diff --git a/templates/wannier_tools/2.7.1/wannier_tools.arm.hpckit.bisheng.hmpi.config b/templates/wannier_tools/2.7.1/wannier_tools.arm.hpckit.bisheng.hmpi.config new file mode 100644 index 0000000000000000000000000000000000000000..dc5a284d6a436202790006bfc575dcac02f11371 --- /dev/null +++ b/templates/wannier_tools/2.7.1/wannier_tools.arm.hpckit.bisheng.hmpi.config @@ -0,0 +1,55 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +wannier_tools/2.7.1 ${JARVIS_PROXY}/quanshengwu/wannier_tools/archive/refs/tags/v2.7.1.tar.gz wannier_tools-2.7.1.tar.gz + +[DEPENDENCY] +module purge +./jarvis -install hpckit/2024.12.30 any +module use ./software/utils/hpckit/2024.12.30/HPCKit/latest/modulefiles +module load bisheng/compiler4.1.0/bishengmodule +module load bisheng/hmpi2.4.3/hmpi +module load bisheng/kml2.5.0/kml +module unload bisheng/kml2.5.0/kspblas/omp +module unload bisheng/kml2.5.0/kvml/serial + +mkdir -p ${JARVIS_ROOT}/software/app/wannier_tools/bin +tar -zxvf ${JARVIS_DOWNLOAD}/wannier_tools-2.7.1.tar.gz -C ${JARVIS_TMP_DOWNLOAD} + +[ENV] +module purge +module use ./software/utils/hpckit/2024.12.30/HPCKit/latest/modulefiles +module load bisheng/compiler4.1.0/bishengmodule +module load bisheng/hmpi2.4.3/hmpi +module load bisheng/kml2.5.0/kml +module unload bisheng/kml2.5.0/kspblas/omp +module unload bisheng/kml2.5.0/kvml/serial +export CC=mpicc +export CXX=mpicxx +export FC=mpifort +export F77=mpifort +export F90=mpifort + +[APP] +app_name = wannier_tools +build_dir = ${JARVIS_TMP_DOWNLOAD}/wannier_tools-2.7.1/src +binary_dir = ${JARVIS_ROOT}/software/app/wannier_tools/bin +case_dir = ${JARVIS_TMP_DOWNLOAD}/wannier_tools-2.7.1/examples/Bi2Se3 + +[BUILD] +echo yes | cp Makefile.gfortran-mpi Makefile +sed -i 's/^F90 =.*/F90 = mpif90 -cpp -DMPI/' Makefile +sed -i 's/^LIBS =.*/LIBS = -L\${JARVIS_UTILS}\/hpckit\/2024.12.30\/HPCKit\/24.12.30\/kml\/bisheng\/lib -lkml_rt/' Makefile +sed -i '1285,1289d' module.f90 +sed -i "1285c character(10) , dimension(magnetic_number_max, angular_number) :: orb_sign = reshape([character(10) :: '','','','s','','','','','','py','pz','px','','','','dxy','dyz','dz2','dxz','dx2-y2','','fy(3x2-y2)','fxyz','fyz2','fz3','fxz2','fz(x2-y2)','fx(x2-3y2)'], [magnetic_number_max, angular_number])" module.f90 +make +cp -ar ../bin/wt.x ${JARVIS_ROOT}/software/app/wannier_tools/bin/ + +[CLEAN] +make clean + +[RUN] +run = tar -zxvf Bi2Se3_hr.tar.gz && mpirun --allow-run-as-root -np $(nproc) +binary = wt.x && cat WT.out | tail -n 40 +nodes = 1