Thanks a lot for your reply.
I compiled NWChem 6.5, set NWCHEM_TOP to my install directory,first I let ARMCI_NETWORK undefined and then set ARMCI_NETWORK=MPI-TS, but errors occured while compiling.
the information is :
gfortran -c -m64 -ffast-math -Wuninitialized -fdefault-interger-8 -O2 -ffast-math -Wuninitialized -O3 -mfpmath=sse -ffast-math -fpreftch-loop-arrays -march=nocona -mtune=nocona -I. -I/opt/mpich/include -I/home/test/Nwchem-6.5.revision26243-src.2014-09-10/src/include -I/home/tester/Nwchem-6.5.revision26243-src.2014-09-10/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DMPI Parallel-mpi.F
Parallel-mpi.F:1917.49:
> pto,msgtype,comm_world,mpierr
?????‘mpierr’??????
?error: symbol 'mpierr' has no implicit type?
Parallel-mpi.F:1961.49:
Parallel-mpi.F:1995.49:
......
make[4]: [/home/tester/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwpwlib.a(Parallel-mpi.o)]
make[3]:[optimized]
make[2]:[subdirs]
make[1]:[libraries]
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