From b85017f3a1ca9b21191e72ae828014017932cfb9 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Tue, 27 May 2025 16:03:35 +0200 Subject: [PATCH 01/16] trying to actually using nvhpc in the CI --- .github/workflows/linuxWF.yml | 37 +++++++++++++++++++++++++++++++++-- 1 file changed, 35 insertions(+), 2 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 6261d0cce8..07b37df67d 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -29,7 +29,7 @@ jobs: - -intel- - -pycv-mpi- #this does not install mpi but uses the internal one - - -nvhpc-mpi- + - -nvhpc- steps: - uses: actions/checkout@v4 - uses: actions/cache@v4 @@ -157,6 +157,26 @@ jobs: echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/amd64 /' | sudo tee /etc/apt/sources.list.d/nvhpc.list sudo apt-get update -y sudo apt-get install -y nvhpc-24-3 + NVHOME=/opt/nvidia/hpc_sdk + NVARCH=`uname -s`_`uname -m` + # echo "NVHPC=$NVHOME" >> $GITHUB_ENV + # echo "NVHPC_ROOT=$NVHOME/$NVARCH/24.3" >> $GITHUB_ENV + nvcudadir=$NVHOME/$NVARCH/24.3/cuda + nvcompdir=$NVHOME/$NVARCH/24.3/compilers + nvmathdir=$NVHOME/$NVARCH/24.3/math_libs + nvcommdir=$NVHOME/$NVARCH/24.3/comm_libs + + echo "PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$nvcompdir/extras/qd/bin:$PATH" >> $GITHUB_ENV + # echo "LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcudadir/12.3/targets/x86_64-linux/lib/stubs/:$nvcudadir/extras/CUPTI/lib64:$nvcompdir/extras/qd/lib:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/nccl/lib:$nvcommdir/nvshmem/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV + # echo "CPATH=$nvmathdir/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$nvcompdir/extras/qd/include/qd:$CPATH" >> $GITHUB_ENV + # echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV + + echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV + echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV + #echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV + echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc --enable-modules=all:-membranefusion" >> $GITHUB_ENV + echo "PLUMED_CXXFLAGS=$PLUMED_CXXFLAGS -O3 -gpu=cc80" >> $GITHUB_ENV # nvhpcinstalls his own mpi compilers - name: Install MPI # install MPI at last since it modifies CC and CXX @@ -172,10 +192,23 @@ jobs: echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV pip install --user mpi4py python -c "import mpi4py" + - name: Config PLUMED + id: config + run: | + ccache -s -M 100M + if [[ -n $PLUMED_CXXFLAGS ]]; then + PLUMED_CXXFLAGS_KEY="CXXFLAGS=" + fi + #removed LDFLAGS=-Wl,-rpath,$LD_LIBRARY_PATH + ./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all $PLUMED_CONFIG $PLUMED_CXXFLAGS_KEY"$PLUMED_CXXFLAGS" --prefix="$HOME/opt" + ccache -s -M 100M + - name: Config Log + if: failure() && steps.config.outcome == 'failure' + run: cat config.log + - name: Build PLUMED run: | ccache -s -M 100M - ./configure CXX="ccache $CXX" --enable-boost_serialization --disable-dependency-tracking --enable-modules=all $PLUMED_CONFIG --prefix=$HOME/opt make -j 4 make install # check for global symbols, see https://github.com/plumed/plumed2/issues/549 From e2f12a2f33824ef93396a86f62cd7ffbedc0199c Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Thu, 29 May 2025 08:26:28 +0200 Subject: [PATCH 02/16] trying to use oversubscribe also for nvhpc --- .github/workflows/linuxWF.yml | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 07b37df67d..4115699b1d 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -177,6 +177,14 @@ jobs: echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc --enable-modules=all:-membranefusion" >> $GITHUB_ENV echo "PLUMED_CXXFLAGS=$PLUMED_CXXFLAGS -O3 -gpu=cc80" >> $GITHUB_ENV + echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV + + # Using the same environment variables as the plain mpi installation + echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV + echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV + echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV + echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV + echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV # nvhpcinstalls his own mpi compilers - name: Install MPI # install MPI at last since it modifies CC and CXX From d18da1e6f52023d654cf1c1753d881692b1043cd Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Thu, 29 May 2025 09:38:09 +0200 Subject: [PATCH 03/16] -rebase this away?- asserting that pcv is initialized --- src/bias/MetaD.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp index e48dd19a5c..579766950c 100644 --- a/src/bias/MetaD.cpp +++ b/src/bias/MetaD.cpp @@ -2121,7 +2121,7 @@ double MetaD::evaluateGaussian(const std::vector& cv, const Gaussian& hi // but when using doInt it is easier to locally replace cv[0] with // the upper/lower limit in case it is out of range double tmpcv[1]; - const double *pcv=NULL; // pointer to cv + const double *pcv=nullptr; // pointer to cv if(ncv>0) { pcv=&cv[0]; } @@ -2136,7 +2136,7 @@ double MetaD::evaluateGaussian(const std::vector& cv, const Gaussian& hi } pcv=&(tmpcv[0]); } - + plumed_assert(pcv); double dp2=0.0; if(hill.multivariate) { unsigned k=0; From 4fc9c7af0110e3494740ab8afdeb23d6bd861943 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Thu, 29 May 2025 11:59:16 +0200 Subject: [PATCH 04/16] -rebase this away?