[CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi

[Iain Bethune]

Dear Zhaoyang,

Looks like you got some of the linker / library flags wrong when trying to link to MKL BLACS.  The best suggestion in this case is to use Intel’s MKL Link Line Advisor, which will give you the correct set (and correct order) of linker options to paste into your CP2K arch file:

https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

Cheers

- Iain

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Iain Bethune
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> On 27 Aug 2016, at 07:58, Zhaoyang Zheng <zhengzh... at gmail.com> wrote:
> 
> Dear all,
> 
> When I'm trying to compile CP2K 3.0 by using intel mpi and mkl, one error occur like this:
> 
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mkl_blacs_memory.o): In function `mkl_blacs_malloc':
> mkl_blacs_memory.c.text+0x8d): undefined reference to `mkl_serv_iface_malloc'
> mkl_blacs_memory.c.text+0xec): undefined reference to `mkl_serv_iface_free'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mklmpi-impl.o): In function `MKLMPI_Type_create_struct':
> mklmpi-impl.c.text+0x3eae): undefined reference to `MKL_calloc'
> mklmpi-impl.c.text+0x3ec0): undefined reference to `MKL_calloc'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mklmpi-impl.o): In function `MKLMPI_Waitall':
> mklmpi-impl.c.text+0x4768): undefined reference to `MKL_calloc'
> mklmpi-impl.c.text+0x4994): undefined reference to `MKL_calloc'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mklmpi-impl.o): In function `MKLMPI_Waitany':
> mklmpi-impl.c.text+0x4de7): undefined reference to `MKL_calloc'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mkl_blacs_memory.o): In function `mkl_blacs_malloc':
> mkl_blacs_memory.c.text+0x8d): undefined reference to `mkl_serv_iface_malloc'
> mkl_blacs_memory.c.text+0xec): undefined reference to `mkl_serv_iface_free'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mklmpi-impl.o): In function `MKLMPI_Type_create_struct':
> mklmpi-impl.c.text+0x3eae): undefined reference to `MKL_calloc'
> mklmpi-impl.c.text+0x3ec0): undefined reference to `MKL_calloc'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mklmpi-impl.o): In function `MKLMPI_Waitall':
> mklmpi-impl.c.text+0x4768): undefined reference to `MKL_calloc'
> mklmpi-impl.c.text+0x4994): undefined reference to `MKL_calloc'
> /home-gg/compiler/intel2016/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(mklmpi-impl.o): In function `MKLMPI_Waitany':
> mklmpi-impl.c.text+0x4de7): undefined reference to `MKL_calloc'
> make[3]: *** [/home-gg/users/nscc1657_ZZY/software/cp2k-3.0/exe/Linux-x86-64-intel-host/cp2k.popt] 错误 1
> make[3]: *** 正在等待未完成的任务....
> make[3]: *** [/home-gg/users/nscc1657_ZZY/software/cp2k-3.0/exe/Linux-x86-64-intel-host/cp2k_shell.popt] 错误 1
> make[2]: *** [all] 错误 2
> make[1]: *** [popt] 错误 2
> make: *** [all] 错误 2
> 
> Can anyone help me solve this problem? Thanks.
> 
> Zhaoyang 
> 
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