From 9144f57727c4ecbe118c2c776811008574941e73 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 18 Sep 2024 22:04:56 +0200 Subject: [PATCH 1/3] fix a big issue for GMX2024 patch I do not know how this got lost because it renders the code unusable --- .../gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp | 8 +++++++- .../src/gromacs/mdrun/md.cpp.preplumed | 1 - .../src/gromacs/mdrun/runner.cpp | 14 +++++++++----- .../src/gromacs/mdrun/runner.cpp.preplumed | 14 +++++++++----- 4 files changed, 25 insertions(+), 12 deletions(-) diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp index 18f0bb0ce1..93a608d00e 100644 --- a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp +++ b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp @@ -1089,6 +1089,13 @@ void gmx::LegacySimulator::do_md() do_verbose && !bPMETunePrinting); upd.updateAfterPartition(state_->numAtoms(), md->cFREEZE, md->cTC, md->cACC); fr_->longRangeNonbondeds->updateAfterPartition(*md); + /* PLUMED */ + if(plumedswitch){ + int nat_home = dd_numHomeAtoms(*cr_->dd); + plumed_cmd(plumedmain,"setAtomsNlocal",&nat_home); + plumed_cmd(plumedmain,"setAtomsGatindex",cr_->dd->globalAtomIndices.data()); + } + /* END PLUMED */ } } @@ -1721,7 +1728,6 @@ void gmx::LegacySimulator::do_md() trotter_update(ir, step, ekind_, - enerd_, state_, total_vir, md->homenr, diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp.preplumed b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp.preplumed index ed25c89fd8..167f7c6018 100644 --- a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp.preplumed +++ b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp.preplumed @@ -1480,7 +1480,6 @@ void gmx::LegacySimulator::do_md() trotter_update(ir, step, ekind_, - enerd_, state_, total_vir, md->homenr, diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp index 7dc23d2fe2..572d09fc69 100644 --- a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp +++ b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp @@ -2248,11 +2248,15 @@ int Mdrunner::mdrunner() deviceStreamManager->context(), deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedLocal), wcycle.get()); - fr->gpuForceReduction[gmx::AtomLocality::NonLocal] = - std::make_unique( - deviceStreamManager->context(), - deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedNonLocal), - wcycle.get()); + + if (runScheduleWork.simulationWork.havePpDomainDecomposition) + { + fr->gpuForceReduction[gmx::AtomLocality::NonLocal] = + std::make_unique( + deviceStreamManager->context(), + deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedNonLocal), + wcycle.get()); + } if (runScheduleWork.simulationWork.useMdGpuGraph) { diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp.preplumed b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp.preplumed index 2e3f56c232..0ff3341b01 100644 --- a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp.preplumed +++ b/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp.preplumed @@ -2234,11 +2234,15 @@ int Mdrunner::mdrunner() deviceStreamManager->context(), deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedLocal), wcycle.get()); - fr->gpuForceReduction[gmx::AtomLocality::NonLocal] = - std::make_unique( - deviceStreamManager->context(), - deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedNonLocal), - wcycle.get()); + + if (runScheduleWork.simulationWork.havePpDomainDecomposition) + { + fr->gpuForceReduction[gmx::AtomLocality::NonLocal] = + std::make_unique( + deviceStreamManager->context(), + deviceStreamManager->stream(gmx::DeviceStreamType::NonBondedNonLocal), + wcycle.get()); + } if (runScheduleWork.simulationWork.useMdGpuGraph) { From 5b31d29b9cff83151388745098acae083deaf654 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 18 Sep 2024 22:06:11 +0200 Subject: [PATCH 2/3] gmx2024.2 to 2024.3 --- patches/{gromacs-2024.2.config => gromacs-2024.3.config} | 0 .../src/gromacs/CMakeLists.txt | 0 .../src/gromacs/CMakeLists.txt.preplumed | 0 .../src/gromacs/mdlib/expanded.cpp | 0 .../src/gromacs/mdlib/expanded.cpp.preplumed | 0 .../src/gromacs/mdlib/expanded.h | 0 .../src/gromacs/mdlib/expanded.h.preplumed | 0 .../src/gromacs/mdlib/sim_util.cpp | 0 .../src/gromacs/mdlib/sim_util.cpp.preplumed | 0 .../src/gromacs/mdrun/legacymdrunoptions.cpp | 0 .../src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed | 0 .../src/gromacs/mdrun/legacymdrunoptions.h | 0 .../src/gromacs/mdrun/legacymdrunoptions.h.preplumed | 0 .../src/gromacs/mdrun/md.cpp | 0 .../src/gromacs/mdrun/md.cpp.preplumed | 0 .../src/gromacs/mdrun/minimize.cpp | 0 .../src/gromacs/mdrun/minimize.cpp.preplumed | 0 .../src/gromacs/mdrun/replicaexchange.cpp | 0 .../src/gromacs/mdrun/replicaexchange.cpp.preplumed | 0 .../src/gromacs/mdrun/replicaexchange.h | 0 .../src/gromacs/mdrun/replicaexchange.h.preplumed | 0 .../src/gromacs/mdrun/rerun.cpp | 0 .../src/gromacs/mdrun/rerun.cpp.preplumed | 0 .../src/gromacs/mdrun/runner.cpp | 0 .../src/gromacs/mdrun/runner.cpp.preplumed | 0 .../src/gromacs/modularsimulator/expandedensembleelement.cpp | 0 .../modularsimulator/expandedensembleelement.cpp.preplumed | 0 .../src/gromacs/taskassignment/decidegpuusage.cpp | 0 .../src/gromacs/taskassignment/decidegpuusage.cpp.preplumed | 0 .../include/gromacs/taskassignment/decidegpuusage.h | 0 .../include/gromacs/taskassignment/decidegpuusage.h.preplumed | 0 31 files changed, 0 insertions(+), 0 deletions(-) rename patches/{gromacs-2024.2.config => gromacs-2024.3.config} (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/CMakeLists.txt (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/CMakeLists.txt.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdlib/expanded.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdlib/expanded.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdlib/expanded.h (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdlib/expanded.h.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdlib/sim_util.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdlib/sim_util.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/legacymdrunoptions.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/legacymdrunoptions.h (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/legacymdrunoptions.h.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/md.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/md.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/minimize.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/minimize.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/replicaexchange.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/replicaexchange.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/replicaexchange.h (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/replicaexchange.h.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/rerun.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/rerun.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/runner.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/mdrun/runner.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/modularsimulator/expandedensembleelement.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/taskassignment/decidegpuusage.cpp (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h (100%) rename patches/{gromacs-2024.2.diff => gromacs-2024.3.diff}/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed (100%) diff --git a/patches/gromacs-2024.2.config b/patches/gromacs-2024.3.config similarity index 100% rename from patches/gromacs-2024.2.config rename to patches/gromacs-2024.3.config diff --git a/patches/gromacs-2024.2.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2024.3.diff/src/gromacs/CMakeLists.txt similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/CMakeLists.txt rename to patches/gromacs-2024.3.diff/src/gromacs/CMakeLists.txt diff --git a/patches/gromacs-2024.2.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/CMakeLists.txt.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/CMakeLists.txt.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/CMakeLists.txt.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.h b/patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.h similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.h rename to patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.h diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.h.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.h.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdlib/expanded.h.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdlib/expanded.h.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdlib/sim_util.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdlib/sim_util.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdlib/sim_util.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdlib/sim_util.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdlib/sim_util.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdlib/sim_util.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdlib/sim_util.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdlib/sim_util.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.h b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.h similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.h rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.h diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/md.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/md.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/md.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/md.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/md.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/minimize.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/minimize.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/minimize.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/minimize.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/minimize.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/minimize.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/minimize.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/minimize.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.h b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.h similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.h rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.h diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.h.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.h.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/replicaexchange.h.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/replicaexchange.h.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/rerun.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/rerun.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/rerun.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/rerun.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/rerun.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/rerun.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/rerun.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/rerun.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/runner.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/runner.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/mdrun/runner.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/mdrun/runner.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/mdrun/runner.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp b/patches/gromacs-2024.3.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp b/patches/gromacs-2024.3.diff/src/gromacs/taskassignment/decidegpuusage.cpp similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp rename to patches/gromacs-2024.3.diff/src/gromacs/taskassignment/decidegpuusage.cpp diff --git a/patches/gromacs-2024.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed diff --git a/patches/gromacs-2024.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h b/patches/gromacs-2024.3.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h rename to patches/gromacs-2024.3.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h diff --git a/patches/gromacs-2024.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed b/patches/gromacs-2024.3.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed similarity index 100% rename from patches/gromacs-2024.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed rename to patches/gromacs-2024.3.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed From c10179e6d62539b8535ef98c4b0ad634be6716a8 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Thu, 19 Sep 2024 14:12:00 +0200 Subject: [PATCH 3/3] run astyle --- src/config/Config.inc.in | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/src/config/Config.inc.in b/src/config/Config.inc.in index 0a6f99e9cf..9c55128e68 100644 --- a/src/config/Config.inc.in +++ b/src/config/Config.inc.in @@ -29,20 +29,20 @@ namespace PLMD { namespace config { namespace { - /// local tool that, given a string, returns a new string which is: - /// - enclosed in single quotes (') - /// - with all single quotes escaped - std::string escapeForSingleQuote(const std::string& input) { - std::string escaped; - for (char c : input) { - if (c == '\'') { - escaped += "'\\''"; - } else { - escaped += c; - } +/// local tool that, given a string, returns a new string which is: +/// - enclosed in single quotes (') +/// - with all single quotes escaped +std::string escapeForSingleQuote(const std::string& input) { + std::string escaped; + for (char c : input) { + if (c == '\'') { + escaped += "'\\''"; + } else { + escaped += c; } - return "'" + escaped + "'"; } + return "'" + escaped + "'"; +} } // This is a fix to allow conda to correctly replace paths in binary files.