- removing mpi --- .github/workflows/linuxWF.yml | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 4115699b1d..668c4c5ac6 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -171,13 +171,15 @@ jobs: # echo "CPATH=$nvmathdir/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$nvcompdir/extras/qd/include/qd:$CPATH" >> $GITHUB_ENV # echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV - echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV - echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV + # echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV + echo "CXX=nvc++" >> $GITHUB_ENV + # echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV + echo "CC=nvcc" >> $GITHUB_ENV #echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc --enable-modules=all:-membranefusion" >> $GITHUB_ENV echo "PLUMED_CXXFLAGS=$PLUMED_CXXFLAGS -O3 -gpu=cc80" >> $GITHUB_ENV - echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV + # echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV # Using the same environment variables as the plain mpi installation echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV From 0b711cb7d3c0f4eded1b5c47b74ae4a87bc5d031 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Mon, 16 Jun 2025 10:21:38 +0200 Subject: [PATCH 05/16] simplifying the CI -rebase away- --- .github/workflows/linuxWF.yml | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 668c4c5ac6..7735e24ea5 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -19,15 +19,15 @@ jobs: fail-fast: false matrix: variant: - - -doc-mpi- - - -mpi- - - -coverage-mpi- - - -debug- - - -debug-mpi- + # - -doc-mpi- + # - -mpi- + # - -coverage-mpi- + # - -debug- + # - -debug-mpi- # temporarily commented out # see https://github.com/plumed/plumed2/issues/976 - - -intel- - - -pycv-mpi- + # - -intel- + # - -pycv-mpi- #this does not install mpi but uses the internal one - -nvhpc- steps: @@ -178,7 +178,8 @@ jobs: #echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc --enable-modules=all:-membranefusion" >> $GITHUB_ENV - echo "PLUMED_CXXFLAGS=$PLUMED_CXXFLAGS -O3 -gpu=cc80" >> $GITHUB_ENV + echo "multicore makes openacc statements target CPU" + echo "PLUMED_CXXFLAGS=$PLUMED_CXXFLAGS -O3 -gpu=multicore" >> $GITHUB_ENV # echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV # Using the same environment variables as the plain mpi installation From bb685240b9d29ba2bffa47ab48056575c22ce1cd Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Mon, 16 Jun 2025 11:39:43 +0200 Subject: [PATCH 06/16] trying the new settings in nvhpc --- .github/workflows/linuxWF.yml | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 7735e24ea5..60b99f6a6f 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -171,15 +171,12 @@ jobs: # echo "CPATH=$nvmathdir/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$nvcompdir/extras/qd/include/qd:$CPATH" >> $GITHUB_ENV # echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV - # echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV - echo "CXX=nvc++" >> $GITHUB_ENV - # echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV - echo "CC=nvcc" >> $GITHUB_ENV - #echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV + echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV + nvc++ -help -gpu + echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV + echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" - echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc --enable-modules=all:-membranefusion" >> $GITHUB_ENV - echo "multicore makes openacc statements target CPU" - echo "PLUMED_CXXFLAGS=$PLUMED_CXXFLAGS -O3 -gpu=multicore" >> $GITHUB_ENV + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion" >> $GITHUB_ENV # echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV # Using the same environment variables as the plain mpi installation From f8e2e3f7e7c4334aae8d0cae12c5d751eba8a645 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Mon, 16 Jun 2025 11:55:48 +0200 Subject: [PATCH 07/16] check the list of avaiable -gpu options --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 60b99f6a6f..83cb15eb70 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -172,7 +172,7 @@ jobs: # echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV - nvc++ -help -gpu + $nvcompdir/nvc++ -help -gpu echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" From 57d6fa9347d0f987885adc51791e9c16e476bb25 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Mon, 16 Jun 2025 13:01:18 +0200 Subject: [PATCH 08/16] correction how to run nvc++ --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 83cb15eb70..24320afbf8 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -172,7 +172,7 @@ jobs: # echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV - $nvcompdir/nvc++ -help -gpu + $nvcompdir/bin/nvc++ -help -gpu echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" From e1addfff7c5d07ed78df99e701c89db4ffc3ef07 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Tue, 17 Jun 2025 14:04:19 +0200 Subject: [PATCH 09/16] Moved the explicit specializations of writeInGraph in Custom.cpp --- src/cltools/ShowGraph.cpp | 9 +++++---- src/function/Custom.cpp | 19 +++++++++++++++++++ src/function/FunctionOfMatrix.cpp | 13 ------------- src/function/FunctionOfScalar.cpp | 14 -------------- src/function/FunctionOfVector.cpp | 13 ------------- 5 files changed, 24 insertions(+), 44 deletions(-) diff --git a/src/cltools/ShowGraph.cpp b/src/cltools/ShowGraph.cpp index 25d46672df..9c1dc00642 100644 --- a/src/cltools/ShowGraph.cpp +++ b/src/cltools/ShowGraph.cpp @@ -338,7 +338,7 @@ int ShowGraph::main(FILE* in, FILE*out,Communicator& pc) { if( a->getName()=="DOMAIN_DECOMPOSITION" || a->getLabel()=="posx" || a->getLabel()=="posy" || a->getLabel()=="posz" || a->getLabel()=="Masses" || a->getLabel()=="Charges" ) { continue; } - ActionToPutData* ap=dynamic_cast(a); + ActionToPutData* ap=a->castToActionToPutData(); if( ap ) { ofile.printf("%s(\"label=%s \n %s \n\")\n", getLabel(a).c_str(), getLabel(a,true).c_str(), a->writeInGraph().c_str() ); continue; @@ -347,12 +347,13 @@ int ShowGraph::main(FILE* in, FILE*out,Communicator& pc) { if( as ) { continue ; } - ActionWithValue* av=dynamic_cast(a); - ActionWithArguments* aaa=dynamic_cast(a); - ActionAtomistic* at=dynamic_cast(a); + // Print out the connections between nodes + ActionAtomistic* at=a->castToActionAtomistic(); printAtomConnections( at, linkcount, false, ofile ); + ActionWithArguments* aaa=a->castToActionWithArguments(); printArgumentConnections( aaa, linkcount, false, ofile ); + ActionWithValue* av=a->castToActionWithValue(); // Print out the nodes if( !av ) { ofile.printf("%s(\"label=%s \n %s \n\")\n", getLabel(a).c_str(), getLabel(a,true).c_str(), a->writeInGraph().c_str() ); diff --git a/src/function/Custom.cpp b/src/function/Custom.cpp index 5a27dde287..59dd48aba1 100644 --- a/src/function/Custom.cpp +++ b/src/function/Custom.cpp @@ -450,6 +450,25 @@ one (`c`). */ //+ENDPLUMEDOC +template <> +std::string FunctionOfScalar::writeInGraph() const { + std::size_t und = getName().find_last_of("_"); + std::cerr <<"FunctionOfScalar::writeInGraph()\n"; + return getName().substr(0,und) + "\nFUNC=" + myfunc.func; +} + +template <> +std::string FunctionOfVector::writeInGraph() const { + std::size_t und = getName().find_last_of("_"); + return getName().substr(0,und) + "\nFUNC=" + taskmanager.getActionInput().f.func; +} + +template <> +std::string FunctionOfMatrix::writeInGraph() const { + std::size_t und = getName().find_last_of("_"); + return getName().substr(0,und) + "\nFUNC=" + taskmanager.getActionInput().f.func; +} + typedef FunctionShortcut CustomShortcut; PLUMED_REGISTER_ACTION(CustomShortcut,"CUSTOM") PLUMED_REGISTER_ACTION(CustomShortcut,"MATHEVAL") diff --git a/src/function/FunctionOfMatrix.cpp b/src/function/FunctionOfMatrix.cpp index 51128063d2..bf65ec2abb 100644 --- a/src/function/FunctionOfMatrix.cpp +++ b/src/function/FunctionOfMatrix.cpp @@ -20,16 +20,3 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionOfMatrix.h" -#include "Custom.h" - -namespace PLMD { -namespace function { - -template <> -std::string FunctionOfMatrix::writeInGraph() const { - std::size_t und = getName().find_last_of("_"); - return getName().substr(0,und) + "\nFUNC=" + taskmanager.getActionInput().f.func; -} - -} -} diff --git a/src/function/FunctionOfScalar.cpp b/src/function/FunctionOfScalar.cpp index 9bf91e9b8c..8278c4b411 100644 --- a/src/function/FunctionOfScalar.cpp +++ b/src/function/FunctionOfScalar.cpp @@ -20,17 +20,3 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionOfScalar.h" -#include "Custom.h" - -namespace PLMD { -namespace function { - -template <> -std::string FunctionOfScalar::writeInGraph() const { - std::size_t und = getName().find_last_of("_"); - return getName().substr(0,und) + "\nFUNC=" + myfunc.func; -} - -} -} - diff --git a/src/function/FunctionOfVector.cpp b/src/function/FunctionOfVector.cpp index f574127a8a..1418881c63 100644 --- a/src/function/FunctionOfVector.cpp +++ b/src/function/FunctionOfVector.cpp @@ -20,16 +20,3 @@ along with plumed. If not, see . +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionOfVector.h" -#include "Custom.h" - -namespace PLMD { -namespace function { - -template <> -std::string FunctionOfVector::writeInGraph() const { - std::size_t und = getName().find_last_of("_"); - return getName().substr(0,und) + "\nFUNC=" + taskmanager.getActionInput().f.func; -} - -} -} From 000a59649474d64688b2490345bf0b007aca6609 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Mon, 30 Jun 2025 09:50:27 +0200 Subject: [PATCH 10/16] reducign precision in some tests --- .../HILLS-nonperiodic-case1.reference | 40 +++++++++---------- .../HILLS-nonperiodic-case2.reference | 40 +++++++++---------- .../HILLS-periodic-case1.reference | 40 +++++++++---------- .../HILLS-periodic-case2.reference | 40 +++++++++---------- regtest/basic/rt-ttmetad0/plumed.dat | 4 ++ .../basic/rt-ttmetad1/HILLS-case1.reference | 40 +++++++++---------- .../basic/rt-ttmetad1/HILLS-case2.reference | 40 +++++++++---------- .../basic/rt-ttmetad1/HILLS-case3.reference | 40 +++++++++---------- .../basic/rt-ttmetad1/HILLS-case4.reference | 40 +++++++++---------- .../basic/rt-ttmetad1/HILLS-case5.reference | 40 +++++++++---------- .../basic/rt-ttmetad1/HILLS-case6.reference | 40 +++++++++---------- regtest/basic/rt-ttmetad1/plumed.dat | 6 +++ 12 files changed, 210 insertions(+), 200 deletions(-) diff --git a/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case1.reference b/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case1.reference index 7e4aff15a3..5d7c163a44 100644 --- a/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case1.reference +++ b/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case1.reference @@ -1,23 +1,23 @@ #! FIELDS time psi sigma_psi height biasf #! SET multivariate false #! SET kerneltype stretched-gaussian - 1 1.938132764982607 0.2 1.2 -1 - 2 1.966349061093571 0.2 1.2 -1 - 3 1.988460591924974 0.2 1.2 -1 - 4 1.890108457957857 0.2 1.2 -1 - 5 2.030630313314516 0.2 1.2 -1 - 6 1.877631741588439 0.2 1.2 -1 - 7 1.9487542529822 0.2 1.2 -1 - 8 1.902457857730782 0.2 1.2 -1 - 9 1.981347055320541 0.2 1.2 -1 - 10 1.968444216110897 0.2 1.2 -1 - 11 1.980702405742474 0.2 1.2 -1 - 12 1.948618696187008 0.2 1.2 -1 - 13 1.954734059705066 0.2 1.2 -1 - 14 2.041520579428038 0.2 1.2 -1 - 15 1.916576972544074 0.2 1.2 -1 - 16 1.94328347326306 0.2 1.2 -1 - 17 2.062462992805603 0.2 1.2 -1 - 18 1.943260862166429 0.2 1.2 -1 - 19 1.964159206212332 0.2 1.2 -1 - 20 1.929638968944854 0.2 1.2 -1 + 1.00000000000000 1.93813276498261 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 1.96634906109357 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 1.98846059192497 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 1.89010845795786 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 2.03063031331452 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 1.87763174158844 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 1.94875425298220 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 1.90245785773078 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 1.98134705532054 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 1.96844421611090 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 1.98070240574247 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 1.94861869618701 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 1.95473405970507 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 2.04152057942804 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 1.91657697254407 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 