Dear Doctors and Professors
When I recompiled NWCHEM6.6, although it was successfully built on macOS Sierra 10.12.2 with GCC6.3.0, mpich3.2_2 and Xcode8.0 with the following
gfortran -L/users/computation2/nwchem6.6/lib/MACX64 -L/users/computation2/nwchem6.6/src/tools/install/lib -o /users/computation2/nwchem6.6/bin/MACX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -lnwclapack -lnwcblas /Library/Frameworks/Python.framework/versions/2.7/lib/python2.7/config/libpython2.7.a -lnwclapack -lnwcblas -L/usr/local/Cellar/mpich/3.2_2/lib -lmpifort -lmpi -lpmpi -lpthread
/bin/rm -f nwchem.o stubs.o
nwchem is built
the following error was encountered, e.g, in the case of QA test be,
0:spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) =:Received an Error in Communication
application called MPI_Abort(comm=0x84000004, 5) - process 0
...
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -14.57287345
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spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) = 5
------------------------------------------------------------------------
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current input line :
26: task scf energy
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
..
Command env|grep MPI_ gives
MPI_INCLUDE=/usr/local/Cellar/mpich/3.2_2/include
MPI_LIB=/usr/local/Cellar/mpich/3.2_2/lib
Does it mean there is some incompatibility and What should I do to remedy this?
From the successfully mpi built and fully tested DALTON2016.2 on the same environment, the following information may be helpful:
BLAS | /usr/lib/libblas.dylib
LAPACK | /usr/lib/liblapack.dylib
Very Best Regards!
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