********>Bugfix 1: Author: Scott Brozell Date: Jan 4, 2010 Program: dock Description: the gnu.parallel.pbsa configuration file was not updated to Openeye ZAP version 2.1.0. Fix: make the following changes to the file install/gnu.parallel.pbsa ------------------------------------------------------------------------- *** gnu.parallel.pbsa 28 Aug 2008 02:48:59 -0000 1.17 --- gnu.parallel.pbsa 4 Jan 2010 22:13:33 -0000 1.20 *************** *** 5,11 **** # REQUIREMENTS - define these environment variables: # MPICH_HOME is the root directory of the MPICH2 MPI implementation ! # ZAP_HOME is the root directory of the ZAP implementation # END REQUIREMENTS # TROUBLESHOOTING --- 5,11 ---- # REQUIREMENTS - define these environment variables: # MPICH_HOME is the root directory of the MPICH2 MPI implementation ! # ZAP_HOME is the root directory of the Openeye ZAP version 2.1.0 files. # END REQUIREMENTS # TROUBLESHOOTING *************** *** 33,49 **** # LINK_WITHOUT_FORTRAN_MAIN is the flag for linking without Fortran's main # LOAD is the command to invoke the linker # MPICH_IGNORE_CXX_SEEK see ! # http://www-unix.mcs.anl.gov/mpi/mpich2/faq.htm#cxxseek # MPICH_SKIP_MPICXX Dock does not use MPI C++ bindings; see # http://www-unix.mcs.anl.gov/mpi/mpi-standard/mpi-report-2.0/node227.htm # DOCK_SUFFIX is the suffix for the dock executable CC= gcc CXX= $(MPICH_HOME)/bin/mpicxx ! CFLAGS= -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK -I$(MPICH_HOME)/include -DBUILD_DOCK_WITH_ZAP -I$(ZAP_HOME) -O2 FC= g77 FFLAGS= -O2 -fno-automatic -fno-second-underscore ! LIBS= -lm -L$(ZAP_HOME) -lOEZAP LINK_WITHOUT_FORTRAN_MAIN= LOAD= $(MPICH_HOME)/bin/mpicxx DOCK_SUFFIX= .pbsa_mpi --- 33,49 ---- # LINK_WITHOUT_FORTRAN_MAIN is the flag for linking without Fortran's main # LOAD is the command to invoke the linker # MPICH_IGNORE_CXX_SEEK see ! # http://wiki.mcs.anl.gov/mpich2/index.php/Frequently_Asked_Questions#Q:_I_get_compile_errors_saying_.22SEEK_SET_is_.23defined_but_must_not_be_for_the_C.2B.2B_binding_of_MPI.22. # MPICH_SKIP_MPICXX Dock does not use MPI C++ bindings; see # http://www-unix.mcs.anl.gov/mpi/mpi-standard/mpi-report-2.0/node227.htm # DOCK_SUFFIX is the suffix for the dock executable CC= gcc CXX= $(MPICH_HOME)/bin/mpicxx ! CFLAGS= -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK -DMPICH_SKIP_MPICXX -I$(MPICH_HOME)/include -DBUILD_DOCK_WITH_ZAP -I$(ZAP_HOME)/include -O2 FC= g77 FFLAGS= -O2 -fno-automatic -fno-second-underscore ! LIBS= -L$(ZAP_HOME)/lib -loezap -loegrid -loefizzchem -loechem -loesystem -loeplatform -lz -lm -lpthread -z muldefs LINK_WITHOUT_FORTRAN_MAIN= LOAD= $(MPICH_HOME)/bin/mpicxx DOCK_SUFFIX= .pbsa_mpi -------------------------------------------------------------------------- Workaround: none.