1.94328347326306 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 2.06246299280560 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 1.94326086216643 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 1.96415920621233 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 1.92963896894485 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case2.reference b/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case2.reference index 7e4aff15a3..5d7c163a44 100644 --- a/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case2.reference +++ b/regtest/basic/rt-ttmetad0/HILLS-nonperiodic-case2.reference @@ -1,23 +1,23 @@ #! FIELDS time psi sigma_psi height biasf #! SET multivariate false #! SET kerneltype stretched-gaussian - 1 1.938132764982607 0.2 1.2 -1 - 2 1.966349061093571 0.2 1.2 -1 - 3 1.988460591924974 0.2 1.2 -1 - 4 1.890108457957857 0.2 1.2 -1 - 5 2.030630313314516 0.2 1.2 -1 - 6 1.877631741588439 0.2 1.2 -1 - 7 1.9487542529822 0.2 1.2 -1 - 8 1.902457857730782 0.2 1.2 -1 - 9 1.981347055320541 0.2 1.2 -1 - 10 1.968444216110897 0.2 1.2 -1 - 11 1.980702405742474 0.2 1.2 -1 - 12 1.948618696187008 0.2 1.2 -1 - 13 1.954734059705066 0.2 1.2 -1 - 14 2.041520579428038 0.2 1.2 -1 - 15 1.916576972544074 0.2 1.2 -1 - 16 1.94328347326306 0.2 1.2 -1 - 17 2.062462992805603 0.2 1.2 -1 - 18 1.943260862166429 0.2 1.2 -1 - 19 1.964159206212332 0.2 1.2 -1 - 20 1.929638968944854 0.2 1.2 -1 + 1.00000000000000 1.93813276498261 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 1.96634906109357 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 1.98846059192497 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 1.89010845795786 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 2.03063031331452 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 1.87763174158844 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 1.94875425298220 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 1.90245785773078 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 1.98134705532054 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 1.96844421611090 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 1.98070240574247 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 1.94861869618701 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 1.95473405970507 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 2.04152057942804 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 1.91657697254407 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 1.94328347326306 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 2.06246299280560 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 1.94326086216643 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 1.96415920621233 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 1.92963896894485 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad0/HILLS-periodic-case1.reference b/regtest/basic/rt-ttmetad0/HILLS-periodic-case1.reference index b4c044655d..478c3aa17f 100644 --- a/regtest/basic/rt-ttmetad0/HILLS-periodic-case1.reference +++ b/regtest/basic/rt-ttmetad0/HILLS-periodic-case1.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 0.2 1.2 -1 - 2 -1.324349464027241 0.2 1.2 -1 - 3 -1.334014372833683 0.2 1.2 -1 - 4 -1.461334733547937 0.2 1.2 -1 - 5 -1.220227832598179 0.2 1.2 -1 - 6 -1.388275748836901 0.2 1.2 -1 - 7 -1.548083770068421 0.2 1.2 -1 - 8 -1.842857738569458 0.2 1.2 -1 - 9 -2.242442614461024 0.2 1.2 -1 - 10 -1.148221252978592 0.2 1.2 -1 - 11 -1.757993684553651 0.2 1.2 -1 - 12 -1.318567054245503 0.2 1.2 -1 - 13 -2.991104158561357 0.2 1.2 -1 - 14 -1.411190277910799 0.2 1.2 -1 - 15 -2.59947290674873 0.2 1.2 -1 - 16 -1.460820764733805 0.2 1.2 -1 - 17 -1.379146894998496 0.2 1.2 -1 - 18 -1.677124361971585 0.2 1.2 -1 - 19 -1.524070841192655 0.2 1.2 -1 - 20 -1.199652274777625 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad0/HILLS-periodic-case2.reference b/regtest/basic/rt-ttmetad0/HILLS-periodic-case2.reference index b4c044655d..478c3aa17f 100644 --- a/regtest/basic/rt-ttmetad0/HILLS-periodic-case2.reference +++ b/regtest/basic/rt-ttmetad0/HILLS-periodic-case2.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 0.2 1.2 -1 - 2 -1.324349464027241 0.2 1.2 -1 - 3 -1.334014372833683 0.2 1.2 -1 - 4 -1.461334733547937 0.2 1.2 -1 - 5 -1.220227832598179 0.2 1.2 -1 - 6 -1.388275748836901 0.2 1.2 -1 - 7 -1.548083770068421 0.2 1.2 -1 - 8 -1.842857738569458 0.2 1.2 -1 - 9 -2.242442614461024 0.2 1.2 -1 - 10 -1.148221252978592 0.2 1.2 -1 - 11 -1.757993684553651 0.2 1.2 -1 - 12 -1.318567054245503 0.2 1.2 -1 - 13 -2.991104158561357 0.2 1.2 -1 - 14 -1.411190277910799 0.2 1.2 -1 - 15 -2.59947290674873 0.2 1.2 -1 - 16 -1.460820764733805 0.2 1.2 -1 - 17 -1.379146894998496 0.2 1.2 -1 - 18 -1.677124361971585 0.2 1.2 -1 - 19 -1.524070841192655 0.2 1.2 -1 - 20 -1.199652274777625 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad0/plumed.dat b/regtest/basic/rt-ttmetad0/plumed.dat index 76d19f0626..1fe1f36e20 100644 --- a/regtest/basic/rt-ttmetad0/plumed.dat +++ b/regtest/basic/rt-ttmetad0/plumed.dat @@ -18,6 +18,7 @@ METAD ... GRID_MIN=0 GRID_MAX=pi GRID_BIN=10 + FMT=%23.14f ... METAD METAD ... @@ -35,6 +36,7 @@ METAD ... GRID_MIN=0 GRID_MAX=pi GRID_BIN=10 + FMT=%23.14f ... METAD METAD ... @@ -52,6 +54,7 @@ METAD ... GRID_MIN=-pi GRID_MAX=pi GRID_BIN=10 + FMT=%23.14f ... METAD METAD ... @@ -69,6 +72,7 @@ METAD ... GRID_MIN=-pi GRID_MAX=pi GRID_BIN=10 + FMT=%23.14f ... METAD PRINT ... diff --git a/regtest/basic/rt-ttmetad1/HILLS-case1.reference b/regtest/basic/rt-ttmetad1/HILLS-case1.reference index 22262413b9..b8b1e9a4c3 100644 --- a/regtest/basic/rt-ttmetad1/HILLS-case1.reference +++ b/regtest/basic/rt-ttmetad1/HILLS-case1.