<div dir="ltr">Hello Alfio,<br><br>The problem persists with the corrected DFLAGS you suggested. The regtests log is given below<br><br>CP2K supports:  cp2kflags: omp<br> cp2kflags: omp<br>Skipping QS/regtest-elpa-2 : missing required feature : elpa<br>Skipping QS/regtest-mp2-grad : missing required feature : libint<br>Skipping QS/regtest-tddfpt-2 : missing required feature : libint<br>Skipping QS/regtest-mp2-stress : missing required feature : libint<br>Skipping QS/regtest-ri-rpa : missing required feature : libint<br>Skipping QS/regtest-kg : missing required feature : libxc<br>Skipping QS/regtest-hfx : missing required feature : libint<br>Skipping QS/regtest-hfx-2 : missing required feature : libint<br>Skipping QS/regtest-mom-2 : missing required feature : libint<br>Skipping QS/regtest-gw : missing required feature : libint<br>Skipping QS/regtest-admm-qps : missing required feature : libint<br>Skipping QS/regtest-gpw-1 : missing required feature : libint<br>Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc<br>Skipping QS/regtest-hfx-block : missing required feature : libint<br>Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libint<br>Skipping QS/regtest-libxc : missing required feature : libxc<br>Skipping QS/regtest-libxc : missing required feature : libint<br>Skipping QS/regtest-embed : missing required feature : libint<br>Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3<br>Skipping QS/regtest-admm-4 : missing required feature : libint<br>Skipping QS/regtest-ri-mp2 : missing required feature : libint<br>Skipping QS/regtest-gapw-4 : missing required feature : libint<br>Skipping QS/regtest-hfx-periodic : missing required feature : libin<br><br>Regards,<br>Kushal<br><br><br><br>On Wednesday, 2 May 2018 11:00:45 UTC+2, Alfio Lazzaro  wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Dear Kushal Ramakrishna,</div><div>First of all, I see something strange in your DFLAGS:</div><div><br></div><div><div>DFLAGS = -D__FFTW3 -D__LIBXC -D__MPI_VERSION=2 -D__parallel -D__SCALAPACK</div></div><div><br></div><div>In your arch file you have other libraries, i.e. LIBXSMM and LIBINT, but you are not linking to them:</div><div><br></div><div><br></div><div>DFLAGS += -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5<br></div><div>DFLAGS += -D__LIBXSMM</div><div><br></div><div>(please check if the AM values are OK for your library)</div><div><br></div><div>Anyway, this is not related your error. Could you elaborate more on this part "The psmp version is compiling but the tests are failing (157 tests of 167 are fine)."? I don't understand, assuming that you are running the regtests, what are these 167 tests?</div><div>For instance, this executable is not included in the tests:</div><div><br></div><div><div>collect2: error: ld returned 1 exit status</div><div>make[3]: *** [/opt/install/simulation/cp2k/<wbr>cp2k-master/cp2k/exe/Linux-<wbr>x86-64-gfortran-1/dbcsr_<wbr>example_1.psmp] Error 1</div><div>make[2]: *** [all] Error 2</div><div>make[1]: *** [psmp] Error 2</div><div>make: *** [all] Error 2</div></div><div><br></div><div>This is a linking problem during the compilation, but I cannot see what is missing in the compilation...</div><div><br></div><div>To have a better understanding of your problem, it would be great if you can attach the logs of your regtests and explain in detail what you are doing. My suspicious is that there is a linking problem somewhere due to the order of the libraries in the arch file.</div><div><br></div><div>Best regards,</div><div><br></div><div>Alfio</div><div><br></div><div><br></div><br><br>Il giorno venerdì 27 aprile 2018 12:32:55 UTC+2, kushal ramakrishna ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<div><br></div><div>We are trying to install the 5.1 developer version as it supports Libxc 4.0.4 (this is important as we need the new functionals implemented in the latest version of the Libxc ). The sopt version is installed and so far has no issues. The psmp version is compiling but the tests are failing <span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">(157 tests of 167 are fine). The c</span><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">ompiler error is given below</span></div><div><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br></span></div><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">collect2: error: ld returned 1 exit status</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">make[3]: *** [/opt/install/simulation/cp2k/<wbr>cp2k-master/cp2k/exe/Linux-<wbr>x86-64-gfortran-1/dbcsr_<wbr>example_1.psmp] Error 1</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">make[2]: *** [all] Error 2</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">make[1]: *** [psmp] Error 2</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><div><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">make: *** [all] Error 2</span></div><div><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">The psmp arch makefile is given below</span></div><div><font face="Arial, sans-serif" color="#000000"><span style="font-size:14.4px"><br></span></font></div><div><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">CC = mpicc</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">CPP =</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">FC = mpif90</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LD = mpif90</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">AR = ar -r</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">FFTW_INC = /opt/pkg/numlib/fftw/3.3.7/<wbr>gnu/4.8.2/64/opt/include</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">FFTW_LIB = /opt/pkg/numlib/fftw/3.3.7/<wbr>gnu/4.8.2/64/opt/lib</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBINT_INC = /opt/pkg/numlib/libint/1.1.4/<wbr>gnu/4.8.2/64/opt/include</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBINT_LIB = /opt/pkg/numlib/libint/1.1.4/<wbr>gnu/4.8.2/64/opt/lib</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBXC_INC = /opt/pkg/numlib/libxc/4.0.4/<wbr>gnu/4.8.2_ramakrishna/include</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBXC_LIB = /opt/pkg/numlib/libxc/4.0.4/<wbr>gnu/4.8.2_ramakrishna/lib</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBXSMM_INC = /opt/pkg/numlib/libxsmm/1.9.<wbr>34/gnu/4.8.2/64/opt/include</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBXSMM_LIB = /opt/pkg/numlib/libxsmm/1.9.<wbr>34/gnu/4.8.2/64/opt/lib</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">DFLAGS = -D__FFTW3 -D__LIBXC -D__MPI_VERSION=2\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">-D__parallel -D__SCALAPACK</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">CPPFLAGS =</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">-fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">-I$(FFTW_INC) -I$(LIBXC_INC)</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LDFLAGS = $(FCFLAGS)</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">LIBS = -lstdc++ -lfftw3 -lm -llapack -lblas\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">-L$(LIBXC_LIB) -lxcf03 -lxc\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/fftw/3.3.7/<wbr>gnu/4.8.2/64/opt/lib/libfftw3.<wbr>a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/fftw/3.3.7/<wbr>gnu/4.8.2/64/opt/lib/libfftw3_<wbr>threads.a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/libint/1.1.4/<wbr>gnu/4.8.2/64/opt/lib/libderiv.<wbr>a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/libint/1.1.4/<wbr>gnu/4.8.2/64/opt/lib/libint.a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/libxsmm/1.9.<wbr>34/gnu/4.8.2/64/opt/lib/<wbr>libxsmmf.a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/libxsmm/1.9.<wbr>34/gnu/4.8.2/64/opt/lib/<wbr>libxsmm.a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">/opt/pkg/numlib/scalapack/2.0.<wbr>2-ompi1102/gnu/4.8.2/64/opt/<wbr>lib/libscalapack.a\</span><br style="margin:0px;color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px"><span style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:14.4px">-ldl -lpthread</span><font face="Arial, sans-serif" color="#000000"><span style="font-size:14.4px"><br></span></font><div><br></div><div><br></div><div>Best Regards,</div><div><br></div><div>Kushal Ramakrishna </div><div>Instiute of Radiation Physics</div><div>HZDR, Germany</div><div><br></div></div></div></blockquote></div></blockquote></div>