA) * dx4 + (2.0 * (xA - xB) * kk * dx3); in halfAttractiveScalarForce() local
379 return std::make_tuple(force, epot, dvdlambda); in halfAttractiveScalarForce()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | constr.h | 188 real* dvdlambda,
329 real* dvdlambda,
343 real* dvdlambda,
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| H A D | constr.cpp | 130 real* dvdlambda,
352 real* dvdlambda, in apply() argument
359 std::move(xprime), min_proj, box, lambda, dvdlambda, std::move(v), in apply()
373 real* dvdlambda, in apply() argument
480 min_proj, box, pbc_null, hasMassPerturbedAtoms_, lambda, dvdlambda, in apply()
498 dvdlambda, invdt, v.unpaddedArrayRef(), computeVirial, in apply()
1271 real* dvdlambda, in constrain_velocities() argument
1279 state->box, state->lambda[efptBONDED], dvdlambda, ArrayRefWithPadding<RVec>(), in constrain_velocities()
1290 real* dvdlambda, in constrain_coordinates() argument
1297 ArrayRef<RVec>(), state->box, state->lambda[efptBONDED], dvdlambda, in constrain_coordinates()
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| H A D | wall.cpp | 205 real dvdlambda = 0; in do_walls() local
323 dvdlambda += (lam == 0 ? -1 : 1) * Vlambda; in do_walls()
335 return dvdlambda; in do_walls()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
| H A D | constraintelement.cpp | 141 real dvdlambda = 0; in apply() local
159 lambdaBonded, &dvdlambda, v, calculateVirial, vir_con, variable); in apply()
181 energyData_->enerdata()->term[F_DVDL_CONSTR] += c_dvdlConstraintCorrectionFactor * dvdlambda; in apply()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/tests/ |
| H A D | bonded.cpp | 93 real dvdlambda = 0; member
114 checker->checkReal(output.dvdlambda, "dVdlambda "); in checkOutput()
596 lambda, &output.dvdlambda, &mdatoms, in testOneIfunc()
600 … EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0))) << "dvdlambda was " << output.dvdlambda; in testOneIfunc()
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| /dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/lang/gcc9-aux/gcc-9.1.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbours() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbours()
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| /dports/lang/gcc9-devel/gcc-9-20211007/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/riscv32-unknown-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/lang/gnat_util/gcc-6-20180516/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/riscv64-gcc/gcc-8.3.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/devel/avr-gcc/gcc-10.2.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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| /dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gcc.target/aarch64/ |
| H A D | pr60697.c | 470 real lambda,real *dvdlambda, in do_longrange() argument
480 nrnb,lambda,dvdlambda,1,i); in do_longrange()
495 real lambda,real *dvdlambda, in ns5_core() argument
603 lambda,dvdlambda,grps, in ns5_core()
626 real lambda,real *dvdlambda) in search_neighbors() argument
637 grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ); in search_neighbors()
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