Problems compiling nwchem with openSUSE, gcc, openmpi

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Forum Vet

9:28:59 AM PDT - Wed, Jul 25th 2012

So far we have identified two problems that we are working through with John:

1. Looks like there is a bug that has been updated in the development version, and that gets caught by some strict compilers (and not by others). In src/nwpw/nwpwlib/DMatrix/DMatrix-mpi.F, one has to replace at line 1363

     stupid_msglen = 7*7

     call MPI_AllReduce(VV,VV2,stupid_msglen,

    >                      stupid_double,stupid_sum,

    >                      stupid_world,stupid_ierr)

with

ifdef MPI4

     stupid_msglen = 7*7

     call MPI_AllReduce(VV,VV2,stupid_msglen,

    >                      stupid_double,stupid_sum,

    >                      stupid_world,stupid_ierr)

else

     call MPI_AllReduce(VV,VV2,7*7,

    >                   MPI_DOUBLE_PRECISION,MPI_SUM,

    >                   MPI_COMM_WORLD,ierr)

endif

2. On his system the CONFIG_SITE environment variable is set and our configure is picking this up and puts the libraries generated in tools into lib64 instead of the lib we expect. We'll fix this for future releases. One approach is to change the LIBPATH line (line 107 for me) in $NWCHEM_TOP/config/makefile.h to

LIBPATH = -L$(SRCDIR)/tools/install/lib -L$(SRCDIR)/tools/install/lib64

Bert

Quote:Sefonorio Jul 24th 9:52 pm

Hi all,

As Jwkeller, I have the same results with the same OS (openSUSE 12.1) and compilers (gcc, gfortran): depend.x single file. Therefore, the error does not depend on the hardware. I will have this thread under surveillance just in case someone answers this question...