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 1.938132764982607 0.2 0.2 1.2 -1 - 2 -1.324349464027241 1.966349061093571 0.2 0.2 1.2 -1 - 3 -1.334014372833683 1.988460591924974 0.2 0.2 1.2 -1 - 4 -1.461334733547937 1.890108457957857 0.2 0.2 1.2 -1 - 5 -1.220227832598179 2.030630313314516 0.2 0.2 1.2 -1 - 6 -1.388275748836901 1.877631741588439 0.2 0.2 1.2 -1 - 7 -1.548083770068421 1.9487542529822 0.2 0.2 1.2 -1 - 8 -1.842857738569458 1.902457857730782 0.2 0.2 1.2 -1 - 9 -2.242442614461024 1.981347055320541 0.2 0.2 1.2 -1 - 10 -1.148221252978592 1.968444216110897 0.2 0.2 1.2 -1 - 11 -1.757993684553651 1.980702405742474 0.2 0.2 1.2 -1 - 12 -1.318567054245503 1.948618696187008 0.2 0.2 1.2 -1 - 13 -2.991104158561357 1.954734059705066 0.2 0.2 1.2 -1 - 14 -1.411190277910799 2.041520579428038 0.2 0.2 1.2 -1 - 15 -2.59947290674873 1.916576972544074 0.2 0.2 1.2 -1 - 16 -1.460820764733805 1.94328347326306 0.2 0.2 1.2 -1 - 17 -1.379146894998496 2.062462992805603 0.2 0.2 1.2 -1 - 18 -1.677124361971585 1.943260862166429 0.2 0.2 1.2 -1 - 19 -1.524070841192655 1.964159206212332 0.2 0.2 1.2 -1 - 20 -1.199652274777625 1.929638968944854 0.2 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 1.93813276498261 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 1.96634906109357 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 1.98846059192497 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 1.89010845795786 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 2.03063031331452 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 1.87763174158844 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 1.94875425298220 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 1.90245785773078 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 1.98134705532054 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 1.96844421611090 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 1.98070240574247 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 1.94861869618701 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 1.95473405970507 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 2.04152057942804 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 1.91657697254407 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 1.94328347326306 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 2.06246299280560 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 1.94326086216643 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 1.96415920621233 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 1.92963896894485 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad1/HILLS-case2.reference b/regtest/basic/rt-ttmetad1/HILLS-case2.reference index 22262413b9..b8b1e9a4c3 100644 --- a/regtest/basic/rt-ttmetad1/HILLS-case2.reference +++ b/regtest/basic/rt-ttmetad1/HILLS-case2.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 1.938132764982607 0.2 0.2 1.2 -1 - 2 -1.324349464027241 1.966349061093571 0.2 0.2 1.2 -1 - 3 -1.334014372833683 1.988460591924974 0.2 0.2 1.2 -1 - 4 -1.461334733547937 1.890108457957857 0.2 0.2 1.2 -1 - 5 -1.220227832598179 2.030630313314516 0.2 0.2 1.2 -1 - 6 -1.388275748836901 1.877631741588439 0.2 0.2 1.2 -1 - 7 -1.548083770068421 1.9487542529822 0.2 0.2 1.2 -1 - 8 -1.842857738569458 1.902457857730782 0.2 0.2 1.2 -1 - 9 -2.242442614461024 1.981347055320541 0.2 0.2 1.2 -1 - 10 -1.148221252978592 1.968444216110897 0.2 0.2 1.2 -1 - 11 -1.757993684553651 1.980702405742474 0.2 0.2 1.2 -1 - 12 -1.318567054245503 1.948618696187008 0.2 0.2 1.2 -1 - 13 -2.991104158561357 1.954734059705066 0.2 0.2 1.2 -1 - 14 -1.411190277910799 2.041520579428038 0.2 0.2 1.2 -1 - 15 -2.59947290674873 1.916576972544074 0.2 0.2 1.2 -1 - 16 -1.460820764733805 1.94328347326306 0.2 0.2 1.2 -1 - 17 -1.379146894998496 2.062462992805603 0.2 0.2 1.2 -1 - 18 -1.677124361971585 1.943260862166429 0.2 0.2 1.2 -1 - 19 -1.524070841192655 1.964159206212332 0.2 0.2 1.2 -1 - 20 -1.199652274777625 1.929638968944854 0.2 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 1.93813276498261 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 1.96634906109357 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 1.98846059192497 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 1.89010845795786 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 2.03063031331452 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 1.87763174158844 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 1.94875425298220 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 1.90245785773078 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 1.98134705532054 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 1.96844421611090 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 1.98070240574247 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 1.94861869618701 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 1.95473405970507 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 2.04152057942804 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 1.91657697254407 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 1.94328347326306 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 2.06246299280560 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 1.94326086216643 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 1.96415920621233 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 1.92963896894485 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad1/HILLS-case3.reference b/regtest/basic/rt-ttmetad1/HILLS-case3.reference index 22262413b9..b8b1e9a4c3 100644 --- a/regtest/basic/rt-ttmetad1/HILLS-case3.reference +++ b/regtest/basic/rt-ttmetad1/HILLS-case3.