GROMACS version: 2024.1
GROMACS modification: Yes
I’m new to GROMACS so apologies if this is a silly question, but I’m having trouble installing the constant pH version of GROMACS to my computer (I’ve gotten the same error now on two different computers). I downloaded the source code from their gitlab website and followed the “quick and dirty” installation listed on the GROMACS website as follows:
tar xfz constantph-main.tar.gz
cd constantph-main/gromacs-constantph/
mkdir build
cd build
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC
however, during the “make check” step I get the following error (including a few lines prior too):
[ 72%] Built target utility-test
[ 72%] Building CXX object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o
[ 72%] Building CXX object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o
[ 72%] Building CXX object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o
[ 72%] Building CXX object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o
[ 72%] Building CXX object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o
[ 72%] Building CXX object src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o
/home/pdelear/constantph-main/gromacs-constantph/src/gromacs/mdlib/tests/energyoutput.cpp: In member function ‘virtual void gmx::test::{anonymous}::EnergyOutputTest_CheckOutput_Test::TestBody()’:
/home/pdelear/constantph-main/gromacs-constantph/src/gromacs/mdlib/tests/energyoutput.cpp:646:68: error: no matching function for call to ‘gmx::EnergyOutput::printStepToEnergyFile(ener_file*&, bool, bool, bool, FILE*&, int, double&, std::nullptr_t, std::nullptr_t)’
646 | time_, nullptr, nullptr);
| ^
In file included from /home/pdelear/constantph-main/gromacs-constantph/src/gromacs/mdlib/tests/energyoutput.cpp:54:
/home/pdelear/constantph-main/gromacs-constantph/src/gromacs/mdlib/energyoutput.h:223:10: note: candidate: ‘void gmx::EnergyOutput::printStepToEnergyFile(ener_file*, bool, bool, bool, bool, FILE*, int64_t, double, t_fcdata*, gmx::Awh*, ConstantPH*)’
223 | void printStepToEnergyFile(ener_file* fp_ene,
| ^~~~~~~~~~~~~~~~~~~~~
/home/pdelear/constantph-main/gromacs-constantph/src/gromacs/mdlib/energyoutput.h:223:10: note: candidate expects 11 arguments, 9 provided
make[3]: *** [src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make:146: src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o] Error 1
make[2]: *** [CMakeFiles/Makefile2:4921: src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:2401: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:251: check] Error 2
I’m not sure if I need to modify the code to include more arguments or what arguments to include for that matter. Any help would be greatly appreciated, thank you.
Best,
Patrick