Hi Tiziano,<div><br></div><div>It's trying to compile but I'm getting a lot errors; I have tried with both openmpi and intelmpi.</div><div><br></div><div><div>mpicc -c -O2 -fno-inline -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost /projects/cp2k-8.1/src/grid/grid_unittest.c</div><div>Updating archive /projects/cp2k-8.1/lib/my-openmpi-mkl/psmp/libcp2kfpga.a</div><div>ar: creating /projects/cp2k-8.1/lib/my-openmpi-mkl/psmp/libcp2kfpga.a</div><div>/projects/cp2k-8.1/tools/build_utils/fypp -n /projects/cp2k-8.1/src/minimax/minimax_exp_k53.F minimax_exp_k53.F90</div><div>/projects/cp2k-8.1/src/grid/grid_task_list.c(178): error: expected an expression</div><div> for (int level = 0; level < nlevels; level++) {</div><div> ^</div><div><br></div><div>/projects/cp2k-8.1/src/grid/grid_task_list.c(178): error: identifier "level" is undefined</div><div> for (int level = 0; level < nlevels; level++) {</div><div> ^</div><div><br></div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 27, 2021 at 8:33:07 AM UTC-4 tiz...@chem.uzh.ch 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;">Hi,
<br>
<br>you can always take one of the arch files in `arch/` as a template and
<br>edit it to your needs. When using the Intel Parallel Studio (that is
<br>with Intel Compiler, Intel MPI, Intel MKL)
<br>
<br> arch/Linux-x86-64-intel-minimal.psmp
<br>
<br>might be a good starting point.
<br>
<br>You would then build CP2K with this arch file using:
<br>
<br> make -j ARCH=Linux-x86-64-intel-minimal VERSION=psmp
<br>
<br>(run in the directory with the Makefile).
<br>
<br>I'd strongly suggest to make a copy of one of the arch files, giving it
<br>a unique name in the process. But you should keep the VERSION
<br>(corresponding to the part after the dot) to either ssmp (when building
<br>only OpenMP-parallel) or psmp (when building for OpenMP- and MPI-parallel).
<br>
<br>Best,
<br>Tiziano
<br>
<br>On 4/27/21 2:14 PM, MEF wrote:
<br>> Hi,
<br>>
<br>> I'm trying to install CP2K but my cluster has no outside world excess
<br>> (internet); I can't change this. The install instructions says to run
<br>> "install_cp2k_toolchain.sh" but this ends up trying to download
<br>> programs. I have most compiler e.g. gnu/intel/openmpi. For example, I
<br>> have tried:
<br>>
<br>> ./install_cp2k_toolchain.sh --mpi-mode=openmpi --math-mode=mkl
<br>> --with-mkl=/opt/mkl/lib/intel64
<br>>
<br>> however, the script tries to get:
<br>> "Getting proc arch info using OpenBLAS tools"
<br>> but I'm telling it to use mkl.
<br>>
<br>> Do I need to run "install_cp2k_toolchain.sh" or can I edit one of the
<br>> "arch" files and "make".
<br>>
<br>> Thanks for any help
<br>>
<br>>
<br>>
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<br>
<br>--
<br>Tiziano Müller
<br>University of Zurich
<br>Department of Chemistry
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich
<br>
<br>Tel: +41 44 63 54234
<br><a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www.chem.uzh.ch&source=gmail&ust=1619616194811000&usg=AFQjCNGmV63baDetI4br6SK9I6PPyzhVLA">www.chem.uzh.ch</a>
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<br></blockquote></div>