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 1.938132764982607 0.2 0.2 1.2 -1 - 2 -1.324349464027241 1.966349061093571 0.2 0.2 1.2 -1 - 3 -1.334014372833683 1.988460591924974 0.2 0.2 1.2 -1 - 4 -1.461334733547937 1.890108457957857 0.2 0.2 1.2 -1 - 5 -1.220227832598179 2.030630313314516 0.2 0.2 1.2 -1 - 6 -1.388275748836901 1.877631741588439 0.2 0.2 1.2 -1 - 7 -1.548083770068421 1.9487542529822 0.2 0.2 1.2 -1 - 8 -1.842857738569458 1.902457857730782 0.2 0.2 1.2 -1 - 9 -2.242442614461024 1.981347055320541 0.2 0.2 1.2 -1 - 10 -1.148221252978592 1.968444216110897 0.2 0.2 1.2 -1 - 11 -1.757993684553651 1.980702405742474 0.2 0.2 1.2 -1 - 12 -1.318567054245503 1.948618696187008 0.2 0.2 1.2 -1 - 13 -2.991104158561357 1.954734059705066 0.2 0.2 1.2 -1 - 14 -1.411190277910799 2.041520579428038 0.2 0.2 1.2 -1 - 15 -2.59947290674873 1.916576972544074 0.2 0.2 1.2 -1 - 16 -1.460820764733805 1.94328347326306 0.2 0.2 1.2 -1 - 17 -1.379146894998496 2.062462992805603 0.2 0.2 1.2 -1 - 18 -1.677124361971585 1.943260862166429 0.2 0.2 1.2 -1 - 19 -1.524070841192655 1.964159206212332 0.2 0.2 1.2 -1 - 20 -1.199652274777625 1.929638968944854 0.2 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 1.93813276498261 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 1.96634906109357 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 1.98846059192497 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 1.89010845795786 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 2.03063031331452 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 1.87763174158844 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 1.94875425298220 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 1.90245785773078 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 1.98134705532054 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 1.96844421611090 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 1.98070240574247 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 1.94861869618701 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 1.95473405970507 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 2.04152057942804 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 1.91657697254407 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 1.94328347326306 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 2.06246299280560 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 1.94326086216643 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 1.96415920621233 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 1.92963896894485 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad1/HILLS-case4.reference b/regtest/basic/rt-ttmetad1/HILLS-case4.reference index 22262413b9..b8b1e9a4c3 100644 --- a/regtest/basic/rt-ttmetad1/HILLS-case4.reference +++ b/regtest/basic/rt-ttmetad1/HILLS-case4.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 1.938132764982607 0.2 0.2 1.2 -1 - 2 -1.324349464027241 1.966349061093571 0.2 0.2 1.2 -1 - 3 -1.334014372833683 1.988460591924974 0.2 0.2 1.2 -1 - 4 -1.461334733547937 1.890108457957857 0.2 0.2 1.2 -1 - 5 -1.220227832598179 2.030630313314516 0.2 0.2 1.2 -1 - 6 -1.388275748836901 1.877631741588439 0.2 0.2 1.2 -1 - 7 -1.548083770068421 1.9487542529822 0.2 0.2 1.2 -1 - 8 -1.842857738569458 1.902457857730782 0.2 0.2 1.2 -1 - 9 -2.242442614461024 1.981347055320541 0.2 0.2 1.2 -1 - 10 -1.148221252978592 1.968444216110897 0.2 0.2 1.2 -1 - 11 -1.757993684553651 1.980702405742474 0.2 0.2 1.2 -1 - 12 -1.318567054245503 1.948618696187008 0.2 0.2 1.2 -1 - 13 -2.991104158561357 1.954734059705066 0.2 0.2 1.2 -1 - 14 -1.411190277910799 2.041520579428038 0.2 0.2 1.2 -1 - 15 -2.59947290674873 1.916576972544074 0.2 0.2 1.2 -1 - 16 -1.460820764733805 1.94328347326306 0.2 0.2 1.2 -1 - 17 -1.379146894998496 2.062462992805603 0.2 0.2 1.2 -1 - 18 -1.677124361971585 1.943260862166429 0.2 0.2 1.2 -1 - 19 -1.524070841192655 1.964159206212332 0.2 0.2 1.2 -1 - 20 -1.199652274777625 1.929638968944854 0.2 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 1.93813276498261 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 1.96634906109357 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 1.98846059192497 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 1.89010845795786 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 2.03063031331452 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 1.87763174158844 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 1.94875425298220 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 1.90245785773078 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 1.98134705532054 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 1.96844421611090 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 1.98070240574247 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 1.94861869618701 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 1.95473405970507 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 2.04152057942804 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 1.91657697254407 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 1.94328347326306 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 2.06246299280560 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 1.94326086216643 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 1.96415920621233 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 1.92963896894485 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad1/HILLS-case5.reference b/regtest/basic/rt-ttmetad1/HILLS-case5.reference index 22262413b9..b8b1e9a4c3 100644 --- a/regtest/basic/rt-ttmetad1/HILLS-case5.reference +++ b/regtest/basic/rt-ttmetad1/HILLS-case5.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 1.938132764982607 0.2 0.2 1.2 -1 - 2 -1.324349464027241 1.966349061093571 0.2 0.2 1.2 -1 - 3 -1.334014372833683 1.988460591924974 0.2 0.2 1.2 -1 - 4 -1.461334733547937 1.890108457957857 0.2 0.2 1.2 -1 - 5 -1.220227832598179 2.030630313314516 0.2 0.2 1.2 -1 - 6 -1.388275748836901 1.877631741588439 0.2 0.2 1.2 -1 - 7 -1.548083770068421 1.9487542529822 0.2 0.2 1.2 -1 - 8 -1.842857738569458 1.902457857730782 0.2 0.2 1.2 -1 - 9 -2.242442614461024 1.981347055320541 0.2 0.2 1.2 -1 - 10 -1.148221252978592 1.968444216110897 0.2 0.2 1.2 -1 - 11 -1.757993684553651 1.980702405742474 0.2 0.2 1.2 -1 - 12 -1.318567054245503 1.948618696187008 0.2 0.2 1.2 -1 - 13 -2.991104158561357 1.954734059705066 0.2 0.2 1.2 -1 - 14 -1.411190277910799 2.041520579428038 0.2 0.2 1.2 -1 - 15 -2.59947290674873 1.916576972544074 0.2 0.2 1.2 -1 - 16 -1.460820764733805 1.94328347326306 0.2 