| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | enerdata_utils.cpp | 119 epot[F_EPOT] = 0; in sum_epot()
120 for (i = 0; (i < F_EPOT); i++) in sum_epot()
124 epot[F_EPOT] += epot[i]; in sum_epot()
318 for (i = 0; (i <= F_EPOT); i++) in reset_foreign_enerdata()
347 for (i = 0; (i <= F_EPOT); i++) in reset_enerdata()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdlib/ |
| H A D | force.cpp | 262 enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT]; in do_force_lowlevel()
701 epot[F_EPOT] = 0; in sum_epot()
702 for (i = 0; (i < F_EPOT); i++) in sum_epot()
706 epot[F_EPOT] += epot[i]; in sum_epot()
835 for (i = 0; (i <= F_EPOT); i++) in reset_foreign_enerdata()
860 for (i = 0; (i <= F_EPOT); i++) in reset_enerdata()
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| H A D | force.cpp.preplumed | 256 enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
688 epot[F_EPOT] = 0;
689 for (i = 0; (i < F_EPOT); i++)
693 epot[F_EPOT] += epot[i];
822 for (i = 0; (i <= F_EPOT); i++)
847 for (i = 0; (i <= F_EPOT); i++)
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| /dports/science/gromacs/gromacs-2021.4/src/programs/mdrun/tests/ |
| H A D | rerun.cpp | 180 { interaction_function[F_EPOT].longname, in TEST_P()
233 …{ { interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(10.0, 24, 32) … in TEST_P()
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| H A D | simulator.cpp | 133 …{ interaction_function[F_EPOT].longname, relativeToleranceAsPrecisionDependentUlp(60.0, 200, 160) … in TEST_P()
148 { interaction_function[F_EPOT].longname, in TEST_P()
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| H A D | mimic.cpp | 92 … { interaction_function[F_EPOT].longname, relativeToleranceAsFloatingPoint(-20.1, 1e-4) }, in checkRerun()
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| H A D | ewaldsurfaceterm.cpp | 154 { { interaction_function[F_EPOT].longname, absoluteTolerance(1e-3) }, in TEST_P()
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| H A D | minimize.cpp | 155 … { interaction_function[F_EPOT].longname, potentialEnergyToleranceForSystem_g.at(simulationName) }, in TEST_P()
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| H A D | simple_mdrun.cpp | 145 … { interaction_function[F_EPOT].longname, energyToleranceForSystem_g.at(simulationName) }, in TEST_P()
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| H A D | multiple_time_stepping.cpp | 76 return EnergyTermsToCompare{ { { interaction_function[F_EPOT].longname, in energyTermsToCompare()
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| H A D | energycomparison.cpp | 70 { interaction_function[F_EPOT].longname, relativeToleranceAsUlp(10.0, 50) }, in defaultEnergyTermsToCompare()
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| H A D | densityfittingmodule.cpp | 89 { interaction_function[F_EPOT].longname, energyTermTolerance } } in checkMdrun()
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| H A D | freeenergy.cpp | 120 …EnergyTermsToCompare energyTermsToCompare{ { interaction_function[F_EPOT].longname, energyToleranc… in TEST_P()
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/topology/tpr/ |
| H A D | setting.py | 78 F_COM_PULL, F_EQM, F_EPOT, F_EKIN,
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/topology/ |
| H A D | ifunc.h | 206 F_EPOT, enumerator
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
| H A D | tpi.cpp | 775 enerd->term[F_EPOT] += correction.energy; in do_tpi()
785 enerd->term[F_EPOT] += rfExclusionEnergy; in do_tpi()
788 epot = enerd->term[F_EPOT]; in do_tpi()
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| H A D | shellfc.cpp | 1056 Epot[Min] = enerd->term[F_EPOT]; in relax_shell_flexcon()
1090 … fprintf(debug, "%17s: %14.10e\n", interaction_function[F_EPOT].longname, enerd->term[F_EPOT]); in relax_shell_flexcon()
1149 Epot[Try] = enerd->term[F_EPOT]; in relax_shell_flexcon()
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| /dports/lang/gcc6-aux/gcc-6-20180516/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 25 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/lang/gcc12-devel/gcc-12-20211205/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 24 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/lang/gcc8/gcc-8.5.0/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 25 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/devel/riscv64-none-elf-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 25 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/lang/gcc10/gcc-10.3.0/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 24 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/lang/gcc11-devel/gcc-11-20211009/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 24 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/lang/gcc11/gcc-11.2.0/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 24 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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| /dports/devel/arm-none-eabi-gcc/gcc-8.4.0/gcc/testsuite/gcc.target/powerpc/ |
| H A D | pr58673-2.c | 25 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES, enumerator
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