Compiling mov2asc fails

From NWChem

Viewed 3512 times, With a total of 7 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 12
Posts 17
Hi all,

I used ./contrib/distro-tools/build_nwchem to build nwchem and that worked. However linking mov2asc fails with

ifort -c  -I../../src/tools/install/include                      mov2asc.F
ifort  -I../../src/tools/install/include                         -o mov2asc mov2asc.o -L../../src/tools/install/lib -lga -larmci         -L../../lib/LINUX64 -lnwcutil -L/sw/linux/mpi/intel13/openmpi//lib -lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil  
../../src/tools/install/lib/libarmci.a(comex.o): In function `_acc':
/data/nwchem_current-6.3/src/tools/build/comex/../../ga-5-2/comex/src-common/acc.h:66: undefined reference to `zaxpy_'
[...]
make: *** [mov2asc] Error 1


Any idea what is missing here?

Cheers
Bob

Forum Vet
Threads 10
Posts 1631
Bob
Could you please
1) Let me know what is your setting for ARMCI_NETWORK
2) Please send me the output of

grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile

Just Got Here
Threads 1
Posts 3
Quote:Edoapra Aug 20th 4:50 pm
Bob
Could you please
1) Let me know what is your setting for ARMCI_NETWORK
2) Please send me the output of

grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile



I have the same problem while using the build script

1) my ARMCI_NETWORK is OPENIB
2) The output is

ARMCI_NETWORK_LIBS =


I can see that the linking library is not detected properly. Any idea on how to fix this? Thank you

Forum Vet
Threads 10
Posts 1631
Please post the first lines of the file
$NWCHEM_TOP/src/tools/build/armci/config.log

Just Got Here
Threads 0
Posts 1
Any solutions for the mov2asc compiling? I found NWCHEM version 26243 or 26353 both have this compilation error.

Forum Vet
Threads 10
Posts 1631
Wtscrystal
Could you please report more details about your failure with nwchem 6.5?
Please state compiler used, value of ARMCI_NETWORK and complete compiler errors.
Thanks

Gets Around
Threads 24
Posts 86
Hello, Edoardo.
I would like to use NWCHEM output as CASINO http://vallico.net/casinoqmc/ input but the way to do this is not described as I know: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1116/interface_to_external_progra...

So, as Casino can input any Molden files (after conversion with molden2qmc converter which is included in the current CASINO distribution.), I've try to create Molden file from *.movecs as described in http://sourceforge.net/p/janpa/wiki/nwchem2molden/.

But when compiling mov2asc I've got the same issue as described above:
cd ../contrib/mov2asc
make
      -o mov2asc mov2asc.o -L../../src/tools/install/lib -lga -larmci         -L../../lib/LINUX64 -lnwcutil -L/usr//lib -L/usr/lib/openmpi/lib -lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread  
../../src/tools/install/lib/libarmci.a(comex.o): In function `_acc':                                                                                                                                                                                                           
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:115: undefined reference to `caxpy_'                                                                                                                      
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:111: undefined reference to `saxpy_'                                                                                                                      
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:110: undefined reference to `daxpy_'                                                                                                                      
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:114: undefined reference to `zaxpy_'                                                                                                                      
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:115: undefined reference to `caxpy_'                                                                                                                      
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:110: undefined reference to `daxpy_'                                                                                                                      
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:111: undefined reference to `saxpy_'                                                                                                                      
../../src/tools/install/lib/libarmci.a(comex.o): In function `_acc_nbi':                                                                                                                                                                                                       
/home/vkonjkov/bin/Nwchem-dev.revision26871-src.2015-02-24/src/tools/build/comex/../../ga-5-3/comex/src-common/acc.h:114: undefined reference to `zaxpy_'                                                                                                                      
collect2: error: ld returned 1 exit status                                                                                                                                                                                                                                     
make: *** [mov2asc] ?????? 1


The issue occurs because I use openblas library, but LDFLAGS in contrib/mov2asc/Makefile does not include -lopenblas and linking fails.

So adding -lopenblas to LDFLAGS in contrib/mov2asc/Makefile fix the issue for me.

Thanks.
Edited On 12:10:58 AM PDT - Fri, Apr 10th 2015 by Vladimir

Gets Around
Threads 24
Posts 86
del
Edited On 12:46:44 AM PDT - Wed, Sep 9th 2015 by Vladimir


Forum >> NWChem's corner >> Compiling NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC