plumed/wrapper/Plumed.h:3132:10: error: 'unique_ptr' in namespace 'std' does not name a template type (plumed 2.10.0)

[truatpasteurdotfr]

I am trying to build openmm-plumed (git) for x86_64/debian13/openmm-8.4.0/cuda-13.1/plumed-2.10.0 which is failing with:

[ 44%] Building CXX object CMakeFiles/OpenMMPlumed.dir/serialization/src/PlumedForceProxy.cpp.o
In file included from /opt/openmm-plumed/openmmapi/include/internal/PlumedForceImpl.h:38,
                 from /opt/openmm-plumed/openmmapi/src/PlumedForceImpl.cpp:32:
/usr/local/include/plumed/wrapper/Plumed.h:3132:10: error: 'unique_ptr' in namespace 'std' does not name a template type
3132 |     std::unique_ptr<char[]> dynamic_buffer;
      |          ^~~~~~~~~~
/usr/local/include/plumed/wrapper/Plumed.h:1801:1: note: 'std::unique_ptr' is defined in header '<memory>'; this is probably fixable by adding '#include <memory>'
1800 | #include <array> /* array */
  +++ |+#include <memory>
1801 | #include <initializer_list> /* initializer_list */
In file included from /opt/openmm-plumed/openmmapi/include/internal/PlumedForceImpl.h:38,
                 from /opt/openmm-plumed/openmmapi/src/PlumedForce.cpp:34:
/usr/local/include/plumed/wrapper/Plumed.h:3132:10: error: 'unique_ptr' in namespace 'std' does not name a template type
3132 |     std::unique_ptr<char[]> dynamic_buffer;
      |          ^~~~~~~~~~
/usr/local/include/plumed/wrapper/Plumed.h:1801:1: note: 'std::unique_ptr' is defined in header '<memory>'; this is probably fixable by adding '#include <memory>'
1800 | #include <array> /* array */
  +++ |+#include <memory>
1801 | #include <initializer_list> /* initializer_list */
make[2]: *** [CMakeFiles/OpenMMPlumed.dir/build.make:79: CMakeFiles/OpenMMPlumed.dir/openmmapi/src/PlumedForce.cpp.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: *** [CMakeFiles/OpenMMPlumed.dir/build.make:93: CMakeFiles/OpenMMPlumed.dir/openmmapi/src/PlumedForceImpl.cpp.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:155: CMakeFiles/OpenMMPlumed.dir/all] Error 2
make: *** [Makefile:146: all] Error 2

With this one line fix I could successfully build it.

diff -uNr /usr/local/include/plumed/wrapper/Plumed.h.orig /usr/local/include/plumed/wrapper/Plumed.h

--- /usr/local/include/plumed/wrapper/Plumed.h.orig     2025-12-10 17:22:07.274319293 +0100
+++ /usr/local/include/plumed/wrapper/Plumed.h  2025-12-10 17:22:22.490319300 +0100
@@ -755,6 +755,7 @@
 #include <cstdio> /* fprintf */
 #include <cstdlib> /* abort */
 #include <cassert> /* assert */
+#include <memory>
 #else
 #include <stddef.h>
 #include <string.h>

ref: openmm/openmm-plumed#100

[Iximiel]

That it is strange: in the 2.10.0's Plumed.h <memory> it is included at line 1783, for older compilers/standards (C++98/03), or at line 1795 for newer compilers/standards (C++11 and above)

The modification you propose is not compatible with the idea the Plumed.h should be compatible with ancient compiler versions.

I think that your problem comes from #if __cplusplus > 199711L && __PLUMED_WRAPPER_LIBCXX11 (line 1780, compiling as C++11 and declared #define __PLUMED_WRAPPER_LIBCXX11 before including "Plumed.h") and #if __cplusplus >= 201703L (line 1787, compiling as C++17) are not verified.

Looking at the error message, your compiler is clearly in C++11 mode, and not in C++17 since it does not pass the test in line 1787.

I do not know how the Plumed.h is included in openMM, do you declare #define __PLUMED_WRAPPER_LIBCXX11 before including Plumed.h?

In gromacs I setup Plumed.h with this

#define __PLUMED_WRAPPER_FORTRAN 0

#define __PLUMED_WRAPPER_LINK_RUNTIME 1
#define __PLUMED_WRAPPER_EXTERN 0

#define __PLUMED_WRAPPER_CXX 1
#define __PLUMED_WRAPPER_LIBCXX11 1
#define __PLUMED_WRAPPER_LIBCXX17 1
#define __PLUMED_WRAPPER_IMPLEMENTATION 1
#define __PLUMED_HAS_DLOPEN 

#include "external/plumed/Plumed.h"

How to setup the various define is explained in the comments in the first lines of Plumed.h, that acts as a manual.

