索引

記号

--branch make-release-build.py コマンドラインオプション trigger-post-merge.py コマンドラインオプション --dry-run make-release-build.py コマンドラインオプション --help make-release-build.py コマンドラインオプション trigger-post-merge.py コマンドラインオプション --local make-release-build.py コマンドラインオプション --no-dry-run make-release-build.py コマンドラインオプション --no-release make-release-build.py コマンドラインオプション --regtest-branch trigger-post-merge.py コマンドラインオプション

--regtest-commit trigger-post-merge.py コマンドラインオプション --release make-release-build.py コマンドラインオプション --server make-release-build.py コマンドラインオプション --ssh-key make-release-build.py コマンドラインオプション --token make-release-build.py コマンドラインオプション trigger-post-merge.py コマンドラインオプション --type trigger-post-merge.py コマンドラインオプション -h make-release-build.py コマンドラインオプション trigger-post-merge.py コマンドラインオプション

A

acc-grps mdp option accelerate mdp option add_base_stage() (scripted_gmx_docker_builds モジュール) add_cross_compilation_support() (scripted_gmx_docker_builds モジュール) add_documentation_dependencies() (scripted_gmx_docker_builds モジュール) add_intel_llvm_compiler_build_stage() (scripted_gmx_docker_builds モジュール) add_oneapi_compiler_build_stage() (scripted_gmx_docker_builds モジュール) add_python_stages() (scripted_gmx_docker_builds モジュール) add_tsan_compiler_build_stage() (scripted_gmx_docker_builds モジュール) adress mdp option annealing mdp option annealing-npoints mdp option annealing-temp mdp option annealing-time mdp option awh mdp option awh-nbias mdp option awh-nsamples-update mdp option awh-nstout mdp option awh-nstsample mdp option awh-potential mdp option awh-seed mdp option awh-share-multisim mdp option awh1-dim1-coord-index mdp option

awh1-dim1-coord-provider mdp option awh1-dim1-cover-diameter mdp option awh1-dim1-diffusion mdp option awh1-dim1-end mdp option awh1-dim1-force-constant mdp option awh1-dim1-start mdp option awh1-equilibrate-histogram mdp option awh1-error-init mdp option awh1-growth mdp option awh1-growth-factor mdp option awh1-histogram-tolerance mdp option awh1-ndim mdp option awh1-share-group mdp option awh1-target mdp option awh1-target-beta-scaling mdp option awh1-target-cutoff mdp option awh1-target-metric-scaling mdp option awh1-target-metric-scaling-limit mdp option awh1-user-data mdp option

B

base_image_tag() (scripted_gmx_docker_builds モジュール) bd-fric mdp option before_script bonded-lambdas mdp option BUILD_DIR build_stages() (scripted_gmx_docker_builds モジュール)

BUILD_TESTING cmake option built-in function gromacs_check_compiler() gromacs_check_double() bulk-offsetA mdp option bulk-offsetB mdp option

C

calc-lambda-neighbors mdp option CI_PROJECT_NAMESPACE CMAKE cmake option BUILD_TESTING CMAKE_INSTALL_LIBDIR GMX_BROKEN_CALLOC GMX_BUILD_FOR_COVERAGE GMX_BUILD_HELP GMX_BUILD_MANUAL GMX_BUILD_OWN_FFTW GMX_BUILD_SHARED_EXE GMX_BUILD_TARBALL GMX_BUILD_UNITTESTS GMX_CLANG_CUDA GMX_CLANG_TIDY GMX_COMPACT_DOXYGEN GMX_COMPILER_WARNINGS GMX_CUDA_CLANG_FLAGS GMX_CYCLE_SUBCOUNTERS GMX_DEVELOPER_BUILD GMX_DOUBLE GMX_ENABLE_CCACHE GMX_EXTERNAL_BLAS GMX_EXTERNAL_LAPACK GMX_EXTERNAL_TNG GMX_FFT_LIBRARY GMX_GIT_VERSION_INFO GMX_GPU GMX_INSTALL_DATASUBDIR GMX_INSTALL_LEGACY_API GMX_INSTALL_NBLIB_API GMX_MPI GMX_OPENMP GMX_PREFER_STATIC_LIBS GMX_SIMD GMX_SKIP_DEFAULT_CFLAGS GMX_THREAD_MPI GMX_USE_ITT GMX_USE_NVTX GMX_USE_PLUGINS GMX_USE_RDTSCP GMX_USE_ROCTX GMX_USE_TNG GMX_VMD_PLUGIN_PATH GMXAPI Gromacs::gmx Gromacs::gmxapi Gromacs::libgromacs GROMACS_CXX_FLAGS GROMACS_DEFINITIONS GROMACS_DIR GROMACS_INCLUDE_DIRS GROMACS_IS_DOUBLE GROMACS_LIBRARIES GROMACS_PREFER_STATIC GROMACS_SUFFIX REGRESSIONTEST_DOWNLOAD REGRESSIONTEST_PATH SOURCE_MD5SUM

