<font size="3">Hi all, I am quite new to using CP2K and am experiencing tremendous frustration with the errors I am facing. I hope to have your support on this. </font><div><font size="3"><br /></font><div><font size="3">I am trying to do QM/MM using dftb on an enzymatic system (with magnesium ions present). The inputs, error, outputs and log files are attached(among which the log </font><span style="font-size: medium;">is an empty file because the calculation couldn't begin).</span></div><div><br /></div><div><div><font size="3">I am working on an OpenHPC platform with the following specifications: <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Intel Xeon Gold 5217 (Cascade Lake) with AVX-512 support</span></font></div><font size="3"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">16 CPU cores (2 sockets × 8 cores)</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" /><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">92GB RAM</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" /><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">CentOS 7.7</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" /><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">GCC/GFortran 8.3.0</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" /><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">OpenMPI 3.1.4 and OHPC modules loaded</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" /><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Slurm job scheduler</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" /><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Existing BLAS 3.4.2 installation; I then proceeded to compile a cp2k 2023.2 psmp with Libxc-6.2.2. , Scalapack-2.2.0 , fftw-3.3.10 and openBLAS-3.29. The arch file files are as follows: </span></font><span style="color: rgb(77, 77, 76); font-family: Menlo, monospace-fallback, monospace; caret-color: rgb(0, 0, 0);">CC = mpicc</span></div><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><div style="color: rgb(77, 77, 76); font-family: Menlo, monospace-fallback, monospace;"><div>FC = mpif90 </div><div>LD = mpif90 </div><div>AR = ar -r </div><div> </div><div>DFLAGS = -D__FFTW3 -D__LIBXC -D__parallel -D__SCALAPACK -D__MPI_VERSION=3 -D__OPENBLAS \ </div><div> -D__HAS_smm_dnn -D__AVX512F </div><div> </div><div>CFLAGS = -O3 -g -std=gnu99 -march=skylake-avx512 -mtune=skylake-avx512 \ </div><div> -fno-omit-frame-pointer -fopenmp $(DFLAGS) \ </div><div> -DDBL_DECIMAL_DIG=17 \ </div><div> -I/home/chsiuae/cp2k2023.2/libxc-6.2.2/include \ </div><div> -mavx2 -mfma -mavx512f -mavx512cd -mavx512bw -mavx512dq -mavx512vl </div><div> </div><div>FCFLAGS = -O3 -g -march=skylake-avx512 -mtune=skylake-avx512 \ </div><div> -fno-omit-frame-pointer -fopenmp -fbacktrace \ </div><div> -ffree-form -ffree-line-length-none \ </div><div> $(DFLAGS) \ </div><div> -I/home/chsiuae/cp2k2023.2/libxc-6.2.2/include \ </div><div> -mavx2 -mfma -mavx512f -mavx512cd -mavx512bw -mavx512dq -mavx512vl </div><div> </div><div>LIBS = -L/home/chsiuae/cp2k2023.2/fftw3/lib -lfftw3 -lfftw3_mpi -lfftw3_omp \ </div><div> -L/home/chsiuae/cp2k2023.2/scalapack-2.2.0/build/lib -lscalapack \ </div><div> -L/home/chsiuae/cp2k2023.2/openblas/lib -lopenblas \ </div><div> -L/home/chsiuae/cp2k2023.2/libxc-6.2.2/lib64 -lxcf03 -lxc \ </div><div> -lmpi -lmpi_mpifh \ </div><div> -lgomp -lpthread </div><div> </div></div></span><div><span style="color: rgb(77, 77, 76); font-family: Menlo, monospace-fallback, monospace; caret-color: rgb(0, 0, 0);">LDFLAGS = $(FCFLAGS)</span><font size="3"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"> </span></font></div></div><div><font size="3"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br /></span></font></div><div><font size="3"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">I couldn't really find relevant information online on how to trouble shoot this and nobody I know seems to have experience with this. I really really hope to have some help on this and will </span></font><font color="#000000" size="3"><span style="caret-color: rgb(0, 0, 0);">immediately provide any supplementary information if it is needed to solve this. Thanks for your time in advance. </span></font></div>
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