From NWChem
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Posts 16
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| 11:25:07 PM PDT - Mon, Aug 19th 2013 |
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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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 936
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| 4:50:24 PM PDT - Tue, Aug 20th 2013 |
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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
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Just Got Here
Threads 1
Posts 3
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| 6:11:04 PM PDT - Sat, Jun 14th 2014 |
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Quote:Edoapra Aug 20th 4:50 pmBob
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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 936
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| 11:34:29 AM PDT - Mon, Sep 15th 2014 |
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Please post the first lines of the file
$NWCHEM_TOP/src/tools/build/armci/config.log
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Just Got Here
Threads 0
Posts 1
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| 8:29:19 PM PST - Fri, Nov 28th 2014 |
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| Any solutions for the mov2asc compiling? I found NWCHEM version 26243 or 26353 both have this compilation error.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 936
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| 4:26:00 PM PST - Thu, Dec 4th 2014 |
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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
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Gets Around
Threads 17
Posts 61
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| 12:38:54 AM PDT - Fri, Apr 10th 2015 |
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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.
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Edited On 1:10:58 AM PDT - Fri, Apr 10th 2015 by Vladimir
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Gets Around
Threads 17
Posts 61
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| 9:14:19 PM PDT - Sat, Aug 29th 2015 |
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| del
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Edited On 1:46:44 AM PDT - Wed, Sep 9th 2015 by Vladimir
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