SSAGESproject / SSAGES

Software Suite for Advanced General Ensemble Simulations
GNU General Public License v3.0
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Build Problem #2

Closed scuttlebud closed 7 years ago

scuttlebud commented 7 years ago

By trying to build SSAGES with gromacs (automatic download & configuration) an error occured.

I've used

cmake -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_INSTALL_PREFIX=../install .. cmake finished successfully, see attached CMakeCache.txt for details. Making fails with following error:


[100%] Building CXX object CMakeFiles/ssages.dir/src/main.cpp.o
/cm/local/apps/gcc/5.2.0/bin/g++    -ffast-math -pthread -std=c++11 -O3 -DNDEBUG -I/cm/shared/apps/openmpi/gcc/64/1.10.1/include -I/usr/product/parallel/boost/gcc/1.60.0/include -I/usr/users/xxx/SSAGES-public/src -I/usr/users/xxx/SSAGES-public/include -I/usr/users/xxx/SSAGES-public/build -I/usr/users/xxx/SSAGES-public/build/schema -I/src    -O3 -o CMakeFiles/ssages.dir/src/main.cpp.o -c /usr/users/xxx/SSAGES-public/src/main.cpp
In file included from /usr/users/xxx/SSAGES-public/src/Simulations/Simulation.h:38:0,
                 from /usr/users/xxx/SSAGES-public/src/main.cpp:28:
/usr/users/xxx/SSAGES-public/src/Drivers/GromacsDriver.h:23:20: fatal error: gmxpre.h: No such file or directory
compilation terminated.
make[2]: *** [CMakeFiles/ssages.dir/src/main.cpp.o] Error 1
make[2]: Leaving directory `/home/uni08/xxx/SSAGES-public/build'
make[1]: *** [CMakeFiles/ssages.dir/all] Error 2
make[1]: Leaving directory `/home/uni08/xxx/SSAGES-public/build'
make: *** [all] Error 2

I think your automatic gromacs setup failed.

File Edit Options Buffers Tools Text Help                                                                                                                                                     
  1# This is the CMakeCache file.                                                                                                                                                             
  2# For build in directory: /usr/users/xxx/SSAGES-public/build                                                                                                                               
  3# It was generated by CMake: /usr/bin/cmake                                                                                                                                                
  4# You can edit this file to change values found and used by cmake.                                                                                                                         
  5# If you do not want to change any of the values, simply exit the editor.                                                                                                                  
  6# If you do want to change a value, simply edit, save, and exit the editor.                                                                                                                
  7# The syntax for the file is as follows:                                                                                                                                                   
  8# KEY:TYPE=VALUE                                                                                                                                                                           
  9# KEY is the name of a variable in the cache.                                                                                                                                              
 10# TYPE is a hint to GUI's for the type of VALUE, DO NOT EDIT TYPE!.                                                                                                                        
 11# VALUE is the current value for the KEY.                                                                                                                                                  
 12                                                                                                                                                                                           
 13########################                                                                                                                                                                   
 14# EXTERNAL cache entries                                                                                                                                                                   
 15########################                                                                                                                                                                   
 16                                                                                                                                                                                           
 17//The directory containing a CMake configuration file for Boost.                                                                                                                           
 18Boost_DIR:PATH=Boost_DIR-NOTFOUND                                                                                                                                                          
 19                                                                                                                                                                                           
 20//Path to a file.                                                                                                                                                                          
 21Boost_INCLUDE_DIR:PATH=/usr/product/parallel/boost/gcc/1.60.0/include                                                                                                                      
 22                                                                                                                                                                                           
 23//Boost library directory                                                                                                                                                                  
 24Boost_LIBRARY_DIR:PATH=/usr/product/parallel/boost/gcc/1.60.0/lib                                                                                                                          
 25                                                                                                                                                                                           
 26//Boost mpi library (debug)                                                                                                                                                                
 27Boost_MPI_LIBRARY_DEBUG:FILEPATH=/usr/product/parallel/boost/gcc/1.60.0/lib/libboost_mpi.so                                                                                                
 28                                                                                                                                                                                           
 29//Boost mpi library (release)                                                                                                                                                              
 30Boost_MPI_LIBRARY_RELEASE:FILEPATH=/usr/product/parallel/boost/gcc/1.60.0/lib/libboost_mpi.so                                                                                              
 31                                                                                                                                                                                           
 32//Boost serialization library (debug)                                                                                                                                                      
 33Boost_SERIALIZATION_LIBRARY_DEBUG:FILEPATH=/usr/product/parallel/boost/gcc/1.60.0/lib/libboost_serialization.so                                                                            
 34                                                                                                                                                                                           
 35//Boost serialization library (release)                                                                                                                                                    
 36Boost_SERIALIZATION_LIBRARY_RELEASE:FILEPATH=/usr/product/parallel/boost/gcc/1.60.0/lib/libboost_serialization.so                                                                          
 37                                                                                                                                                                                           
 38//Path to a program.                                                                                                                                                                       
 39CMAKE_AR:FILEPATH=/usr/bin/ar                                                                                                                                                              
 40                                                                                                                                                                                           
 41//Choose the type of build, options are: None(CMAKE_CXX_FLAGS or                                                                                                                           
 42// CMAKE_C_FLAGS used) Debug Release RelWithDebInfo MinSizeRel.                                                                                                                            
 43CMAKE_BUILD_TYPE:STRING=                                                                                                                                                                   
 44                                                                                                                                                                                           
 45//Enable/Disable color output during build.                                                                                                                                                
 46CMAKE_COLOR_MAKEFILE:BOOL=ON                                                                                                                                                               
 47                                                                                                                                                                                           
 48//CXX compiler.                                                                                                                                                                            
 49CMAKE_CXX_COMPILER:FILEPATH=/cm/local/apps/gcc/5.2.0/bin/g++      
hsidky commented 7 years ago

Thanks for opening this issue @scuttlebud

We are already aware of this issue and it will be fixed in the next release which should be coming soon. In the meantime, I have linked a corrected CMakeLists.txt file here which should replace hooks/gromacs/CMakeLists.txt

Please let us know if you still run into issues.

InnocentBug commented 7 years ago

I had the same issue. The fix worked for me. THX

scuttlebud commented 7 years ago

Worked for me as well. Thank you.