CMAKE_COMPILER_SCRIPT CMAKE_INSTALL_LIBDIR cmake option CMAKE_MPI_OPTIONS colvars-active mdp option colvars-configfile mdp option colvars-seed mdp option comm-grps mdp option comm-mode mdp option COMPILER_MAJOR_VERSION compressed-x-grps mdp option compressed-x-precision mdp option compressibility mdp option constraint-algorithm mdp option constraints mdp option continuation mdp option cos-acceleration mdp option coul-lambdas mdp option coulomb-modifier mdp option coulombtype mdp option coupl-steps mdp option couple-intramol mdp option couple-lambda0 mdp option couple-lambda1 mdp option couple-moltype mdp option CUDA cutoff-scheme mdp option cyl0-down mdp option cyl0-r mdp option cyl0-up mdp option cyl1-down mdp option cyl1-r mdp option cyl1-up mdp option

D

define mdp option deform mdp option deform-init-flow mdp option delta-lambda mdp option density-guided-simulation-active mdp option density-guided-simulation-adaptive-force-scaling mdp option density-guided-simulation-adaptive-force-scaling-time-constant mdp option density-guided-simulation-atom-spreading-weight mdp option density-guided-simulation-force-constant mdp option density-guided-simulation-gaussian-transform-spreading-range-in-multiples-of-width mdp option density-guided-simulation-gaussian-transform-spreading-width mdp option density-guided-simulation-group mdp option density-guided-simulation-normalize-densities mdp option density-guided-simulation-nst mdp option density-guided-simulation-reference-density-filename mdp option

density-guided-simulation-shift-vector mdp option density-guided-simulation-similarity-measure mdp option density-guided-simulation-transformation-matrix mdp option dh-hist-size mdp option dh-hist-spacing mdp option dhdl-derivatives mdp option dhdl-print-energy mdp option DispCorr mdp option disre mdp option disre-fc mdp option disre-mixed mdp option disre-tau mdp option disre-weighting mdp option DRY_RUN dt mdp option

E

electric-field-x mdp option electric-field-y mdp option electric-field-z mdp option emstep mdp option emtol mdp option energygrp-excl mdp option energygrp-table mdp option energygrps mdp option

ensemble-temperature mdp option ensemble-temperature-setting mdp option epsilon-r mdp option epsilon-rf mdp option epsilon-surface mdp option ewald-geometry mdp option ewald-rtol mdp option ewald-rtol-lj mdp option

F

fcstep mdp option fep-lambdas mdp option fmm-backend mdp option fmm-exafmm-direct-provider mdp option fmm-exafmm-direct-range mdp option fmm-exafmm-max-particles-per-cell mdp option fmm-exafmm-order mdp option fmm-exafmm-tree-depth mdp option fmm-exafmm-tree-type mdp option fmm-fmsolvr-dipole-compensation mdp option fmm-fmsolvr-direct-provider mdp option

fmm-fmsolvr-direct-range mdp option fmm-fmsolvr-order mdp option fmm-fmsolvr-sparse mdp option fmm-fmsolvr-tree-depth mdp option fourier-nx mdp option fourier-ny mdp option fourier-nz mdp option fourierspacing mdp option free-energy mdp option freezedim mdp option freezegrps mdp option

