From d5bce905961c093e68643a9094df167b9e8ae9c0 Mon Sep 17 00:00:00 2001 From: chunlin Date: Mon, 24 Oct 2022 07:33:00 +0000 Subject: [PATCH 1/4] =?UTF-8?q?=E6=96=B0=E5=BB=BA=20simucode?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/utils/simucode/.keep | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 software/utils/simucode/.keep diff --git a/software/utils/simucode/.keep b/software/utils/simucode/.keep new file mode 100644 index 0000000..e69de29 -- Gitee From f687c582a3fa6ddf29522d27c942aa6af6b765cf Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Tue, 6 Dec 2022 20:50:44 +0800 Subject: [PATCH 2/4] modify the deps of compiler and mpi --- package/bowtie2/2.4.5/install.sh | 4 +- package/bwa/0.7.17/clang/install.sh | 2 +- package/grib_api/1.21.0/install.sh | 4 +- package/ioapi/3.2/clang/install.sh | 6 +- package/ioapi/3.2/kgcc/install.sh | 6 +- src/installService.py | 85 +++++++++++++------ .../CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config | 20 ++--- .../CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config | 12 +-- .../CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 10 +-- templates/CP2K/8.2/data.CP2K.arm.cpu.config | 10 +-- templates/IPM/2.0.6/data.IPM.arm.cpu.config | 10 +-- .../7.1.0/data.ImageMagick.arm.cpu.config | 4 +- .../data.optimized-routines.arm.cpu.config | 4 +- templates/R/3.6.3/data.R.arm.bisheng.config | 2 +- .../7.0.0/data.SPECFEM3D_GLOBE.arm.cpu.config | 10 +-- templates/SU2/7.0.4/data.SU2.arm.cpu.config | 12 +-- .../8.10.3/bisheng/data.abinit.arm.gpu.config | 20 ++--- .../abinit/8.10.3/data.abinit.arm.gpu.config | 18 ++-- templates/agcm/4.0/agcm.arm.cpu.config | 16 ++-- .../20/bisheng/data.amber.arm.gpu.config | 12 +-- .../1.16.5/data.automake.arm.bisheng.config | 2 +- .../2.28.0/data.bedtools.arm.cpu.config | 8 +- .../blas/3.10.0/data.blas.arm.bisheng.config | 2 +- .../blast/2.13.0/data.blast.arm.cpu.config | 10 +-- .../boost/1.72.0/data.boost.arm.cpu.config | 2 +- .../bowtie2/2.4.5/data.bowtie2.arm.cpu.config | 8 +- templates/bwa/0.7.17/data.bwa.arm.cpu.config | 6 +- .../2.19.0/data.calculix.arm.cpu.config | 16 ++-- .../4.1.14/data.ctffind.arm.cpu.config | 4 +- .../curl/7.82.0/data.curl.arm.cpu.config | 4 +- templates/duns/2.7.1/data.duns.arm.cpu.config | 6 +- templates/duns/2.7.1/data.duns.x86.cpu.config | 4 +- templates/elmer/8.4/data.elmer.amd.cpu.config | 4 +- templates/elmer/8.4/data.elmer.arm.cpu.config | 8 +- templates/fftw/3.3.8/data.fftw.arm.cpu.config | 8 +- templates/fvcom/4.1/data.fvcom.arm.gpu.config | 16 ++-- .../gatk/4.0.0.0/data.gatk.arm.cpu.config | 6 +- .../git/2.35.1/data.git.arm.bisheng.config | 2 +- .../grads/2.0.a4/data.grads.arm.cpu.config | 4 +- .../3.0.2/grapes.arm.cpu.bisheng.hmpi.config | 10 +-- .../1.21.0/data.grib_api.arm.cpu.config | 8 +- .../bisheng/data.gromacs.arm.gpu.config | 18 ++-- templates/gsl/2.6/data.gsl.arm.cpu.config | 4 +- .../hdf5/1.10.1/data.hdf5.arm.cpu.config | 6 +- .../1.15/data.htslib.arm.bisheng.config | 2 +- .../ioapi/3.2/data.ioapi.arm_kgcc.cpu.config | 4 +- .../ioapi/3.2/data.ioapi_clang.arm.cpu.config | 8 +- .../jasper/1.900.2/data.jasper.arm.cpu.config | 2 +- .../2021.5.27/data.lammps.arm.cpu.config | 14 +-- .../2021.5.27/lammps.airebo.arm.cpu.config | 12 +-- .../lammps.airebo.openmp.arm.cpu.config | 12 +-- .../lapack/3.8.0/data.lapack.arm.cpu.config | 4 +- .../libjpeg/v7/data.libjpeg.arm.cpu.config | 2 +- .../libpng/1.6.37/data.libpng.arm.cpu.config | 2 +- .../libxc/5.1.4/data.libxc.arm.cpu.config | 4 +- templates/mfem/4.4/data.mfem.amd.cpu.config | 4 +- templates/mfem/4.4/data.mfem.arm.cpu.config | 8 +- templates/mg-cfd/1.1.0/mg-cfd.arm.config | 12 +-- .../miniFE/2.2.0/data.miniFE.arm.cpu.config | 10 +-- templates/namd/2.14/namd.arm.gpu.config | 6 +- .../ncview/2.1.7/data.ncview.arm.cpu.config | 8 +- .../netcdf/4.7.0/data.netcdf.arm.cpu.config | 8 +- .../nwchem/6.8.1/data.nwchem.arm.cpu.config | 10 +-- .../octave/6.4.0/data.octave.arm.cpu.config | 12 +-- .../10.3/data.octopus.arm.kpgcc.cpu.config | 4 +- templates/op2/op2.arm.cpu.config | 10 +-- .../opencv/4.5.5/data.opencv.arm.cpu.config | 2 +- .../1906/data.openfoam.arm.cpu.config | 2 +- .../1906/data.openfoam.arm.cpu.opt.config | 4 +- .../2.4.0/data.openjpeg.arm.cpu.config | 4 +- .../openlb/1.4/data.openlb.amd.cpu.config | 4 +- .../openlb/1.4/data.openlb.arm.cpu.config | 8 +- .../openlb/1.4/data.openlb.arm.cpu.opt.config | 8 +- .../picard/2.27.0/data.picard.arm.cpu.config | 4 +- .../1.11.2/data.pnetcdf.arm.cpu.config | 8 +- .../3.7.10/data.python3.arm.bisheng.config | 2 +- templates/qe/6.4/data.qe.arm.cpu.config | 12 +-- templates/qe/6.4/data.qe.container.opt.config | 12 +-- templates/qe/6.4/data.qe.test.opt.config | 12 +-- templates/qe/6.4/qe.block.opt.config | 10 +-- templates/qe/6.5/data.qe.arm.cpu.config | 8 +- templates/qe/6.5/data.qe.arm.cpu.opt.config | 8 +- templates/qe/6.8/data.qe.arm.cpu.config | 4 +- .../3.13.0/data.qmcpack.amd.cpu.config | 6 +- .../3.13.0/data.qmcpack.arm.cpu.config | 16 ++-- .../relion/3.1.2/data.relion.arm.cpu.config | 6 +- templates/rmaps-now/rmapsnow.arm.cpu.config | 8 +- .../1.15/data.samtools.arm.bisheng.config | 2 +- .../2.1.0/data.scalapack.arm.cpu.config | 8 +- .../4.0.2/data.siesta.arm.kpgcc.cpu.config | 4 +- .../3.9.9/data.singularity.arm.cpu.config | 6 +- .../szip/2.1.1/data.szip.arm.bisheng.config | 2 +- .../2.14.0/data.trinity.arm.cpu.config | 8 +- .../2.2.28/data.udunits.arm.cpu.config | 8 +- .../vasp/5.4.4/data.vasp.arm_clang.cpu.config | 10 +-- .../5.4.4/data.vasp_vtst.arm_clang.cpu.config | 8 +- .../data.wannier90.arm.cpu.bisheng.config | 10 +-- .../wrf/4.2/bisheng/data.wrf.arm.cpu.config | 12 +-- templates/wrf/4.2/data.wrf.arm.cpu.config | 8 +- .../3.0.5/data.wxWidgets.arm.cpu.config | 2 +- .../zlib/1.2.11/data.zlib.arm.cpu.config | 2 +- 101 files changed, 429 insertions(+), 400 deletions(-) diff --git a/package/bowtie2/2.4.5/install.sh b/package/bowtie2/2.4.5/install.sh index 8f62a18..5202f0d 100644 --- a/package/bowtie2/2.4.5/install.sh +++ b/package/bowtie2/2.4.5/install.sh @@ -12,8 +12,8 @@ if [ `arch` == "aarch64" ]; then cp -r simde-0.7.2/simde ./third_party make -j make static-libs -j && make STATIC_BUILD=1 -j - mkdir -p ${JARVIS_LIBS}/bisheng2/bowtie2/2.4.5/bin - cp bowtie2* ${JARVIS_LIBS}/bisheng2/bowtie2/2.4.5/bin + mkdir -p ${JARVIS_LIBS}/bisheng2.1.0/bowtie2/2.4.5/bin + cp bowtie2* ${JARVIS_LIBS}/bisheng2.1.0/bowtie2/2.4.5/bin else make -j make static-libs -j && make STATIC_BUILD=1 -j diff --git a/package/bwa/0.7.17/clang/install.sh b/package/bwa/0.7.17/clang/install.sh index 6b5e85a..e79461e 100644 --- a/package/bwa/0.7.17/clang/install.sh +++ b/package/bwa/0.7.17/clang/install.sh @@ -1,5 +1,5 @@ #download from https://github.com/jratcliff63367/sse2neon https://sourceforge.net/projects/bio-bwa/files/bwa-0.7.17.tar.bz2 -#module load bisheng2/2.1.0 +#module load bisheng/2.1.0 #!