<div dir="ltr">Dear Prasanth,<div>It is a linking problem between ELPA and LAPACK. Looking at your MKL linking, I think there is something wrong: your linking both sequential and threading.</div><div>I used the MKL advisor (see https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor ) and I got the following line:</div><div><br></div><div>${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm -ldl<br></div><div><br></div><div>It can also be that you have to change the order of your library. Try to put ELPA library (-L$(ELPA_DIR)/lib -lelpa_openmp) before MKL.</div><div><br></div><div>Ciao!</div><div><br></div><div>Alfio</div><div><br></div><div><br>Il giorno mercoledì 2 maggio 2018 14:22:58 UTC+2, ganta....@gmail.com ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear CP2K team/users,<div><br></div><div>I am trying to link ELPA 2017.05 version to CP2K 5.1 verison on Intel(R) Xeon(R) CPU E5-2640 v3 @ 2.60GHz. I am using intel 2017.4.196 compiler and MKL version. </div><div><br></div><div>I have installed CP2K 5.1 without ELPA and I am could run simulations without any issues. <b>But when I try to link elpa, I found following errors.</b> Please let me know how to proceed regarding this. I have attached arch file for your reference. </div><div><br></div><div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px"><font size="3"><span style="font-size:12pt">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_auxiliary.o): In function `elpa1_auxiliary_impl_mp_elpa_<wbr>invert_trm_complex_double_<wbr>impl_': </span></font><br></div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x6636): undefined reference to `ztrtri_'                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_auxiliary.o): In function `elpa1_auxiliary_impl_mp_elpa_<wbr>invert_trm_real_double_impl_':<wbr>    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0xc116): undefined reference to `dtrtri_'                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_compute_<wbr>private.o): In function `elpa1_compute_mp_merge_<wbr>systems_double_':                 </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x18c46): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x19855): undefined reference to `dlaed5_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x19885): undefined reference to `dlaed5_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x199f0): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x1af4a): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa2_compute.o): In function `elpa2_compute_mp_band_band_<wbr>real_double_':                        </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x330a9): undefined reference to `dgeqrf_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x34133): undefined reference to `dgeqrf_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_auxiliary.o): In function `elpa1_auxiliary_impl_mp_elpa_<wbr>invert_trm_complex_double_<wbr>impl_': </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x6636): undefined reference to `ztrtri_'                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_auxiliary.o): In function `elpa1_auxiliary_impl_mp_elpa_<wbr>invert_trm_real_double_impl_':<wbr>    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0xc116): undefined reference to `dtrtri_'                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_compute_<wbr>private.o): In function `elpa1_compute_mp_merge_<wbr>systems_double_':                 </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x18c46): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x19855): undefined reference to `dlaed5_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x19885): undefined reference to `dlaed5_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x199f0): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x1af4a): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa2_compute.o): In function `elpa2_compute_mp_band_band_<wbr>real_double_':                        </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x330a9): undefined reference to `dgeqrf_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x34133): undefined reference to `dgeqrf_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make[3]: *** [/users/pg163/share_cp2k/cp2k-<wbr>5_1-branch/cp2k/exe/intel_mkl_<wbr>blas_init_xsmm_xc_elpa/cp2k_<wbr>shell.psmp] Error 1                                                                                      </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make[3]: *** Waiting for unfinished jobs....                                                                                                                                                                  </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_auxiliary.o): In function `elpa1_auxiliary_impl_mp_elpa_<wbr>invert_trm_complex_double_<wbr>impl_': </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x6636): undefined reference to `ztrtri_'                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_auxiliary.o): In function `elpa1_auxiliary_impl_mp_elpa_<wbr>invert_trm_real_double_impl_':<wbr>    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0xc116): undefined reference to `dtrtri_'                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa1_compute_<wbr>private.o): In function `elpa1_compute_mp_merge_<wbr>systems_double_':                 </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x18c46): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x19855): undefined reference to `dlaed5_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x19885): undefined reference to `dlaed5_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x199f0): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x1af4a): undefined reference to `dlamrg_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">/users/pg163/share_cp2k/<wbr>support_softwares/elpa/<wbr>default-hsw-omp/lib/libelpa_<wbr>openmp.a(libelpa_openmp_<wbr>private_la-elpa2_compute.o): In function `elpa2_compute_mp_band_band_<wbr>real_double_':                        </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x330a9): undefined reference to `dgeqrf_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">ipo_out.c:(.text+0x34133): undefined reference to `dgeqrf_'                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make[3]: *** [/users/pg163/share_cp2k/cp2k-<wbr>5_1-branch/cp2k/exe/intel_mkl_<wbr>blas_init_xsmm_xc_elpa/cp2k.<wbr>psmp] Error 1                                                                                            </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make[3]: *** [/users/pg163/share_cp2k/cp2k-<wbr>5_1-branch/cp2k/exe/intel_mkl_<wbr>blas_init_xsmm_xc_elpa/<wbr>libcp2k_unittest.psmp] Error 1                                                                                </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make[2]: *** [all] Error 2                                                                                                                                                                                    </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make[1]: *** [psmp] Error 2                                                                                                                                                                                   </div><div style="color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">make: *** [all] Error 2                                                            </div></div><div><br></div><div><br></div><div>Please let me know if you have any suggestions. </div><div><br></div><div>Thanks and Regards,</div><div>Prasanth. </div><div><br></div><div><br></div><div><br></div></div></blockquote></div></div>