G

gen-seed mdp option gen-temp mdp option gen-vel mdp option get_cmake_stages() (scripted_gmx_docker_builds モジュール) get_cross_compilation_packages() (scripted_gmx_docker_builds モジュール) GMX_BROKEN_CALLOC cmake option GMX_BUILD_FOR_COVERAGE cmake option GMX_BUILD_HELP cmake option GMX_BUILD_MANUAL cmake option GMX_BUILD_OWN_FFTW cmake option GMX_BUILD_SHARED_EXE cmake option GMX_BUILD_TARBALL cmake option GMX_BUILD_UNITTESTS cmake option GMX_CLANG_CUDA cmake option GMX_CLANG_TIDY cmake option GMX_COMPACT_DOXYGEN cmake option GMX_COMPILER_WARNINGS cmake option GMX_CUDA_CLANG_FLAGS cmake option GMX_CYCLE_SUBCOUNTERS cmake option GMX_DEVELOPER_BUILD cmake option GMX_DOUBLE cmake option GMX_ENABLE_CCACHE cmake option GMX_EXTERNAL_BLAS cmake option GMX_EXTERNAL_LAPACK cmake option GMX_EXTERNAL_TNG cmake option GMX_FFT_LIBRARY cmake option GMX_GIT_VERSION_INFO cmake option GMX_GPU cmake option GMX_INSTALL_DATASUBDIR cmake option GMX_INSTALL_LEGACY_API cmake option GMX_INSTALL_NBLIB_API cmake option

GMX_MPI cmake option GMX_OPENMP cmake option GMX_PIPELINE_SCHEDULE GMX_PREFER_STATIC_LIBS cmake option GMX_SIMD cmake option GMX_SKIP_DEFAULT_CFLAGS cmake option GMX_THREAD_MPI cmake option GMX_USE_ITT cmake option GMX_USE_NVTX cmake option GMX_USE_PLUGINS cmake option GMX_USE_RDTSCP cmake option GMX_USE_ROCTX cmake option GMX_USE_TNG cmake option GMX_VMD_PLUGIN_PATH cmake option GMXAPI cmake option gmxapi_ROOT GPU Gromacs::gmx cmake option Gromacs::gmxapi cmake option Gromacs::libgromacs cmake option gromacs_check_compiler() built-in function gromacs_check_double() built-in function GROMACS_CXX_FLAGS cmake option GROMACS_DEFINITIONS cmake option GROMACS_DIR cmake option GROMACS_INCLUDE_DIRS cmake option GROMACS_IS_DOUBLE cmake option GROMACS_LIBRARIES cmake option GROMACS_MAJOR_VERSION GROMACS_PREFER_STATIC cmake option GROMACS_RELEASE GROMACS_SUFFIX cmake option

H

HIP	hpccm_distro_name() (scripted_gmx_docker_builds モジュール)

I

image_name() (utility モジュール) implicit-solvent mdp option include mdp option init-lambda mdp option init-lambda-counts mdp option init-lambda-state mdp option init-lambda-weights mdp option init-step mdp option

init-wl-delta mdp option init-wl-histogram-counts mdp option integrator mdp option iontype0-in-A mdp option iontype0-in-B mdp option iontype0-name mdp option iontypes mdp option

L

ld-seed mdp option lincs-iter mdp option lincs-order mdp option lincs-warnangle mdp option lj-pme-comb-rule mdp option lmc-forced-nstart mdp option

lmc-gibbsdelta mdp option lmc-mc-move mdp option lmc-repeats mdp option lmc-seed mdp option lmc-stats mdp option lmc-weights-equil mdp option

