<div>Dear Frederick,</div><div>This is what I get when trying to compile cp2k.9.0:</div><div>WARNING: /home/samir/CP2K/cp2k-9.0/cp2k-master/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available</div><div>Thanks,</div><div>Samir<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 25 April 2021 at 15:48:39 UTC+1 Frederick Stein wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Samir,</div><div><br></div><div>You are using CP2K version 8.1. For LibXC 5.3.1, you have to use the trunk version (9.1), so the master branch from git, not the version 8.1 (see <a href="https://www.cp2k.org/download" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://www.cp2k.org/download&source=gmail&ust=1619449185466000&usg=AFQjCNGOGWKQqpZhR3jx19UuvxcZy2A-fQ">https://www.cp2k.org/download</a>)! Then, you have to compile the master branch with your arch file.</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href data-email-masked rel="nofollow">abde...@gmail.com</a> schrieb am Sonntag, 25. April 2021 um 16:37:36 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi Frederick,</div><div>I am really confused....I am getting back the same error message:<br></div><div>/home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1648:66:<br><br> 1648 | CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 1), exc)<br> | 1<br>Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to INTEGER(8)<br>/home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1661:73:</div><div><br></div><div>I compiled the libxc as you suggested. My Linux-x86-64-gfortran.psmp is:</div><div><br></div><div># Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3,<br># Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2<br># Author: Matthias Krack (<a rel="nofollow">mat...@psi.ch</a>, PSI, August 2020)<br><br>CC = mpicc<br>FC = mpif90<br>LD = mpif90<br>AR = ar -r<br><br>include /home/samir/CP2K/cp2k-8.1/plumed2-2.7.1/src/lib/Plumed.inc<br>EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)<br>#ELPA_VER = 2019.05.001<br>#ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)<br>#ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib<br><br>FFTW_INC = /usr/include<br>FFTW_LIB = /usr/lib/x86_64-linux-gnu<br><br>LIBINT_INC = /home/samir/CP2K/cp2k-8.1/libint-v2.6.0-cp2k-lmax-4/include<br>LIBINT_LIB = /home/samir/CP2K/cp2k-8.1/libint-v2.6.0-cp2k-lmax-4/lib<br><br>LIBXC_INC = /opt/etsf/libxc-5.1.3/include<br>LIBXC_LIB = /opt/etsf/libxc-5.1.3/lib<br><br>LIBXSMM_INC = /opt/etsf/libxsmm-master/include<br>LIBXSMM_LIB = /opt/etsf/libxsmm-master/lib<br><br>SPGLIB_INC = /usr/local/include<br>SPGLIB_LIB = /usr/local/lib<br><br>LIBPATH = /usr/lib/x86_64-linux-gnu<br><br>MPI_LIB = /usr/lib/x86_64-linux-gnu<br>MPI_INC = /usr/include/mpi<br>CFLAGS = -O2 -fopenmp -g -mtune=native<br>#DFLAGS = -D__ELPA<br>DFLAGS += -D__FFTW3<br>DFLAGS += -D__LIBINT<br>DFLAGS += -D__LIBXC<br>DFLAGS += -D__LIBXSMM<br>DFLAGS += -D__MPI_VERSION=3<br>DFLAGS += -D__PLUMED2<br>DFLAGS += -D__SPGLIB<br>DFLAGS += -D__parallel<br>DFLAGS += -D__SCALAPACK<br><br>FCFLAGS = $(CFLAGS) $(DFLAGS)<br>FCFLAGS += -ffree-form<br>FCFLAGS += -ffree-line-length-none<br>FCFLAGS += -ftree-vectorize<br>FCFLAGS += -funroll-loops<br>FCFLAGS += -std=f2008<br>#FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules<br>FCFLAGS += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC) -I$(MPI_INC)<br><br>LDFLAGS = $(FCFLAGS) -static-libgfortran<br><br>LIBS = $(PLUMED_DEPENDENCIES) -lz -lmpi_cxx -lrt -lgsl -lgslcblas<br>LIBS += $(LIBXC_LIB)/libxcf03.a<br>LIBS += $(LIBXC_LIB)/libxc.a<br>LIBS += $(LIBINT_LIB)/libint2.a<br>LIBS += $(SPGLIB_LIB)/libsymspg.a<br>LIBS += $(FFTW_LIB)/libfftw3.a<br>LIBS += $(FFTW_LIB)/libfftw3_threads.a<br>LIBS += $(LIBXSMM_LIB)/libxsmmf.a<br>LIBS += $(LIBXSMM_LIB)/libxsmm.a<br>LIBS += -L$(MPI_LIB) -lscalapack-openmpi -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi<br>LIBS += $(LIBPATH)/lapack/liblapack.a<br>LIBS += $(LIBPATH)/blas/libblas.a<br>LIBS += -ldl -lpthread -lstdc++<br>I don't know I may have something wrong in the makefile...</div><div>Thanks a lot,</div><div>Samir<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 25 April 2021 at 14:31:55 UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br><br><div>Dear Samir,</div><div><br></div><div>The toolchain of the master trunk includes libXC 5.1.3. Use either that one or <a href="http://www.tddft.org/programs/libxc/down.php?file=5.1.3/libxc-5.1.3.tar.gz" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=http://www.tddft.org/programs/libxc/down.php?file%3D5.1.3/libxc-5.1.3.tar.gz&source=gmail&ust=1619449185467000&usg=AFQjCNF3NJpPaR7zgDwbJk0lNfGlqFpAKg">http://www.tddft.org/programs/libxc/down.php?file=5.1.3/libxc-5.1.3.tar.gz</a> or
