<div dir="ltr">I am also trying to link elpa to CP2K 4.1 version. But I got below error. <div><br></div><div><div>/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(57): error #6580: Name in only-list does not exist.   [SOLVE_EVP_REAL_2STAGE]                                                                                  </div><div>  USE ELPA2, ONLY: solve_evp_real_2stage                                                                                                                                                                       </div><div>-------------------^                                                                                                                                                                                           </div><div>/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(972): error #6632: Keyword arguments are invalid without an explicit interface.   [THIS_REAL_ELPA_KERNEL_API]                                                  </div><div>                                      THIS_REAL_ELPA_KERNEL_API=kernel_type, useQR=.FALSE.)                                                                                                                    </div><div>--------------------------------------^                                                                                                                                                                        </div><div>/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(972): error #6632: Keyword arguments are invalid without an explicit interface.   [USEQR]                                                                      </div><div>                                      THIS_REAL_ELPA_KERNEL_API=kernel_type, useQR=.FALSE.)                                                                                                                    </div><div>-----------------------------------------------------------------------------^                                                                                                                                 </div><div>/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(971): error #6404: This name does not have a type, and must have an explicit type.   [SOLVE_EVP_REAL_2STAGE]                                                   </div><div>      success = solve_evp_real_2stage(n, neig, m, n_rows, eval, v, n_rows, nblk, n_cols, comm_row, comm_col, group, &                                                                                          </div><div>----------------^                                                                                                                                                                                              </div><div>compilation aborted for /users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F (code 1)                                                                                                                               </div><div>mpiifort -c -diag-disable 8290,8291,10010,10212,11060 -free -fpp -fp-model source  -O2 -xHost -openmp -DNDEBUG -D__parallel -D__BLACS -D__SCALAPACK -D__MPI_VERSION=2 -D__LIBINT  -D__LIBXSTREAM -D__ELPA3 -D_ </div><div>_MKL -D__FFTSG -D__FFTW3 -D__INTEL -D__HAS_ISO_C_BINDING -D__USE_CP2K_TRACE -I/users/pg163/cp2k/cp2k/cp2k/tools/toolchain/install/libint-1.1.4/include -I/users/pg163/cp2k/cp2k/cp2k/src/acc/mic/libxstream/in </div><div>clude -I/users/pg163/cp2k/cp2k/cp2k/tools/toolchain/build/elpa_install_2017/include/elpa-2017.05.001/elpa -I/users/pg163/cp2k/cp2k/cp2k/tools/toolchain/build/elpa_install_2017/include/elpa-2017.05.001/modul </div><div>es -I/cluster/intel/composer_xe_2015.2.164/mkl/include -I/cluster/intel/composer_xe_2015.2.164/mkl/include/fftw  -D__COMPILE_ARCH="\"Linux-x86-64-intel-host\"" -D__COMPILE_DATE="\"Do 24. Aug 14:17:41 CEST 2 </div><div>017\"" -D__COMPILE_HOST="\"titan01.service\"" -D__COMPILE_REVISION="\"svn:17462\"" -D__DATA_DIR="\"/users/pg163/cp2k/cp2k/cp2k/data\"" -D__SHORT_FILE__="\"input_cp2k_atprop.F\"" /users/pg163/cp2k/cp2k/cp2k/ </div><div>src/input_cp2k_atprop.F                                                                                                                                                                                        </div><div>make[3]: *** [cp_fm_diag.o] Error 1                                                                                                                                                                            </div><div>make[3]: *** Waiting for unfinished jobs....                                                                                                                                                                   </div><div>make[2]: *** [all] Error 2                                                                                                                                                                                     </div><div>make[1]: *** [psmp] Error 2                                                                                                                                                                                    </div><div>make: *** [all] Error 2                                                                                                                                   </div><div><br></div><div>If you found any solution, please do post here.</div><div><br><br>On Friday, June 16, 2017 at 2:43:28 AM UTC+2, Luiz Fernando Lopes Oliveira wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi.</div><div><br></div><div>I sucessufuly compiled elpa-2016.05 and added these flats to my .arch file:</div><div><br></div><div><div>ELPA_INC=/path/elpa-2016.05.<wbr>004/build/include</div><div>ELPA_LIB=/path/elpa-2016.05.<wbr>004/build/lib</div><div>DFLAGS += -D__ELPA3</div><div>FCFLAGS += -I$(ELPA_INC)</div><div>LDFLAGS +=-L$(ELPAROOT)</div><div>LIBS += -L$(ELPA_LIB) -lelpa</div><div>CPPFLAGS += -I$(ELPA_INC)</div></div><div><br></div><div>which produced no error during the CP2K compilation. </div><div><br></div><div>I had to use LD_LIBRARY_PATH and point to libelpa.so.4.</div><div><br></div><div>So far so good, my problem comes when I used the keyword  PREFERRED_DIAG_LIBRARY ELPA in my input, the output says WARNING : DIAGONALIZATION library ELPA is not available  Trying SCALAPACK</div><div><br></div><div>Am I using the correct the correct flags in .arch file? </div><div><br></div><div>I know that that's not what the HOWTO page says, but using those flags I couldn't even compile the code.</div><div>I found the ones I mentioned above here in the forum.</div><div><br></div><div style="color:rgb(51,51,51);font-family:Arial,sans-serif;font-size:14px"></div></div></blockquote></div></div></div>