| 3:47:59 AM PDT - Mon, Jul 21st 2014 |
|
Dear NWChem Users,
I am trying, unsuccessfully, to compile NWChem on Ubuntu 8.10 with static linkage to OpenMPI 1.8.1. OpenMPI 1.8.1 was compiled statically from scratch and it works perfectly with other already compiled tools (e.g. Gromacs).
During the compilation I get this error/warnings:
configure: WARNING: /usr/local/bin/ of with_mpi not parsed
checking whether a simple C MPI program compiles... yes
configure: WARNING: yes of with_mpi_ts not parsed
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
configure: error: ../../ga-5-2/comex/configure failed for comex
The script I am using is the following:
export NWCHEM_TOP=/home/sergio/Documents/nwchem-6.3
export MPI_INCLUDE=/usr/local/include/
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi_usempi -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lm -lpthread -lrt -lnsl -lutil"
export ARMCI_NETWORK=MPI_TS
export USE_MPIF=y
export MPI_LIB=/usr/local/lib/
export USE_MPI=y
export MPI_LOC=/usr/local/bin/
export USE_MPIF4=y
export NWCHEM_MODULES=all
export NWCHEM_TARGET=LINUX64
Already tried:
- with or without export ARMCI_NETWORK=MPI_TS
- with or without --static in LIBMPI
Running the mpif90 -showme command I get:
gfortran -I/usr/local/include -pthread -I/usr/local/lib -Wl,-rpath -Wl,/usr/local/lib -Wl,--enable-new-dtags -L/usr/local/lib -lmpi_usempi -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lm -lpthread -lrt -lnsl -lutil
Running the mpicc -showme command I get:
gcc -I/usr/local/include/openmpi/opal/mca/hwloc/hwloc172/hwloc/include -I/usr/local/include/openmpi/opal/mca/event/libevent2021/libevent -I/usr/local/include/openmpi/opal/mca/event/libevent2021/libevent/include -I/usr/local/include -I/usr/local/include/openmpi -pthread -Wl,-rpath -Wl,/usr/local/lib -Wl,--enable-new-dtags -L/usr/local/lib -lmpi -lopen-rte -lopen-pal -lm -lpthread -lrt -lnsl -lutil
Thanks,
Sergio
|