From NWChem
Viewed 426 times, With a total of 4 Posts
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Just Got Here
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Posts 3
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| 7:33:13 PM PDT - Thu, Aug 6th 2015 |
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The not a typo *I think* Edition
Hello all,
I am still having difficulty getting NWChem to compile on the Cray XC30. I succeeded in getting the ga-cray to compile however now I am having a series of undefined reference errors. My install procedure is as follows:
export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_SCALAPACK=y
export USE_64to32=y
export LIBMPI=" "
module swap PrgEnv-cray PrgEnv-gnu
module load craype-hugepages64M
module load dmapp
cd $NWCHEM_TOP/src/tools
make FC=ftn GA_DIR=ga-cray DMAPP_INCLUDE=$CRAY_DMAPP_INCLUDE_OPTS DMAPP_LIB=$CRAY_DMAPP_POST_LINK_OPTS
module load dmapp
export ARMCI_NETWORK=DMAPP
export USE_SCALAPACK=y
export SCALAPACK="-lsci_gnu"
export SCALAPACK_LIB="-lsci_gnu"
export BLASOPT="-lsci_gnu"
export BLAS_LIB="-lsci_gnu"
export LAPACK_LIB="-lsci_gnu"
export USE_64to32=y
export HUGETLB_MORECORE=yes
export HUGETLB_DEFAULT_PAGE_SIZE=8M
export UGNI_CDM_MDD_DEDICATED=2
cd $NWCHEM_TOP/src
make nwchem_config FC=ftn GA_DIR=ga-cray _GCC4=Y CC=gcc link
make 64_to_32
make FC=ftn GA_DIR=ga-cray _GCC4=Y CC=gcc link
I am getting the following errors.
/home/cb/nwchem-6.5/lib/LINUX64/libpeigs.a(tred22.o): In function `tred2':
tred22.c:(.text+0xa1e): undefined reference to `yasum_'
tred22.c:(.text+0xb37): undefined reference to `ynrm2_'
tred22.c:(.text+0xe1f): undefined reference to `yscal_'
tred22.c:(.text+0xece): undefined reference to `ycopy_'
tred22.c:(.text+0x10fd): undefined reference to `ydot_'
tred22.c:(.text+0x118f): undefined reference to `yaxpy_'
tred22.c:(.text+0x1307): undefined reference to `yscal_'
tred22.c:(.text+0x135b): undefined reference to `ydot_'
tred22.c:(.text+0x13cf): undefined reference to `yaxpy_'
tred22.c:(.text+0x14b4): undefined reference to `yaxpy_'
tred22.c:(.text+0x1521): undefined reference to `yaxpy_'
tred22.c:(.text+0x15d5): undefined reference to `ydot_'
tred22.c:(.text+0x166a): undefined reference to `yaxpy_'
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
Any help would be appreciated. Thank you
Chris
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Edited On 3:49:46 AM PDT - Tue, Aug 11th 2015 by Chrisbutch
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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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| 3:55:06 PM PDT - Thu, Aug 13th 2015 |
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Could you post the last 100 lines of your compilation (in particular, the one that begins with ftn)?
Thanks
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Just Got Here
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Posts 3
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| 9:28:16 PM PDT - Tue, Aug 18th 2015 |
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Edoapra,
Thank you for replying. Sorry for the slow reply, I did not receive an email from the forum.
The output of
make FC=ftn GA_DIR=ga-cray _GCC4=Y >&make.out
(slightly different than above, although same errors) can be seen in the attached dropbox file.
https://www.dropbox.com/s/69barymsdk81e5z/make.out?dl=0
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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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| 10:15:25 AM PDT - Mon, Aug 24th 2015 |
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I believe you have unset USE_64TO32
Please try the following
export USE_64TO32=y
cd 64to32blas
make FC=ftn
cd ..
make FC=ftn USE_64TO32=y link
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Just Got Here
Threads 1
Posts 3
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| 1:07:44 AM PDT - Wed, Sep 2nd 2015 |
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Thank you
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Dear Edoapra
I came back from a conference to find this kind reply, thank you.
Incorporating USE_64to32=y in the make options appears to have fixed the compile problem.
Exact procedure for future me, and any other similar unfortunates:
export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_SCALAPACK=y
export USE_64to32=y
export LIBMPI=" "
module swap PrgEnv-cray PrgEnv-gnu
module load craype-hugepages64M
module load dmapp
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
module load dmapp
export ARMCI_NETWORK=DMAPP
export USE_SCALAPACK=y
export SCALAPACK="-lsci_gnu"
export SCALAPACK_LIB="-lsci_gnu"
export BLASOPT="-lsci_gnu"
export BLAS_LIB="-lsci_gnu"
export LAPACK_LIB="-lsci_gnu"
export USE_64to32=y
export HUGETLB_MORECORE=yes
export HUGETLB_DEFAULT_PAGE_SIZE=8M
export UGNI_CDM_MDD_DEDICATED=2
cd $NWCHEM_TOP/src
make nwchem_config FC=ftn GA_DIR=ga-cray
export USE_64TO32=y
cd 64to32blas
make FC=ftn
cd..
make FC=ftn GA_DIR=ga-cray USE_64TO32=y link
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