M

make-release-build.py コマンドラインオプション --branch --dry-run --help --local --no-dry-run --no-release --release --server --ssh-key --token -h mass-lambdas mdp option mass-repartition-factor mdp option massw-split0 mdp option massw-split1 mdp option mc-temperature mdp option mdp option acc-grps accelerate adress annealing annealing-npoints annealing-temp annealing-time awh awh-nbias awh-nsamples-update awh-nstout awh-nstsample awh-potential awh-seed awh-share-multisim awh1-dim1-coord-index awh1-dim1-coord-provider awh1-dim1-cover-diameter awh1-dim1-diffusion awh1-dim1-end awh1-dim1-force-constant awh1-dim1-start awh1-equilibrate-histogram awh1-error-init awh1-growth awh1-growth-factor awh1-histogram-tolerance awh1-ndim awh1-share-group awh1-target awh1-target-beta-scaling awh1-target-cutoff awh1-target-metric-scaling awh1-target-metric-scaling-limit awh1-user-data bd-fric bonded-lambdas bulk-offsetA bulk-offsetB calc-lambda-neighbors colvars-active colvars-configfile colvars-seed comm-grps comm-mode compressed-x-grps compressed-x-precision compressibility constraint-algorithm constraints continuation cos-acceleration coul-lambdas coulomb-modifier coulombtype coupl-steps couple-intramol couple-lambda0 couple-lambda1 couple-moltype cutoff-scheme cyl0-down cyl0-r cyl0-up cyl1-down cyl1-r cyl1-up define deform deform-init-flow delta-lambda density-guided-simulation-active density-guided-simulation-adaptive-force-scaling density-guided-simulation-adaptive-force-scaling-time-constant density-guided-simulation-atom-spreading-weight density-guided-simulation-force-constant density-guided-simulation-gaussian-transform-spreading-range-in-multiples-of-width density-guided-simulation-gaussian-transform-spreading-width density-guided-simulation-group density-guided-simulation-normalize-densities density-guided-simulation-nst density-guided-simulation-reference-density-filename density-guided-simulation-shift-vector density-guided-simulation-similarity-measure density-guided-simulation-transformation-matrix dh-hist-size dh-hist-spacing dhdl-derivatives dhdl-print-energy DispCorr disre disre-fc disre-mixed disre-tau disre-weighting dt electric-field-x electric-field-y electric-field-z emstep emtol energygrp-excl energygrp-table energygrps ensemble-temperature ensemble-temperature-setting epsilon-r epsilon-rf epsilon-surface ewald-geometry ewald-rtol ewald-rtol-lj fcstep fep-lambdas fmm-backend fmm-exafmm-direct-provider fmm-exafmm-direct-range fmm-exafmm-max-particles-per-cell fmm-exafmm-order fmm-exafmm-tree-depth fmm-exafmm-tree-type fmm-fmsolvr-dipole-compensation fmm-fmsolvr-direct-provider fmm-fmsolvr-direct-range fmm-fmsolvr-order fmm-fmsolvr-sparse fmm-fmsolvr-tree-depth fourier-nx fourier-ny fourier-nz fourierspacing free-energy freezedim freezegrps gen-seed gen-temp gen-vel implicit-solvent include init-lambda init-lambda-counts init-lambda-state init-lambda-weights init-step init-wl-delta init-wl-histogram-counts integrator iontype0-in-A iontype0-in-B iontype0-name iontypes ld-seed lincs-iter lincs-order lincs-warnangle lj-pme-comb-rule lmc-forced-nstart lmc-gibbsdelta lmc-mc-move lmc-repeats lmc-seed lmc-stats lmc-weights-equil mass-lambdas mass-repartition-factor massw-split0 massw-split1 mc-temperature mininum-var-min morse mts mts-level2-factor mts-level2-forces mts-levels nbfgscorr nh-chain-length niter nnpot-active nnpot-embedding nnpot-input-group nnpot-link-distance nnpot-link-type nnpot-model-input[1-9] nnpot-modelfile nst-transition-matrix nstcalcenergy nstcgsteep nstcomm nstdhdl nstdisreout nstenergy nsteps nstexpanded nstfout nstlist nstlog nstorireout nstpcouple nsttcouple nstvout nstxout nstxout-compressed nwall orire orire-fc orire-fitgrp orire-tau pair-cutoff pbc pcoupl pcoupltype periodic-molecules pme-order print-nose-hoover-chain-variables pull pull-constr-tol pull-coord1-dim pull-coord1-dx pull-coord1-expression pull-coord1-geometry pull-coord1-groups pull-coord1-init pull-coord1-k pull-coord1-kB pull-coord1-origin pull-coord1-potential-provider pull-coord1-rate pull-coord1-start pull-coord1-type pull-coord1-vec pull-cylinder-r pull-fout-average pull-group1-name pull-group1-pbcatom pull-group1-weights pull-ncoords pull-ngroups pull-nstfout pull-nstxout pull-pbc-ref-prev-step-com pull-print-com pull-print-components pull-print-ref-value pull-xout-average QMMM qmmm-cp2k-active qmmm-cp2k-qmcharge qmmm-cp2k-qmfilenames qmmm-cp2k-qmgroup qmmm-cp2k-qmmethod qmmm-cp2k-qmmultiplicity QMMM-grps rcoulomb rcoulomb-switch ref-p ref-t refcoord-scaling restraint-lambdas rlist rot-eps0 rot-fit-method0 rot-group0 rot-k0 rot-massw0 rot-min-gauss0 rot-ngroups rot-nstrout rot-nstsout rot-pivot0 rot-potfit-nsteps0 rot-potfit-step0 rot-rate0 rot-slab-dist0 rot-type0 rot-vec0 rotation rtpi rvdw rvdw-switch sc-alpha sc-coul sc-function sc-gapsys-scale-linpoint-lj sc-gapsys-scale-linpoint-q sc-gapsys-sigma-lj sc-power sc-r-power sc-sigma separate-dhdl-file shake-tol sim-temp-high sim-temp-low simulated-tempering simulated-tempering-scaling simulation-part solvent-group split-group0 split-group1 swap-frequency swapcoords symmetrized-transition-matrix table-extension tau-p tau-t tc-grps tcoupl temperature-lambdas threshold tinit user1-grps user2-grps userint1 (0) userint2 (0) userint3 (0) userint4 (0) userreal1 (0) userreal2 (0) userreal3 (0) userreal4 (0) vdw-lambdas vdw-modifier vdwtype verlet-buffer-pressure-tolerance verlet-buffer-tolerance wall-atomtype wall-density wall-ewald-zfac wall-r-linpot wall-type wl-oneovert wl-ratio wl-scale

