Building NWChem on cray failed


Just Got Here
Hi,
I'm trying to install NWChem on our cluster but I faced an error. I did the following configurations:
export NWCHEM_TOP=....../src/Nwchem-6.5.revision26243-src.2014-09-10
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=DMAPP
export USE_MPI=y
export NWCHEM_MODULES=all

module swap PrgEnv-cray PrgEnv-gnu
module load craype-hugepages64M

cd $NWCHEM_TOP/src
make nwchem_config
make 64_to_32

cd $NWCHEM_TOP/src/tools
wget https://github.com/ryanolson/ga/archive/cray.zip -O cray.zip
unzip cray.zip
export GA_DIR=ga-cray
make FC=ftn


But "make FC=ftn" returns the following error:
.....
checking for base cc compiler... gcc
checking whether a simple C MPI program compiles... yes
configure: searching for DMAPP...
checking dmapp.h usability... no
checking dmapp.h presence... no
checking for dmapp.h... no
configure: error: test for COMEX_NETWORK=DMAPP failed
configure: error: ../../ga-5-3/comex/configure failed for comex
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1


Any suggestion to how to resolve it?

Thanks,
-Sarah

Forum Vet
Sarah
I have just update the NWChem compiling section for Cray to fix two problems
http://nwchemgit.github.io/index.php/Compiling_NWChem#How-to:_Cray_platforms

1) you need to have the dmapp module load prior to compile the code

% module load dmapp

2) the correct compilation command is

% make FC=ftn GA_DIR=ga-cray

In other words, setting the env. variable GA_DIR=ga-cray is not enough

Just Got Here
Thanks for reply. I loaded "dmapp module" and now by running "make FC=ftn GA_DIR=ga-cray", I have this error:

*** Configuring Parallel Tools ****
../ga-cray/configure --prefix=/cfs/rydqvist/pdc.vol.beskow/nwchem/6.5/src/Nwchem-6.5.revision26243-src.2014-09-10/src/tools/install --with-tcgmsg --with-mpi --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --without-blas --with-dmapp CC=cc MPICC=cc F77=ftn MPIF77=ftn FFLAGS=-fno-aggressive-loop-optimizations ARMCI_DEFAULT_SHMMAX_UBOUND=131072
checking build system type... x86_64-unknown-linux-gnu
checking host system type... x86_64-unknown-linux-gnu
checking for TARGET base (64bit-ness checked later)... LINUX
checking whether we think this system is what we call SYSV... yes
checking whether we are cross compiling... no
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether to enable maintainer-specific portions of Makefiles... no
configure: Detected VPATH build
configure: 
configure: C compiler
configure: 
checking for style of include used by make... GNU
checking whether the C compiler works... yes
checking for C compiler default output file name... a.out
checking for suffix of executables... 
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
checking dependency style of cc... gcc3
checking how to run the C preprocessor... cc -E
checking for grep that handles long lines and -e... /usr/bin/grep
checking for egrep... /usr/bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking minix/config.h usability... no
checking minix/config.h presence... no
checking for minix/config.h... no
checking whether it is safe to define __EXTENSIONS__... yes
checking for C compiler vendor... gnu
checking for perl... /usr/bin/perl
checking for base cc compiler... gcc
checking whether a simple C MPI program compiles... yes
checking for TARGET 64bit-ness... LINUX64
configure: searching for DMAPP...
checking dmapp.h usability... no
checking dmapp.h presence... no
checking for dmapp.h... no
configure: error: test for ARMCI_NETWORK=DMAPP failed
make: *** [build/config.status] Error 1

Forum Vet
what is the output of

$ module list

$ module show dmapp

Could you please compile the following source code (let's call the file dm.c)

#include "dmapp.h"
char dmapp_init ();
int main(){
  return dmapp_init ();
}

To compile please type

$ cc -v dm.c

Please send me the output of the command above

Just Got Here
thanks! we got past this problem. the dmapp module defines
CRAY_LD_LIBRARY_PATH and CRAY_DMAPP_INCLUDE_OPTS (and other vars).
these were not used by make FC=ftn GA_DIR=ga-cray (?).
a workaround was to set/extend the corresponding standard Linux env vars with
the above variables which compiled both the test program and got us past the configuration
stop.

Forum Vet
Thanks for the valuable feedback.
Quote:Rbast Jan 14th 8:01 am
thanks! we got past this problem. the dmapp module defines
CRAY_LD_LIBRARY_PATH and CRAY_DMAPP_INCLUDE_OPTS (and other vars).
these were not used by make FC=ftn GA_DIR=ga-cray (?).
a workaround was to set/extend the corresponding standard Linux env vars with
the above variables which compiled both the test program and got us past the configuration
stop.


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