<div dir="ltr"><div style="font-family: arial, sans-serif; font-size: 12.8px;">Dear Marco, </div><div style="font-family: arial, sans-serif; font-size: 12.8px;"><br></div><div style="font-family: arial, sans-serif; font-size: 12.8px;">sure, here is the file which our admin has used: </div><div style="font-family: arial, sans-serif;"><blockquote style="margin: 0px 0px 0px 40px; border: none; padding: 0px;"><div style="font-family: arial, sans-serif;"><font size="1"><br></font></div><div style="font-family: arial, sans-serif;"><font size="1"># Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2</font></div><div style="font-family: arial, sans-serif;"><font size="1">CC = gcc</font></div><div style="font-family: arial, sans-serif;"><font size="1">CPP =</font></div><div style="font-family: arial, sans-serif;"><font size="1">FC = mpif90</font></div><div style="font-family: arial, sans-serif;"><font size="1">LD = mpif90</font></div><div style="font-family: arial, sans-serif;"><font size="1">AR = ar -r</font></div><div style="font-family: arial, sans-serif;"><font size="1">#ACML_INC = $(ACMLPATH)/include</font></div><div style="font-family: arial, sans-serif;"><font size="1">#ACML_LIB = $(ACMLPATH)/lib</font></div><div style="font-family: arial, sans-serif;"><font size="1">#FFTW_INC = $(GCC_DIR)/fftw/3.3-gnu/<wbr>include</font></div><div style="font-family: arial, sans-serif;"><font size="1">#FFTW_LIB = $(GCC_DIR)/fftw/3.3-gnu/lib64</font></div><div style="font-family: arial, sans-serif;"><font size="1">#LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_<wbr>L-gnu/include</font></div><div style="font-family: arial, sans-serif;"><font size="1">#LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_<wbr>L-gnu/lib64</font></div><div style="font-family: arial, sans-serif;"><font size="1">#LIBXC_INC = $(GCC_DIR)/libxc/2.2.2-gnu/<wbr>include</font></div><div style="font-family: arial, sans-serif;"><font size="1">#LIBXC_LIB = $(GCC_DIR)/libxc/2.2.2-gnu/<wbr>lib64</font></div><div style="font-family: arial, sans-serif;"><font size="1">#DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\</font></div><div style="font-family: arial, sans-serif;"><font size="1">DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\</font></div><div style="font-family: arial, sans-serif;"><font size="1">-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\</font></div><div style="font-family: arial, sans-serif;"><font size="1">-D__parallel -D__SCALAPACK</font></div><div style="font-family: arial, sans-serif;"><font size="1">CPPFLAGS =</font></div><div style="font-family: arial, sans-serif;"><font size="1">FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\</font></div><div style="font-family: arial, sans-serif;"><font size="1">-ftree-vectorize -funroll-loops\</font></div><div style="font-family: arial, sans-serif;"><font size="1">-mtune=native</font></div><div style="font-family: arial, sans-serif;"><font size="1"># -I$(LIBINT_INC) -I$(LIBXC_INC)</font></div><div style="font-family: arial, sans-serif;"><font size="1"># -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)</font></div><div style="font-family: arial, sans-serif;"><font size="1">LDFLAGS = $(FCFLAGS) -static-libgfortran</font></div><div style="font-family: arial, sans-serif;"><font size="1">LIBS = -llapack -lblas /usr/lib/libscalapack-openmpi.<wbr>a\</font></div><div style="font-family: arial, sans-serif;"><font size="1">/usr/lib/x86_64-linux-gnu/<wbr>libfftw3.a\</font></div><div style="font-family: arial, sans-serif;"><font size="1">/usr/lib/libint2.a\</font></div><div style="font-family: arial, sans-serif;"><font size="1">/usr/lib/libblas/libblas.a\</font></div><div style="font-family: arial, sans-serif;"><font size="1">/usr/lib/lapack/liblapack.a</font></div><div style="font-family: arial, sans-serif;"><font size="1"># /usr/lib/x86_64-linux-gnu/<wbr>libxc.a\</font></div><div style="font-family: arial, sans-serif;"><font size="1"># $(LIBINT_LIB)/libderiv.a\</font></div><div style="font-family: arial, sans-serif;"><font size="1"># $(ACML_LIB)/libacml.a\</font></div><div style="font-family: arial, sans-serif;"><font size="1"># $(LIBXC_LIB)/libxcf90.a\</font></div></blockquote></div><div><br></div><div>Best wishes,</div><div>Jadzia</div><div><br></div><div><br></div><div><br></div><br>On Thursday, September 7, 2017 at 10:56:36 AM UTC+2, mark wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div><div><div>Dear Jadzia,<br><br><span lang="en"><span>sorry if I intrude in the conversation, but I'm having the same problem compiling the 4.1 version. <br><br></span></span></div><span lang="en"><span>I would appreciate if you attached your Makefile.<br><br></span></span></div><span lang="en"><span>Thank you in advance. <br><br></span></span></div><span lang="en"><span>Marco<br></span></span><div><div><div><br><br><h3><span name="Jadzia"><br></span></h3></div></div></div></div><div><br><div class="gmail_quote">On Thu, Sep 7, 2017 at 6:45 AM, Jadzia <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Q5ZpTU2yAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c.go...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Henrique, </div><div><br></div><div>not sure if you still need the binary, but I have attached you a popt-version of CP2K 4.1 which runs on Ubuntu 16.04 x86-64. </div><div>You can download it <a href="https://drive.google.com/file/d/0B-Ij17NhUNZobVpONUNycEpaSnc/view?usp=sharing" target="_blank" rel="nofollow" onmousedown="this.href='https://drive.google.com/file/d/0B-Ij17NhUNZobVpONUNycEpaSnc/view?usp\x3dsharing';return true;" onclick="this.href='https://drive.google.com/file/d/0B-Ij17NhUNZobVpONUNycEpaSnc/view?usp\x3dsharing';return true;">here</a>. It is compressed with 7zip. I haven't built it by myself (our system admin did it). If you want to have the Makefile as well please let me know. </div><div><br></div><div>Hope this helps,</div><div>Jadzia</div><div><br></div><div><br></div><br>On Wednesday, August 30, 2017 at 4:23:39 PM UTC+2, Henrique Junior wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"> <p style="margin-bottom:0cm;line-height:100%">Dear colleagues, I’m trying to compile CP2K 4.1 with CUDA and openMPI 1.10 on a Ubuntu 16.04 box (that we use in our cluster). I’m using Fedora and Red Hat/CentOS for more than a decade so, compiling in Debian-like systems gets me stumbling until I figure out package names and little differences so, I’d like to ask if someone could share a “Linux-x86-64-gfortran.popt” that is Ubuntu 16.04 suited?</p> <p style="margin-bottom:0cm;line-height:100%"><br> </p> <p style="margin-bottom:0cm;line-height:100%">Thank you so much</p></div></blockquote></div><span><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Q5ZpTU2yAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Q5ZpTU2yAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> 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/<wbr>group/cp2k</a>.<br> 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/<wbr>optout</a>.<br> </font></span></blockquote></div><br><br clear="all"><br>-- <br><div>Non importa che io vinca, l'importante è che tutti gli altri perdano...</div> </div> </blockquote></div>