From NWChem
Viewed 2023 times, With a total of 2 Posts
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Clicked A Few Times
Threads 7
Posts 15
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| 10:04:40 AM PDT - Thu, Aug 15th 2013 |
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Hi users,
I am building nwchem with intel mkl, BLAS and SCALAPACK are linked fine.
but LAPACK is not able to link,
In config file, Attempt has been done for LAPACK linkage, but failed.
configure:24574: Attempting to locate LAPACK library
configure:24637: checking for Fortran 77 LAPACK with user-supplied flags
configure:24652: ifort -o conftest -L/opt/intel/mkl/lib/intel64 -L/opt/intel/mkl/lib/intel64 conftest.f -lmkl_lapack95_ilp64 -lmkl_core -lmkl_sequential -lmkl_intel_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -lmkl_blas95_ilp64 -lmkl_solver_ilp64_sequential -lmkl_sequential -lmkl_core -lmkl_intel_ilp64 -lpthread -lm >&5
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Allgather'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Bcast'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Op_create'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Pack_size'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Send'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Type_struct'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_compare'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Isend'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Unpack'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Iprobe'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Alltoall'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Initialized'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Type_contiguous'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Type_free'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Barrier'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Group_incl'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Sendrecv'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Finalize'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Rsend'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Recv'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Testall'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_group'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_create'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Pack'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Abort'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_size'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Waitall'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Allreduce'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Type_commit'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Wtime'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Reduce'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Waitany'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Wait'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_dup'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Irecv'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Error_class'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_rank'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Init'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Alltoallv'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Op_free'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_free'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Comm_split'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Test'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Type_vector'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Type_indexed'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Group_free'
/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so: undefined reference to `MPI_Attr_get'
configure:24652: $? = 1
configure: failed program was:
| program main
| implicit none
| external DGETRS
| CALL DGETRS ()
| end
configure:24666: result: no
configure:24676: checking for dgetrs_ in -llapack
configure:24709: icc -o conftest -L/opt/intel/mkl/lib/intel64 -L/opt/intel/mkl/lib/intel64 conftest.c -llapack -L/opt/intel/composer_xe_2011_sp1.10.319/compiler/lib/intel64 -L/opt/intel/composer_xe_2011_sp1.10.319/ipp/../compiler/lib/intel64 -L/opt/intel/composer_xe_2011_sp1.10.319/ipp/lib/intel64 -L/opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64 -L/opt/intel/composer_xe_2011_sp1.10.319/tbb/lib/intel64//cc4.1.0_libc2.4_kernel2.6.16.21 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.6 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.6/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.6/../../.. -L/lib64 -L/lib -L/usr/lib64 -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc -lpthread -lirc_s -ldl -lmkl_blas95_ilp64 -lmkl_solver_ilp64_sequential -lmkl_sequential -lmkl_core -lmkl_intel_ilp64 -lpthread -lm >&5
...
.
.
.
configure:24719: result: no
configure:24741: WARNING: LAPACK library not found, using internal LAPACK.
build file:
export MKL_HOME=/opt/intel/mkl
export MKL_LIB=$MKL_HOME/lib/intel64
export MKL_INCLUDE=$MKL_HOME/include/intel64/ilp64
export HAS_BLAS=y
export USE_SCALAPACK=y
export USE_LAPACK=y
export BLASOPT="-L$MKL_LIB -lmkl_blas95_ilp64 -lmkl_solver_ilp64_sequential -lmkl_sequential -lmkl_core -lmkl_intel_ilp64 -lpthread -lm"
export BLAS_SIZE=8
export SCALAPACK_SIZE=8
export LAPACK_SIZE=8
export SCALAPACK="-L$MKL_LIB -lmkl_scalapack_ilp64 -lmkl_core -lmkl_sequential -lmkl_intel_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export LAPACK_LIB="-L$MKL_LIB -lmkl_lapack95_ilp64 -lmkl_core -lmkl_sequential -lmkl_intel_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
Thanks in advance
Karteek
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 7
Posts 1088
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| 2:57:03 PM PDT - Thu, Aug 15th 2013 |
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Karteek
I think that this autoconf error is harmless.
Please let me know if this prevents you from building NWChem.
A better place for reporting errors related to the tools directory is the
google group hpctools at
https://groups.google.com/forum/#!forum/hpctools
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Clicked A Few Times
Threads 7
Posts 15
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| 7:37:23 PM PDT - Thu, Aug 15th 2013 |
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HI edo,
I can build nwchem, but worried about LAPACK libararies.
even though i specified lapack_lib, its taking default libraries, this concerns me.
Thanks
Karteek
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