<div dir="ltr">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:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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: <a href="https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fsoftware.intel.com%2Fen-us%2Farticles%2Fintel-mkl-link-line-advisor\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEeDLMY59OF3CfCgrCjFRZCTQ7n4w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fsoftware.intel.com%2Fen-us%2Farticles%2Fintel-mkl-link-line-advisor\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEeDLMY59OF3CfCgrCjFRZCTQ7n4w';return true;">https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor</a> Cheers - Iain -- Iain Bethune Project Manager, EPCC Email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Wr6F0m59AwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ibe...@epcc.ed.ac.uk</a> Twitter: @IainBethune @PrimeGrid @CP2Kproject Web: <a href="http://www2.epcc.ed.ac.uk/~ibethuneTel/Fax" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww2.epcc.ed.ac.uk%2F~ibethuneTel%2FFax\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFFX2aa_LeyI8qZrXJ4SWGN4STQIA';return true;">http://www2.epcc.ed.ac.uk/~ibethune Tel/Fax</a>: +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 <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Wr6F0m59AwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">zheng...@gmail.com</a>> 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 > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Wr6F0m59AwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Wr6F0m59AwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. </blockquote></div>