0.2 1.2 -1 - 17 -1.379146894998496 2.062462992805603 0.2 0.2 1.2 -1 - 18 -1.677124361971585 1.943260862166429 0.2 0.2 1.2 -1 - 19 -1.524070841192655 1.964159206212332 0.2 0.2 1.2 -1 - 20 -1.199652274777625 1.929638968944854 0.2 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 1.93813276498261 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 1.96634906109357 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 1.98846059192497 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 1.89010845795786 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 2.03063031331452 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 1.87763174158844 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 1.94875425298220 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 1.90245785773078 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 1.98134705532054 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 1.96844421611090 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 1.98070240574247 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 1.94861869618701 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 1.95473405970507 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 2.04152057942804 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 1.91657697254407 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 1.94328347326306 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 2.06246299280560 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 1.94326086216643 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 1.96415920621233 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 1.92963896894485 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad1/HILLS-case6.reference b/regtest/basic/rt-ttmetad1/HILLS-case6.reference index 22262413b9..b8b1e9a4c3 100644 --- a/regtest/basic/rt-ttmetad1/HILLS-case6.reference +++ b/regtest/basic/rt-ttmetad1/HILLS-case6.reference @@ -3,23 +3,23 @@ #! SET kerneltype stretched-gaussian #! SET min_phi -pi #! SET max_phi pi - 1 -1.483864797032211 1.938132764982607 0.2 0.2 1.2 -1 - 2 -1.324349464027241 1.966349061093571 0.2 0.2 1.2 -1 - 3 -1.334014372833683 1.988460591924974 0.2 0.2 1.2 -1 - 4 -1.461334733547937 1.890108457957857 0.2 0.2 1.2 -1 - 5 -1.220227832598179 2.030630313314516 0.2 0.2 1.2 -1 - 6 -1.388275748836901 1.877631741588439 0.2 0.2 1.2 -1 - 7 -1.548083770068421 1.9487542529822 0.2 0.2 1.2 -1 - 8 -1.842857738569458 1.902457857730782 0.2 0.2 1.2 -1 - 9 -2.242442614461024 1.981347055320541 0.2 0.2 1.2 -1 - 10 -1.148221252978592 1.968444216110897 0.2 0.2 1.2 -1 - 11 -1.757993684553651 1.980702405742474 0.2 0.2 1.2 -1 - 12 -1.318567054245503 1.948618696187008 0.2 0.2 1.2 -1 - 13 -2.991104158561357 1.954734059705066 0.2 0.2 1.2 -1 - 14 -1.411190277910799 2.041520579428038 0.2 0.2 1.2 -1 - 15 -2.59947290674873 1.916576972544074 0.2 0.2 1.2 -1 - 16 -1.460820764733805 1.94328347326306 0.2 0.2 1.2 -1 - 17 -1.379146894998496 2.062462992805603 0.2 0.2 1.2 -1 - 18 -1.677124361971585 1.943260862166429 0.2 0.2 1.2 -1 - 19 -1.524070841192655 1.964159206212332 0.2 0.2 1.2 -1 - 20 -1.199652274777625 1.929638968944854 0.2 0.2 1.2 -1 + 1.00000000000000 -1.48386479703221 1.93813276498261 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 2.00000000000000 -1.32434946402724 1.96634906109357 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 3.00000000000000 -1.33401437283368 1.98846059192497 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 4.00000000000000 -1.46133473354794 1.89010845795786 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 5.00000000000000 -1.22022783259818 2.03063031331452 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 6.00000000000000 -1.38827574883690 1.87763174158844 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 7.00000000000000 -1.54808377006842 1.94875425298220 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 8.00000000000000 -1.84285773856946 1.90245785773078 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 9.00000000000000 -2.24244261446102 1.98134705532054 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 10.00000000000000 -1.14822125297859 1.96844421611090 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 11.00000000000000 -1.75799368455365 1.98070240574247 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 12.00000000000000 -1.31856705424550 1.94861869618701 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 13.00000000000000 -2.99110415856136 1.95473405970507 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 14.00000000000000 -1.41119027791080 2.04152057942804 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 15.00000000000000 -2.59947290674873 1.91657697254407 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 16.00000000000000 -1.46082076473381 1.94328347326306 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 17.00000000000000 -1.37914689499850 2.06246299280560 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 18.00000000000000 -1.67712436197158 1.94326086216643 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 19.00000000000000 -1.52407084119266 1.96415920621233 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 + 20.00000000000000 -1.19965227477763 1.92963896894485 0.20000000000000 0.20000000000000 1.20000000000000 -1.00000000000000 diff --git a/regtest/basic/rt-ttmetad1/plumed.dat b/regtest/basic/rt-ttmetad1/plumed.dat index 774bdb7da9..2a9e5467e3 100644 --- a/regtest/basic/rt-ttmetad1/plumed.dat +++ b/regtest/basic/rt-ttmetad1/plumed.dat @@ -18,6 +18,7 @@ METAD ... GRID_MIN=-pi,0 GRID_MAX=pi,pi GRID_BIN=10,10 + FMT=%23.14f ... METAD METAD ... @@ -35,6 +36,7 @@ METAD ... GRID_MIN=-pi,0 GRID_MAX=pi,pi GRID_BIN=10,10 + FMT=%23.14f ... METAD METAD ... @@ -52,6 +54,7 @@ METAD ... GRID_MIN=-pi,0 GRID_MAX=pi,pi GRID_BIN=10,10 + FMT=%23.14f ... METAD METAD ... @@ -69,6 +72,7 @@ METAD ... GRID_MIN=-pi,0 GRID_MAX=pi,pi GRID_BIN=10,10 + FMT=%23.14f ... METAD METAD ... @@ -86,6 +90,7 @@ METAD ... GRID_MIN=-pi,0 