mininum-var-min mdp option module scripted_gmx_docker_builds utility morse mdp option MPI (メッセージパッシングインターフェース) mts mdp option mts-level2-factor mdp option mts-level2-forces mdp option mts-levels mdp option

N

nbfgscorr mdp option nh-chain-length mdp option niter mdp option nnpot-active mdp option nnpot-embedding mdp option nnpot-input-group mdp option nnpot-link-distance mdp option nnpot-link-type mdp option nnpot-model-input[1-9] mdp option nnpot-modelfile mdp option nst-transition-matrix mdp option nstcalcenergy mdp option nstcgsteep mdp option nstcomm mdp option nstdhdl mdp option

nstdisreout mdp option nstenergy mdp option nsteps mdp option nstexpanded mdp option nstfout mdp option nstlist mdp option nstlog mdp option nstorireout mdp option nstpcouple mdp option nsttcouple mdp option nstvout mdp option nstxout mdp option nstxout-compressed mdp option nwall mdp option

O

OpenCL OpenMP orire mdp option orire-fc mdp option

orire-fitgrp mdp option orire-tau mdp option

P

pair-cutoff mdp option parser (utility モジュール) pbc mdp option pcoupl mdp option pcoupltype mdp option periodic-molecules mdp option pme-order mdp option POST_MERGE_ACCEPTANCE prepare_venv() (scripted_gmx_docker_builds モジュール) print-nose-hoover-chain-variables mdp option pull mdp option pull-constr-tol mdp option pull-coord1-dim mdp option pull-coord1-dx mdp option pull-coord1-expression mdp option pull-coord1-geometry mdp option pull-coord1-groups mdp option pull-coord1-init mdp option pull-coord1-k mdp option pull-coord1-kB mdp option pull-coord1-origin mdp option

pull-coord1-potential-provider mdp option pull-coord1-rate mdp option pull-coord1-start mdp option pull-coord1-type mdp option pull-coord1-vec mdp option pull-cylinder-r mdp option pull-fout-average mdp option pull-group1-name mdp option pull-group1-pbcatom mdp option pull-group1-weights mdp option pull-ncoords mdp option pull-ngroups mdp option pull-nstfout mdp option pull-nstxout mdp option pull-pbc-ref-prev-step-com mdp option pull-print-com mdp option pull-print-components mdp option pull-print-ref-value mdp option pull-xout-average mdp option

