Compiling mov2asc fails

Clicked A Few Times

11:25:07 PM PDT - Mon, Aug 19th 2013

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

4:50:24 PM PDT - Tue, Aug 20th 2013
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

6:11:04 PM PDT - Sat, Jun 14th 2014
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

11:34:29 AM PDT - Mon, Sep 15th 2014
Please post the first lines of the file $NWCHEM_TOP/src/tools/build/armci/config.log

Just Got Here

8:29:19 PM PST - Fri, Nov 28th 2014
Any solutions for the mov2asc compiling? I found NWCHEM version 26243 or 26353 both have this compilation error.

Forum Vet

4:26:00 PM PST - Thu, Dec 4th 2014
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

12:38:54 AM PDT - Fri, Apr 10th 2015

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://nwchemgit.github.io/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.

Gets Around

9:14:19 PM PDT - Sat, Aug 29th 2015
del

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