GRID_MAX=pi,pi GRID_BIN=10,10 + FMT=%23.14f ... METAD METAD ... @@ -103,6 +108,7 @@ METAD ... GRID_MIN=-pi,0 GRID_MAX=pi,pi GRID_BIN=10,10 + FMT=%23.14f ... METAD PRINT ... From de6ba279d5e27b461c5413f53f9cff03303aeea6 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Mon, 30 Jun 2025 09:51:50 +0200 Subject: [PATCH 11/16] removing ves and isdb from compilation with nvhcp --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 24320afbf8..bff4dc7e67 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -176,7 +176,7 @@ jobs: echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" - echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion" >> $GITHUB_ENV + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion:-ves:-isdb" >> $GITHUB_ENV # echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV # Using the same environment variables as the plain mpi installation From 82ed71038a94eadea30e31dab0d789b5da82b54a Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Wed, 2 Jul 2025 12:16:03 +0200 Subject: [PATCH 12/16] more focussed CI --- .github/workflows/ci.yml | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 2fcdd99f45..b9a307f53f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -19,18 +19,18 @@ jobs: uses: ./.github/workflows/linuxWF.yml secrets: inherit - codecheck: - uses: ./.github/workflows/codecheckWF.yml - secrets: inherit + # codecheck: + # uses: ./.github/workflows/codecheckWF.yml + # secrets: inherit - mac: - uses: ./.github/workflows/macWF.yml - secrets: inherit + # mac: + # uses: ./.github/workflows/macWF.yml + # secrets: inherit - docker: - uses: ./.github/workflows/dockerWF.yml - secrets: inherit + # docker: + # uses: ./.github/workflows/dockerWF.yml + # secrets: inherit - conda: - uses: ./.github/workflows/condaWF.yml - secrets: inherit + # conda: + # uses: ./.github/workflows/condaWF.yml + # secrets: inherit From 6c7744cca89bfb36e9ef6bbbee555d3b8a9018ce Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Wed, 2 Jul 2025 13:30:11 +0200 Subject: [PATCH 13/16] trying to compile with no MPI --- .github/workflows/linuxWF.yml | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index bff4dc7e67..959fb90194 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -171,10 +171,16 @@ jobs: # echo "CPATH=$nvmathdir/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$nvcompdir/extras/qd/include/qd:$CPATH" >> $GITHUB_ENV # echo "NVHPC_CUDA_HOME=$nvcudadir/12.3" >> $GITHUB_ENV - echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV + #uncomment to try to use MPI + # echo "CXX=$nvcommdir/mpi/bin/mpic++" >> $GITHUB_ENV + # echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV + # echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV + $nvcompdir/bin/nvc++ -help -gpu - echo "CC=$nvcommdir/mpi/bin/mpicc" >> $GITHUB_ENV - echo "FC=$nvcommdir/mpi/bin/mpif90" >> $GITHUB_ENV + echo "CXX=$nvcompdir/bin/nvc++" >> $GITHUB_ENV + echo "CC=$nvcompdir/bin/nvc" >> $GITHUB_ENV + echo "FC=$nvcompdir/bin/nvfortran" >> $GITHUB_ENV + echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion:-ves:-isdb" >> $GITHUB_ENV # echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV From a0832b9e5dda028fb852853ca696a17493d1bc53 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Wed, 2 Jul 2025 16:06:53 +0200 Subject: [PATCH 14/16] removing a small warning --- src/tools/SwitchingFunction.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp index 643b507974..742241e116 100644 --- a/src/tools/SwitchingFunction.cpp +++ b/src/tools/SwitchingFunction.cpp @@ -320,6 +320,7 @@ return std::make_unique>>( \ default: break; } +#undef FIXEDRATIONALENUM } //continue with the 'at runtime implementation' auto data = rational::init(D0,DMAX,R0,N,M); @@ -360,6 +361,7 @@ return std::pair {switchType::rationalfix##x,Data::init(D0,DMA default: break; } +#undef FIXEDRATIONALENUM } //continue with the 'at runtime implementation' return rational::init(D0,DMAX,R0,N,M); From 746c59c3e587bdf08987e712d58604897fefcdc7 Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Wed, 2 Jul 2025 16:11:02 +0200 Subject: [PATCH 15/16] adding -Minfo=all to the cxxflags --- .github/workflows/linuxWF.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 959fb90194..18d9ed7feb 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -182,15 +182,15 @@ jobs: echo "FC=$nvcompdir/bin/nvfortran" >> $GITHUB_ENV echo "Testing (at least the compilation) with openacc, discarding membranefusion due to some incompatibilities with nvhpc" - echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion:-ves:-isdb" >> $GITHUB_ENV - # echo "MPIEXEC=mpirun -oversubscribe" >> $GITHUB_ENV - + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-openacc PLUMED_ACC_TYPE=gpu PLUMED_ACC_GPU=cc80 --enable-modules=all:-membranefusion:-ves:-isdb" >> $GITHUB_ENV + # Using the same environment variables as the plain mpi installation echo "OMPI_MCA_btl_base_warn_component_unused=0" >> $GITHUB_ENV echo "OMPI_MCA_btl_base_verbose=0" >> $GITHUB_ENV echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV + echo "PLUMED_CXXFLAGS_KEY=-O3 -Minfo=all" >> $GITHUB_ENV # nvhpcinstalls his own mpi compilers - name: Install MPI # install MPI at last since it modifies CC and CXX From 3f3ec0ee642a2a91e9ffaea7929141a395b9731f Mon Sep 17 00:00:00 2001 From: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> Date: Thu, 3 Jul 2025 09:53:10 +0200 Subject: [PATCH 16/16] correctiong a typo --- .github/workflows/linuxWF.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index 18d9ed7feb..b8f9d31d71 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -190,7 +190,7 @@ jobs: echo "OMPI_MCA_plm=isolated" >> $GITHUB_ENV echo "OMPI_MCA_btl_vader_single_copy_mechanism=none" >> $GITHUB_ENV echo "OMPI_MCA_rmaps_base_oversubscribe=yes" >> $GITHUB_ENV - echo "PLUMED_CXXFLAGS_KEY=-O3 -Minfo=all" >> $GITHUB_ENV + echo "PLUMED_CXXFLAGS=-O3 -Minfo=all" >> $GITHUB_ENV # nvhpcinstalls his own mpi compilers - name: Install MPI # install MPI at last since it modifies CC and CXX