NWChem 6.3 library containing MPI Init no

Just Got Here

5:03:48 AM PDT - Wed, Aug 24th 2016

I try to build NWChem 6.3 from http://nwchemgit.github.io/download.php?f=Nwchem-6.3.revision25564-src.2014-05-03.tar.gz but got an error.

My OS is Fedora 23 and I already have nwchem 6.6 installed and worked. But I need nwchem 6.3.

There is a commands from building process what cause error:

$ cd /home/chem/Nwchem-6.3.revision25564-src.2014-05-03/src/tools/build/comex

$ /bin/sh ../../ga-5-2/comex/configure --disable-option-checking '--prefix=/home/chem/Nwchem-6.3.revision25564-src.2014-05-03/src/tools/install'  '--with-tcgmsg' '--with-mpi=-I/usr/include/openmpi-x86_64 -L/usr/lib64/openmpi/lib -lfmpich -lmpich -lpmpich -lmpi /usr/lib64/openmpi' '--enable-peigs' '--enable-underscoring' '--disable-mpi-tests' '--without-scalapack' '--without-lapack' '--without-blas' '--with-mpi-ts' 'CC=cc' 'F77=gfortran' --cache-file=/dev/null --srcdir=../../ga-5-2/comex

last rows of output:

Quote:username

...
checking whether a simple C MPI program compiles... yes
configure: searching for MPI_TS...
checking mpi.h usability... yes
checking mpi.h presence... yes
checking for mpi.h... yes
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed

but library libmpi.so have MPI_Init function. Why builder cant see this?

$ nm -D /usr/lib64/openmpi/lib/libmpi.so | grep MPI_Init

output:

Quote:username

00000000000658c0 W MPI_Init
0000000000065cd0 W MPI_Initialized
0000000000065ac0 W MPI_Init_thread
00000000000658c0 T PMPI_Init
0000000000065cd0 T PMPI_Initialized
0000000000065ac0 T PMPI_Init_thread

Just Got Here

5:05:56 AM PDT - Wed, Aug 24th 2016

My variables is:

export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/home/chem/Nwchem-6.3.revision25564-src.2014-05-03
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export MPI_LOC=/usr/lib64/openmpi
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=/usr/include/openmpi-x86_64
export LIBMPI="-lfmpich -lmpich -lpmpich -lmpi"

Forum Vet

10:16:16 AM PDT - Wed, Aug 24th 2016
6.3 version is obsolete
The 6.3 version of NWCHem is rather obsolete by now. Please use 6.6, instead http://nwchemgit.github.io/index.php/Download#Download_the_NWChem_6.6_Release

Just Got Here

1:05:06 AM PDT - Thu, Aug 25th 2016
My colleague scientists told me 6.3 do some tasks up to three times faster and ask me to build 6.3 =(

Forum Vet

9:28:20 AM PDT - Thu, Aug 25th 2016
Could you please provide more details on the slowdown 6.3 vs 6.6 with a test case? Thanks for your feedback

Forum >> NWChem's corner >> Compiling NWChem