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5 Some Useful Commands

  1. The command for starting GAMESS program (sockets mode):
              $GMSPATH/ddikick.x $GMSPATH/gamess.$VERNO.x $JOB -ddi $NNODES $NCPUS $HOSTLIST -scr $SCR < /dev/null
         
  2. The command for starting GAMESS program (mpi mode):
              mpiexec -n $NCPUS $GMSPATH/gamess.$VERNO.x $JOB < /dev/null
         
  3. The command for starting CCAFFEINE framework for GAMESS CCA components (sockets mode):
              $GMSPATH/ddikick.x $CCAFE_BIN/ccafe-single --ccafe-rc CCAFERC -ddi $NNODES $NCPUS $HOSTLIST -scr $SCR < /dev/null
         
  4. The command for starting CCAFFEINE framework for GAMESS CCA components (mpi mode):
              mpiexec -n $NCPUS $CCAFE_BIN/ccafe-batch --ccafe-rc CCAFERC -scr $SCR < /dev/null
         
  5. The compiling sequence for the GAMESS program: compile the DDI source code -> compile actvte.code -> compile the GAMESS source code -> link to the executable: gamess.$VERSION.x
  6. The compiling sequence for the gamess-component package: compile the (modified) DDI source code -> compile actvte.code -> compile the GAMESS source code with ”-fPIC” option being added -> compile the wrapper functions with ”-fPIC” option being added -> link the generated object files into ”libgamess.a” -> generate/compile server/client codes for GAMESS CCA components -> link server/client objects, libgamess.a and some other libraries to a shared library libgamesscca-cxx.so