LICHEM Installation

[Mawuli24]

Hi,

I tried installing LICHEM package and encountered the errors below and would appreciate your assistance.

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LICHEM: Layered Interacting CHEmical Models

Symbiotic Computational Chemistry

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Compiling the LICHEM binary

g++ ./src/LICHEM.cpp -o /projects/welbornlab/softwares/LICHEM/bin/lichem -static -O3 -fopenmp -I./Eigen3/ -I./src/ -I./include/ In file included from ./include/LICHEM_headers.h:22, from ./src/LICHEM.cpp:22: ./include/LICHEM_clibs.h:24:38: note: ‘#pragma message: OpenMP is enabled.’ 24 | #pragma message("OpenMP is enabled.") | ^ ./include/LICHEM_clibs.h:34:40: note: ‘#pragma message: OpenACC is disabled.’ 34 | #pragma message("OpenACC is disabled.") | ^ In file included from ./Eigen3/Eigen/Core:379, from ./include/LICHEM_matrix.h:22, from ./include/LICHEM_headers.h:26: ./Eigen3/Eigen/src/Core/functors/StlFunctors.h:87:28: warning: ‘template class std::unary_negate’ is deprecated [- Wdeprecated-declarations] 87 | struct functor_traits<std::unary_negate > | ^~~~ In file included from /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/string:49, from /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/bits/locale_classes.h:40, from /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/bits/ios_base.h:41, from /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/ios:44, from /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/ostream:40, from /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/iostream:41, from ./include/LICHEM_clibs.h:40: /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/bits/stl_function.h:1024:33: note: declared here 1024 | class _GLIBCXX17_DEPRECATED unary_negate | ^~~~ ./Eigen3/Eigen/src/Core/functors/StlFunctors.h:91:28: warning: ‘template class std::binary_negate’ is deprecated [ -Wdeprecated-declarations] 91 | struct functor_traits<std::binary_negate > | ^~~~~ /apps/easybuild/software/tinkercliffs-rome/GCCcore/13.2.0/include/c++/13.2.0/bits/stl_function.h:1051:33: note: declared here 1051 | class _GLIBCXX17_DEPRECATED binary_negate | ^~~~~ In file included from ./include/LICHEM_QSM.h:123, from ./include/LICHEM_headers.h:250: ./src/Optimization_tools.cpp: In function ‘double CalcForces(std::vector&, QMMMSettings&, Eigen::VectorXd&, Eigen::VectorX d&, Eigen::VectorXd&, Eigen::VectorXd&, int, int, bool, std::fstream&)’: ./src/Optimization_tools.cpp:186:1: warning: no return statement in function returning non-void [-Wreturn-type] 186 | } | ^ ./src/Optimization_tools.cpp: In function ‘double CalcEnergy(std::vector&, QMMMSettings&, Eigen::VectorXd&, Eigen::VectorX d&, Eigen::VectorXd&, std::fstream&)’: ./src/Optimization_tools.cpp:309:1: warning: no return statement in function returning non-void [-Wreturn-type] 309 | } | ^ ./src/Optimization_tools.cpp: In function ‘double runMMopt(std::vector&, QMMMSettings&, std::fstream&)’: ./src/Optimization_tools.cpp:362:20: warning: control reaches end of non-void function [-Wreturn-type] 362 | logFile << '\n'; | ^~~~ ./src/Optimization_tools.cpp: In function ‘double runRestrMMopt(std::vector&, QMMMSettings&, double, std::fstream&)’: ./src/Optimization_tools.cpp:403:52: warning: control reaches end of non-void function [-Wreturn-type] 403 | logFile << "Starting new QSM iteration. \n" << endl; | ^~~~ /apps/easybuild/software/tinkercliffs-rome/binutils/2.40-GCCcore-13.2.0/bin/ld: cannot find -lm: No such file or directory /apps/easybuild/software/tinkercliffs-rome/binutils/2.40-GCCcore-13.2.0/bin/ld: cannot find -lpthread: No such file or directory /apps/easybuild/software/tinkercliffs-rome/binutils/2.40-GCCcore-13.2.0/bin/ld: cannot find -lc: No such file or directory collect2: error: ld returned 1 exit status make: *** [binary] Error 1

[g-andres]

please try compiling with gcc = 12.3.0 and mpich = 3.4.3