<div dir="ltr"> Il giorno martedì 28 maggio 2019 12:07:06 UTC+2, JULITA INCA CHIROQUE ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you so much dear Alfio for your suggestion.<div> </div><div>I have done so far this steps in my cray supercomputer:</div><div>- module swap PrgEnv-cray PrgEnv-gnu</div><div>- module load cray-fftw</div><div>- module load cray-libsci</div><div> </div><div>Questions:</div><div>1) Is it possible to run with just the gcc/7.3.0 and not with PrgEnv-gnu?. From [01] it is indicated that PgrEnv-gnu is needed to build MPICH. I wanted to run cp2k6.1 with gcc7.3.</div><div></div></div></blockquote><div> </div><div>The PrgEnv-* is a convenient way to load corresponding modules for that env. However, you can always swap to a different version of the compiler. For instance, I do:</div><div> </div><div>module swap gcc gcc/7.3.0</div><div> </div><div>You don't need to build MPICH, there is a cray-mpich module for you (which is optimized for Cray systems).</div><div> </div><div> </div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>2) When I clone cp2k6.1 and then I run the install_cp2k_toolchain.sh --install-all, the problems start with the packages binutils-2.30, openblas0.2.20 with the same error message: "Non-zero exit code detected."</div><div> The other modules can be a problem? When I log in into the cluster, there are around 27 modules already loaded like eswrap, cce, pmi, dmapp, xpmem, atp, bolt, cray-mpich, udreg, ugni, alps, rca, gni-headers, etc.</div></div></blockquote><div> </div><div> </div><div>Again, I don't think you have to use the toolchain on a Cray...</div><div>So, you can directly to the step of compiling CP2K (assuming that you have the right modules):</div><div> </div><div>make -j <N> ARCH=CRAY-XC30-gfortran VERSION=psmp</div> <div> </div><div>Let's if it works (please confirm), then we can move to some more specific installations of the packages.</div><div> </div><div> </div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>3) I decided to put: install_cp2k_toolchain.sh -j 4 --with-libxsmm=install --with-openblas=system --with-fftw=system --with-reflapack=no --enable-cuda=no --enable-omp=no</div><div> Can I set my path before building CP2K? By default PATH change what I am planning to do in my own environment. </div><div> </div></div></blockquote><div> </div><div>This is already the next step after 2). Sorry, PATH to what? Could you elaborate a bit more?</div><div>Does this command work? Please attach the output... I can assume that it will build some other packages (i.e. cmake) that probably you don't need... But first let's try option 2)...</div><div> </div><div> </div><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>Best regards,</div><div>Julita Inca </div><div> </div><div>[01] <a href="https://wiki.mpich.org/mpich/index.php/Cray" rel="nofollow" target="_blank">https://wiki.mpich.org/mpich/index.php/Cray</a></div><div> </div><div> El martes, 28 de mayo de 2019, 10:02:15 (UTC+1), Alfio Lazzaro escribió:<blockquote style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Julita,</div><div>On a Cray system, you don't need to install GCC, FFTW, MPICH and SCALAPACK, they are already provided by Cray.</div><div>So, my first proposal is that you compile CP2K and use the internal arch file</div><div> </div><div><a href="https://github.com/cp2k/cp2k/blob/master/arch/CRAY-XC30-gfortran.psmp" rel="nofollow" target="_blank">https://github.com/cp2k/cp2k/blob/master/arch/CRAY-XC30-gfortran.psmp</a> </div><div> </div><div>Make sure you load the right modules, i.e.</div><div> </div><div>module swap PrgEnv-cray PrgEnv-gnu</div><div>module load fftw</div><div> </div><div>(SCALAPACK comes with cray-libsci)</div><div> </div><div>If it works, then the next step will be to install specific libraries, such as LIBINT, LIBXC, LIBXSMM... It depends which are relevant to you. Likely you have to install one by one by hand and link to CP2K...</div><div> </div><div>Alfio</div><div> </div> Il giorno sabato 25 maggio 2019 21:18:56 UTC+2, JULITA INCA CHIROQUE ha scritto:<blockquote style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hello,</div><div dir="ltr"> </div><div dir="ltr">I was able to install cp2k6.1 with these options:</div><div dir="ltr"> </div><div dir="ltr"><code style="color:rgb(0,0,0)">./install_cp2k_toolchain.sh -j 72 --enable-cuda=no --with-scalapack --with-libxsmm=no --with-reflapack=no --with-libint=no --with-libxc=no --with-openblas=no</code></div><div dir="ltr"> </div><div dir="ltr">Then, I executed the commands:</div><div dir="ltr"><pre lang="shell" style="color:rgb(0,0,0)">cp /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/arch/* arch/ </pre><pre lang="shell" style="color:rgb(0,0,0)">source /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/setup </pre><pre lang="shell" style="color:rgb(0,0,0)">cd makefiles/</pre><pre lang="shell" style="color:rgb(0,0,0)">However, the installation look into another $HOME path, even though I set in source my cp2k path installation:</pre><div> jinca@eslogin005:/home2/y07/y07/cse/xalt/0.6.0/bin> source /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/setup jinca@eslogin005:/home2/y07/y07/cse/xalt/0.6.0/bin> cd /work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles/ jinca@eslogin005:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles> make -j 72 ARCH=local VERSION="popt" Discovering programs ... Removing stale archives for popt ... Resolving dependencies for popt ... /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/acc/acc_stream.F acc_stream.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/dbcsr/dist/dbcsr_min_heap.F dbcsr_min_heap.F90 Updating archive /work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmpiwrap.a ar: creating /work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmpiwrap.a /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/erf_fn.F erf_fn.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/spherical_harmonics.F spherical_harmonics.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n 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-D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/erf_fn.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' erf_fn.