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

[Zhaoyang Zheng]

Hi Iain,

Thanks a lot. It now works according to your suggestions.

Bests,
Zhaoyang

On Monday, August 29, 2016 at 5:19:12 PM UTC+8, IBethune wrote:
>
> 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 
>
> -- 
>
> Iain Bethune 
> Project Manager, EPCC 
>
> Email: ibe... at epcc.ed.ac.uk <javascript:> 
> Twitter: @IainBethune @PrimeGrid @CP2Kproject 
> Web: http://www2.epcc.ed.ac.uk/~ibethune 
> Tel/Fax <http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax>: +44 (0)131 650 
> 5201/6555 
> Mob: +44 (0)7598317015 
> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, 
> EH9 3FD 
>
> > On 27 Aug 2016, at 07:58, Zhaoyang Zheng <zheng... at gmail.com 
> <javascript:>> 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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