<a href="https://www.cp2k.org/static/downloads/libxc-" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://www.cp2k.org/static/downloads/libxc-&source=gmail&ust=1619449185467000&usg=AFQjCNG1L-TqlaFC8hxhlxv1kyyGiRQkhg">https://www.cp2k.org/static/downloads/libxc-</a><span>5.1.3</span>.tar.gz
.</div><div>Best,</div><div>Frederick<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">abde...@gmail.com</a> schrieb am Sonntag, 25. April 2021 um 15:18:36 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Frederick,</div><div>No, I don't have a special interest in libxc 6.0. Could you please send me the link for the libXC 5.1.3 trunk version.</div><div>Many many thanks,</div><div>Samir<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 25 April 2021 at 13:58:33 UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Samir,</div><div><br></div><div>For now, we are not interested in moving to LibXC 6.0 because there is for now no official release. I would recommend to use LibXC 5.1.3 with the trunk version of CP2K if functionalities of LibXC 5.x are requested. Do you really need LibC 6.0 instead of LibXC 5.x?<br></div><div><br></div><div>I have downloaded and compiled the trunk version of LibXC and I have the .mod file. I have compiled the LibXC master branch with "autoreconf -i && ./configure --prefix=PATH/TO/LIBXC && make && make check && make install" without any additional flags. So, LibXC should provide the Fortran bindings automatically. How are you compiling LibXC? If you are not doing anything different than me, you have to ask the LibXC developers directly.</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">abde...@gmail.com</a> schrieb am Sonntag, 25. April 2021 um 04:02:30 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Frederick,</div><div>I downloaded a master version of libxc (6.0.0),tested it and installed it successfully.</div><div>when cp2k tries to link with it, it says:</div><div>/home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc_wrap.F:34:7:<br><br> 34 | USE xc_f03_lib_m, ONLY: xc_f03_func_end, &<br> | 1<br>Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory</div><div><br></div><div>I thought that the problem may be that it could not find the .mod file in the include directory but it's not the case as this file does not exist anywhere in my system.</div><div>Is there a way to make the libxc produce that file?</div><div>Many many thanks for your help,</div><div>yours,</div><div>Samir<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, 24 April 2021 at 06:29:31 UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Samir,</div><div><br></div><div>CP2K 8.1 does not work with LibXC 5.1.3 because of the interface problem in xc_libxc.F you have found. In the trunk, it has been fixed. That means if you have to stick to CP2K 8.1, you cannot use LibXC 5.x. If you definitely need functionality from LibXC 5.x, download and compile the trunk version (master branch) of LibXC or wait for the next CP2K release.</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">abde...@gmail.com</a> schrieb am Samstag, 24. April 2021 um 03:38:56 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hello every one,<br></div><div>I am compiling cp2k-8.1 with libxc-5.1.3. but when it comes to link with the libxc it crash with: /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1648:66:<br><br> 1648 | CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 1), exc)<br> | 1<br>Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to INTEGER(8)<br>/home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1661:73:<br><br> 1661 | CALL xc_f03_lda_vxc(xc_func, 1, rhov(1, 1), vrho(1, 1))<br> | 1</div><div>I tried changing npoints integer to integer(8) in xc_libxc.F but still have the same problem.</div><div><br>I don't know whether the problem comes from the xc_libxc.F cp2k-8.1 program or the libxc-5.1.3 programs.</div><div>I did not have such a problem when I was using cp2k-6.1 with libxc-4....</div><div>I am using mpif90 (gfortran wrapper)</div><div>Many many thanks,</div><div>Samir<br></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>