Q

QMMM mdp option qmmm-cp2k-active mdp option qmmm-cp2k-qmcharge mdp option qmmm-cp2k-qmfilenames mdp option

qmmm-cp2k-qmgroup mdp option qmmm-cp2k-qmmethod mdp option qmmm-cp2k-qmmultiplicity mdp option QMMM-grps mdp option

R

rcoulomb mdp option rcoulomb-switch mdp option ref-p mdp option ref-t mdp option refcoord-scaling mdp option REGRESSIONTEST_DOWNLOAD cmake option REGRESSIONTEST_PATH cmake option REGRESSIONTESTBRANCH REGRESSIONTESTCOMMIT restraint-lambdas mdp option rlist mdp option rot-eps0 mdp option rot-fit-method0 mdp option rot-group0 mdp option rot-k0 mdp option rot-massw0 mdp option

rot-min-gauss0 mdp option rot-ngroups mdp option rot-nstrout mdp option rot-nstsout mdp option rot-pivot0 mdp option rot-potfit-nsteps0 mdp option rot-potfit-step0 mdp option rot-rate0 mdp option rot-slab-dist0 mdp option rot-type0 mdp option rot-vec0 mdp option rotation mdp option rtpi mdp option rvdw mdp option rvdw-switch mdp option

S

sc-alpha mdp option sc-coul mdp option sc-function mdp option sc-gapsys-scale-linpoint-lj mdp option sc-gapsys-scale-linpoint-q mdp option sc-gapsys-sigma-lj mdp option sc-power mdp option sc-r-power mdp option sc-sigma mdp option scripted_gmx_docker_builds module separate-dhdl-file mdp option shake-tol mdp option sim-temp-high mdp option

sim-temp-low mdp option SIMD simulated-tempering mdp option simulated-tempering-scaling mdp option simulation-part mdp option solvent-group mdp option SOURCE_MD5SUM cmake option split-group0 mdp option split-group1 mdp option swap-frequency mdp option swapcoords mdp option SYCL symmetrized-transition-matrix mdp option

T

table-extension mdp option tau-p mdp option tau-t mdp option tc-grps mdp option tcoupl mdp option temperature-lambdas mdp option

threshold mdp option tinit mdp option trigger-post-merge.py コマンドラインオプション --branch --help --regtest-branch --regtest-commit --token --type -h

U

user1-grps mdp option user2-grps mdp option userint1 (0) mdp option userint2 (0) mdp option userint3 (0) mdp option userint4 (0) mdp option

userreal1 (0) mdp option userreal2 (0) mdp option userreal3 (0) mdp option userreal4 (0) mdp option utility module

V

vdw-lambdas mdp option vdw-modifier mdp option vdwtype mdp option

verlet-buffer-pressure-tolerance mdp option verlet-buffer-tolerance mdp option

W

wall-atomtype mdp option wall-density mdp option wall-ewald-zfac mdp option wall-r-linpot mdp option

wall-type mdp option wl-oneovert mdp option wl-ratio mdp option wl-scale mdp option

た

ただし

の

のみ

イ

イメージ

キ

キャッシュ

コ

コア

シ

ジョブ キャッシュ

ス

スレッド	スレッドの優先度 (ピンニング)

ソ

ソケット

タ

タグ

ト

ドメイン分割

トリガー条件

ノ

ノード

ハ

パーティクル・メッシュ・エワルド

ル

ルール

変

変数

環

環境変数 gmxapi_ROOT

順

順位