| 5:02:23 AM PDT - Mon, Jul 6th 2015 |
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Hi there,
I am struggling in getting NWChem compiled on a LINUX cluster using Intel's MKL (composer XE 2013 SP1) because it does not find the BLAS/LAPACK libraires.
Here it is some of the Intel/MPI environmental variables as seen by the compilation script:
%%%
python -V
Python 2.7.8 :: Anaconda 2.1.0 (64-bit)
ifort --version
ifort (IFORT) 14.0.0 20130728
Copyright (C) 1985-2013 Intel Corporation. All rights reserved.
echo $MKLROOT
/opt/intel/composer_xe_2013_sp1.0.080/mkl
mpirun --version
Intel(R) MPI Library for Linux* OS, Version 4.1 Update 1 Build 20130522
Copyright (C) 2003-2013, Intel Corporation. All rights reserved.
echo $I_MPI_ROOT
/opt/intel//impi/4.1.1.036
echo $PATH
/opt/intel//impi/4.1.1.036/intel64/bin:/opt/intel/composer_xe_2013_sp1.0.080/bin/intel64:/opt/intel/composer_xe_2013_sp1.0.080/mpirt/bin/intel64:/opt/intel/composer_xe_2013_sp1.0.080/debugger/gdb/intel64_mic/py27/bin:/opt/intel/composer_xe_2013_sp1.0.080/debugger/gdb/intel64/py27/bin:/opt/intel/composer_xe_2013_sp1.0.080/bin/intel64:/opt/intel/composer_xe_2013_sp1.0.080/bin/intel64_mic:/opt/intel/composer_xe_2013_sp1.0.080/debugger/gui/intel64:/usr/local/applications/nanoscopium/anaconda/bin:/usr/lib64/qt-3.3/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/usr/local/applications/ansys_inc/v145/ansys/bin:/usr/local/applications/Fiji.app:/usr/local/applications/Wolfram/Mathematica/9.0/bin:/usr/local/applications/Matlab/2013a/bin:/usr/local/applications/opera/Opera_17/bin:/usr/local/applications/wien2k/14.2:/usr/local/applications/wien2k/14.2/SRC_structeditor/bin:/usr/local/applications/wien2k/14.2/SRC_IRelast/script-elastic:.:/usr/local/applications/wien2k/14.2:.:/usr/local/applications/quantumwise/VNL-ATK-2014.2/bin
echo $LD_LIBRARY_PATH
/opt/intel//impi/4.1.1.036/intel64/lib:/opt/intel/composer_xe_2013_sp1.0.080/compiler/lib/intel64:/opt/intel/composer_xe_2013_sp1.0.080/mpirt/lib/intel64:/opt/intel/composer_xe_2013_sp1.0.080/ipp/../compiler/lib/intel64:/opt/intel/composer_xe_2013_sp1.0.080/ipp/lib/intel64:/opt/intel/composer_xe_2013_sp1.0.080/compiler/lib/intel64:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64:/opt/intel/composer_xe_2013_sp1.0.080/tbb/lib/intel64/gcc4.4:/usr/local/applications/opera/mesa-7.10.1/lib64::/usr/local/applications/ansys_inc/v145/ansys/lib/linx64:/usr/local/applications/opera/Opera_17/lib:/usr/lib/
%%%
the linking options where provider by the Intel® Math Kernel Library Link Line Advisor
export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK=" -L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
and if I look at the ${MKLROOT}/lib/intel64 directory, I see the libraries in question:
[diaz-ortiz@idai nwchem-6.5]$ls -1 ${MKLROOT}/lib/intel64/ | grep ilp64
libfftw3x_cdft_ilp64.a
libmkl_blacs_ilp64.a
libmkl_blacs_intelmpi_ilp64.a
libmkl_blacs_intelmpi_ilp64.so*
libmkl_blacs_openmpi_ilp64.a
libmkl_blacs_sgimpt_ilp64.a
libmkl_blas95_ilp64.a
libmkl_gf_ilp64.a
libmkl_gf_ilp64.so*
libmkl_intel_ilp64.a
libmkl_intel_ilp64.so*
libmkl_lapack95_ilp64.a
libmkl_scalapack_ilp64.a
libmkl_scalapack_ilp64.so*
with DDOT in
[diaz-ortiz@idai nwchem-6.5]$nm ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.so |grep DDOT
00000000000e7904 T DDOT
00000000000e3450 T DDOTI
However, while compiling I keep getting this message:
configure: WARNING: BLAS library not found, using internal BLAS
configure: WARNING: LAPACK library not found, using internal LAPACK
with the corresponding compile-time error:
tce_residual_t1.F(176): error #6404: This name does not have a type, and must have an explicit type. [DDOT]
residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
compilation aborted for tce_residual_t1.F (code 1)
Any ideas what might be the cause of my troubles?
Thanks.
Alejandro
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