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Compiling MPI version of OpenMX with Intel compiler and MKL Date: 2008/01/14 11:41 Name: Heungsik Kim   <heungsikim@cnmp.snu.ac.kr> Dear Dr. Ozaki. Thanks to your labor for the OpenMX development. :-) I have two question about compilation of OpenMX, using OpenMPI and Intel C compiler. My OS is Ubuntu 7.10, with Intel Q6600 processor. During the compilation, I encountered an error message, saying, ld: cannot find -lmpi make: *** [openmx] Error 1 That was just after all object files was generated. I touched /etc/ld.so.conf file to let to know ld the location of libmpi library, and since that didn't work, I made symbolic links from openmpi library directory to /usr/lib64, but they didn't solve the problem at all. My makefile option is, mpicc =/usr/local/openmpi/bin/mpicc CC = $(mpicc) -O3 -I/usr/include -I/opt/intel/mkl/10.0.1.014/include -Wl,--allow-multiple-definition LIB = -L/usr/lib64 -lfftw3 -L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_lapack -lguide -L/lib64 -lpthread -L/opt/intel/cce/10.1.008/lib -static Has anybody ever experienced such situation? Any comments shall be helpful. Another question is that, during the compilation, I met many outputs such that RecursionS_H.c(3144): (col. 3) remark: LOOP WAS VECTORIZED. Is this some kind of error message, or something else? Thanks for your comments, in advance. Sincerely, Heungsik

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Re: Compiling MPI version of OpenMX ( No.1 ) Date: 2008/01/12 04:15 Name: H. Jeong 1. In OpenMPI environments, static compiling of OpenMX has been under difficulty. (I think it is related to compling of OpenMPI itself). Please remove -static option on LIB line. 2. "LOOP WAS VECTORIZED" messages are good for user. Re: Compiling MPI version of OpenMX ( No.2 ) Date: 2008/01/12 13:22 Name: Heungsik Kim  <heungsikim@cnmp.snu.ac.kr> Thank for your answer. Removing '-static' made the work go one step further, but still there's some problem unsolved. After generating object files, error message like this occurs, Band_DFT_Col.o: In function `Band_collinear2': Band_DFT_Col.c:(.text+0x271c): undefined reference to `zgemm_' Band_DFT_Col.c:(.text+0x27ca): undefined reference to `zgemm_' Band_DFT_Col.c:(.text+0x4f3c): undefined reference to `zgemm_' Band_DFT_Col.c:(.text+0x4fe2): undefined reference to `zgemm_' Band_DFT_Col.c:(.text+0x55f8): undefined reference to `zgemm_' ...... TRAN_Calc_CentGreenLesser.o: In function `TRAN_Calc_CentGreenLesser': /home/heungsikim/openmx3.3/source/TRAN_Calc_CentGreenLesser.c:104: undefined reference to `zgemm_' /home/heungsikim/openmx3.3/source/TRAN_Calc_CentGreenLesser.c:118: undefined reference to `zgemm_' ...... These variables seems to be defined in 'openmx_common.h' and 'lapack_prototypes.h', and the source codes contains that header file, but still the compiler doesn;t recognize them. Another problem is, /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_cpptrs' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_claeh2' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_blas_dsyrk' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_zunmql' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_spptrf' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_sgeqrf' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_blas_ztrmm' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_blas_cherk' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_blas_ssyrk' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_zhetrd' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_dgbtrf' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_cpotrf' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_zunmqr' /opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.so: undefined reference to `mkl_lapack_chptrd' blah, blah, ...... Is there some problem in my LIB line in makefile, so that the compiler cannot find the libraries? Re: Compiling MPI version of OpenMX ( No.3 ) Date: 2008/01/13 08:11 Name: Vasilii Artyukhov Consult your MKL documentation about how to link the LAPACK and BLAS libs properly. From my experience, this is highly nontrivial :) You probably need to put something like -lmkl_em64t or -lmkl_core before -lguide... Re: Compiling MPI version of OpenMX ( No.4 ) Date: 2008/01/14 11:53 Name: Heungsik Kim  <heungsikim@cnmp.snu.ac.kr> The problem nearly seemed to be solved. T.T After the compilation was finished, I had to make some symbolic links of the libraries libmkl_lapack.so libmkl_core.so libmkl_def.so (both in the Intel MKL library directory) to the system default library directory, so that openmx can read them.(For my Ubuntu, it was /usr/lib .) It seemed to work properly, but as soon as it goes into SCF step, MKL FATAL ERROR: SO not convinient for this processor. and the process died. If there's some progress, I'll report them in this thread. Anyway, thank you for your help. :-)

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