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/cp_parser_status_types.F cp_parser_status_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion 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-Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/cuda_profiling.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' cuda_profiling.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/damping_dipole_types.F damping_dipole_types.F90 ftn -c -march=native 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mathlib.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/string_table.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' string_table.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/force_field_kind_types.F force_field_kind_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/structure_factor_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' structure_factor_types.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/pw_grid_types.F pw_grid_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/list_callstackentry.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' list_callstackentry.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/lebedev.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' lebedev.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/cp_para_env.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' cp_para_env.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/mltfftsg_tools.F mltfftsg_tools.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/parallel_rng_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' parallel_rng_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/gamma.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' gamma.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/fftw3_lib.F fftw3_lib.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/dict.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' dict.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/powell.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' powell.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/xml_parser.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' xml_parser.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/splines.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' splines.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/eigenvalueproblems.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' eigenvalueproblems.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/whittaker.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' whittaker.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"metadyn_tools/graph_utils.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/metadyn_tools/' graph_utils.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/linear_systems.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' linear_systems.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"common/periodic_table.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' periodic_table.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"input/cp_parser_inpp_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/' cp_parser_inpp_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"subsys/shell_potential_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' shell_potential_types.F90 /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/fm/cp_blacs_calls.F cp_blacs_calls.F90 /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable Warning: Unable to determine ld version. Default linker script will be used. /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable Error: Problem invoking pkg-config. Warning: Unable to determine ld version. Warning: Unable to determine ld version. Default linker script will be used. Default linker script will be used. /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable Warning: Unable to determine ld version. Default linker script will be used. /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable Error: Problem invoking pkg-config. /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable Warning: Unable to determine ld version. Default linker script will be used. Warning: Unable to determine ld version. /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable Default linker script will be used. Error: Problem invoking pkg-config. /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: No such file or directory Error: Problem invoking pkg-config. /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: No such file or directory Failed to fork - Resource temporarily unavailable /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 48: request_tracing: command not found /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 48: request_tracing: command not found /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 55: find_real_command: command not found /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 55: find_real_command: command not found /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 60: find_working_python: command not found /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 60: find_working_python: command not found Warning: Unable to determine ld version. Default linker script will be used. Warning: Unable to determine ld version. Default linker script will be used. ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"input/cp_parser_status_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/' cp_parser_status_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"mixed_energy_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/' mixed_energy_types.F90 ftn -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -ffast-math -ffree-form -std=f2003 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__parallel -D__MPI_VERSION=3 -D__FFTW3 -D__SCALAPACK -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 2019\"" -D__COMPILE_HOST="\"eslogin005\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"subsys/damping_dipole_types.F\"" -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' damping_dipole_types.F90 ftn -c -march=native -fno-omit-frame-p</div></div></div></div></div></div></blockquote></div></blockquote></div></div>...</blockquote></div>