I am very sorry for the late answer.

---

thanks @truatpasteurdotfr for pointing at this problem, since I do not think it is supposed to happen, @GiovanniBussi we might give a look at this

[truatpasteurdotfr]

This is how (quick and dirty patch) I have built openmm/plumed with cuda in an apptainer recipe:

BOOTSTRAP: docker
FROM: debian:13

%post

apt-get update
DEBIAN_FRONTEND=noninteractive \
apt-get install -y wget cmake python3-numpy python3-setuptools doxygen swig cython3  git jq python3-pip

mkdir /opt/cuda-toolkit
cd /opt/cuda-toolkit

## CUDA
wget https://developer.download.nvidia.com/compute/cuda/13.1.0/local_installers/cuda-repo-debian13-13-1-local_13.1.0-590.44.01-1_amd64.deb
dpkg -i cuda-repo-debian13-13-1-local_13.1.0-590.44.01-1_amd64.deb && rm cuda-repo-debian13-13-1-local_13.1.0-590.44.01-1_amd64.deb
cp /var/cuda-repo-debian13-13-1-local/cuda-*-keyring.gpg /usr/share/keyrings/
apt-get update
apt-get -y install cuda-toolkit-13-1

## OPENMM
OPENMM_VERSION=8.4.0
mkdir /opt/openmm
cd /opt/openmm
wget -q -O - https://github.com/openmm/openmm/archive/refs/tags/${OPENMM_VERSION}.tar.gz| tar xzf -
cd openmm-${OPENMM_VERSION}
pwd  # /opt/openmm/openmm-${OPENMM_VERSION}
mkdir build
cd build
cmake ..
# workaround compiler internal error
[ -f platforms/cuda/sharedTarget/CMakeFiles/OpenMMCUDA.dir/flags.make ] && \
        sed -i -e 's/-O3/-O2/g' platforms/cuda/sharedTarget/CMakeFiles/OpenMMCUDA.dir/flags.make
make -j 24 && make install
python3 -m pip config set global.break-system-packages true
make PythonInstall
python3 -m pip config set global.break-system-packages false

python3 -m openmm.testInstallation

## PLUMED
cd /opt
wget -O - https://github.com/plumed/plumed2/releases/download/v2.10.0/plumed-2.10.0.tgz | tar xzf -
cd plumed-2.10.0
./configure
make -j 24 && make install

patch /usr/local/include/plumed/wrapper/Plumed.h <<EOF
--- /usr/local/include/plumed/wrapper/Plumed.h.orig     2025-12-10 17:22:07.274319293 +0100
+++ /usr/local/include/plumed/wrapper/Plumed.h  2025-12-10 17:22:22.490319300 +0100
@@ -755,6 +755,7 @@
 #include <cstdio> /* fprintf */
 #include <cstdlib> /* abort */
 #include <cassert> /* assert */
+#include <memory>
 #else
 #include <stddef.h>
 #include <string.h>
EOF

## OPENMM-PLUMED
cd /usr/bin
ln -s python3 python
#ln -s pip3 pip
cd /opt
git clone https://github.com/openmm/openmm-plumed
cd openmm-plumed/
mkdir build
cd build/
cmake ..
# workaround compiler internal error
[ -f platforms/cuda/sharedTarget/CMakeFiles/OpenMMCUDA.dir/flags.make ] && \
        sed -i -e 's/-O3/-O2/g' platforms/cuda/sharedTarget/CMakeFiles/OpenMMCUDA.dir/flags.make
make -j 24 && make install
python3 -m pip config set global.break-system-packages true
make PythonInstall
python3 -m pip config set global.break-system-packages false

apt-get autoremove
apt-get autoclean
apt-get clean
# cleanup cuda sources
rm -r /var/cuda-repo-debian13-13-1-local /etc/apt/sources.list.d//cuda-debian13-13-1-local.list
# cleanup build
rm -rf /opt/openmm /opt/plumed-2.10.0

%environment
export LD_LIBRARY_PATH=/usr/local/lib:/usr/local/openmm/lib:$LD_LIBRARY_PATH

[Iximiel]

Thanks, but I manged to reproduce the issue on an Ubuntu-WSL with no extra configuration efforts, so it might be a more extended problem...