/bin/bash set -x set -e diff --git a/package/grib_api/1.21.0/install.sh b/package/grib_api/1.21.0/install.sh index 2dd3ad8..9d23e1c 100644 --- a/package/grib_api/1.21.0/install.sh +++ b/package/grib_api/1.21.0/install.sh @@ -1,5 +1,5 @@ #download from https://github.com/weathersource/grib_api/archive/refs/tags/v1.21.0.tar.gz -#module load bisheng2/2.1.0 hmpi1/1.1.1 netcdf/4.7.0 pnetcdf/1.11.2 +#module load bisheng/2.1.0 hmpi/1.1.1 netcdf/4.7.0 pnetcdf/1.11.2 #!/bin/bash set -x set -e @@ -14,7 +14,7 @@ export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort cmake .. -DCMAKE_INSTALL_PREFIX=$1 NETCDF_PATH=$1 NETCDF_PATH=${JARVIS_DOWNLOAD%/*} -NETCDF_PATH=${NETCDF_PATH}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/lib +NETCDF_PATH=${NETCDF_PATH}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib sed -i "s%NETCDF_netcdf_LIBRARY_RELEASE:FILEPATH=NETCDF_netcdf_LIBRARY_RELEASE-NOTFOUND%NETCDF_netcdf_LIBRARY_RELEASE:FILEPATH=${NETCDF_PATH}/libnetcdf.so%g" ./CMakeCache.txt make VERBOSE=1 make install diff --git a/package/ioapi/3.2/clang/install.sh b/package/ioapi/3.2/clang/install.sh index 6b4d0a9..9264530 100644 --- a/package/ioapi/3.2/clang/install.sh +++ b/package/ioapi/3.2/clang/install.sh @@ -15,8 +15,8 @@ sed -i "30c\#FSFLAGS = -save" ioapi/Makeinclude.Linux4_aarch64 cp ioapi/Makefile.nocpl ioapi/Makefile export HOME=${JARVIS_TMP} cp m3tools/Makefile.nocpl m3tools/Makefile -sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile -sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile cp Makefile.template Makefile sed -i "138c\BIN = Linux4_aarch64" Makefile @@ -26,7 +26,7 @@ sed -i "141c\LIBINST = \$(INSTALL)/\$(BIN)" Makefile sed -i "142c\BININST = \$(INSTALL)/\$(BIN)" Makefile sed -i "143c\CPLMODE = nocpl" Makefile sed -i '144c\IOAPIDEFS = "-DIOAPI_NCF4"' Makefile -sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile +sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile make BIN=Linux4_aarch64 sed -i "174c\ COMMON / BSTATE3 / " ioapi/STATE3.EXT sed -i "175c\ & P_ALP3, P_BET3, P_GAM3, " ioapi/STATE3.EXT diff --git a/package/ioapi/3.2/kgcc/install.sh b/package/ioapi/3.2/kgcc/install.sh index c4a41ff..3839740 100644 --- a/package/ioapi/3.2/kgcc/install.sh +++ b/package/ioapi/3.2/kgcc/install.sh @@ -14,8 +14,8 @@ sed -i "30c\#FSFLAGS = -save" ioapi/Makeinclude.Linux4_aarch64 cp ioapi/Makefile.nocpl ioapi/Makefile export HOME=${JARVIS_TMP} cp m3tools/Makefile.nocpl m3tools/Makefile -sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile -sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile cp Makefile.template Makefile sed -i "138c\BIN = Linux4_aarch64" Makefile @@ -25,7 +25,7 @@ sed -i "141c\LIBINST = \$(INSTALL)/\$(BIN)" Makefile sed -i "142c\BININST = \$(INSTALL)/\$(BIN)" Makefile sed -i "143c\CPLMODE = nocpl" Makefile sed -i '144c\IOAPIDEFS = "-DIOAPI_NCF4"' Makefile -sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile +sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile make BIN=Linux4_aarch64 sed -i "174c\ COMMON / BSTATE3 / " ioapi/STATE3.EXT sed -i "175c\ & P_ALP3, P_BET3, P_GAM3, " ioapi/STATE3.EXT diff --git a/src/installService.py b/src/installService.py index 362c436..2bed271 100644 --- a/src/installService.py +++ b/src/installService.py @@ -23,6 +23,7 @@ class InstallService: self.tool = ToolService() self.ROOT = os.getcwd() self.PACKAGE = 'package' + self.FULL_VERSION='fullver' self.PACKAGE_PATH = os.path.join(self.ROOT, self.PACKAGE) self.SOFTWARE_PATH = os.path.join(self.ROOT, 'software') self.COMPILER_PATH = os.path.join(self.SOFTWARE_PATH, 'compiler') @@ -32,11 +33,20 @@ class InstallService: self.MPI_PATH = os.path.join(self.SOFTWARE_PATH, 'mpi') self.UTILS_PATH = os.path.join(self.SOFTWARE_PATH, 'utils') - def get_version_info(self, info): - matched_group = re.search( r'(\d+)\.(\d+)\.',info) + def get_version_info(self, info, reg = r'(\d+)\.(\d+)\.(\d+)'): + matched_group = re.search(reg ,info) if not matched_group: return None - return matched_group.group(1) + mversion = matched_group.group(1) + mid_ver = matched_group.group(2) + last_ver = matched_group.group(3) + return ( mversion, f'{mversion}.{mid_ver}.{last_ver}') + + def gen_compiler_dict(self, cname, version): + return {"cname": cname, "cmversion": version[0], self.FULL_VERSION: version[1]} + + def gen_mpi_dict(self, name, version): + return {"name": name, "mversion": version[0], self.FULL_VERSION: version[1]} # some command don't generate output, must redirect to a tmp file def get_cmd_output(self, cmd): @@ -58,7 +68,7 @@ class InstallService: name = 'gcc' if 'kunpeng' in gcc_info.lower(): name = 'kgcc' - return {"cname": name, "cmversion": version} + return self.gen_compiler_dict(name, version) def get_clang_info(self): clang_info_list = self.get_cmd_output('clang -v') @@ -70,27 +80,40 @@ class InstallService: name = 'clang' if 'bisheng' in clang_info.lower(): name = 'bisheng' - return {"cname": name, "cmversion": version} + return self.gen_compiler_dict(name, version) def get_nvc_info(self): - return {"cname": "cuda", "cmversion": "11"} + return self.gen_compiler_dict("nvc", ('11', "11.4")) def get_icc_info(self): - return {"cname": "icc", "cmversion": "11"} + return self.gen_compiler_dict("icc", ('2018', "2018.4")) + + def get_hmpi_info(self): + hmpi_info = self.get_cmd_output('ompi_info | grep "MCA coll: ucx"')[0] + if hmpi_info == "": + return None + name = 'hmpi' + version = self.get_version_info(hmpi_info, r'Component v(\d+)\.(\d+)\.(\d+)') + return self.gen_mpi_dict(name, version) - def get_mpi_info(self): + def get_openmpi_info(self): mpi_info_list = self.get_cmd_output('mpirun -version') mpi_info = mpi_info_list[0].strip() name = 'openmpi' version = self.get_version_info(mpi_info) if not version: - print("MPI not found, please install MPI first.") - sys.exit() - hmpi_info = self.get_cmd_output('ompi_info | grep "MCA coll: ucx"')[0] - if hmpi_info != "": - name = 'hmpi' - version = re.search( r'Component v(\d+)\.(\d+)\.',hmpi_info).group(1) - return {"name": name, "version": version} + return None + return self.gen_mpi_dict(name, version) + + def get_mpi_info(self): + hmpi_info = self.get_hmpi_info() + if hmpi_info: + return hmpi_info + openmpi_info = self.get_openmpi_info() + if openmpi_info: + return openmpi_info + print("MPI not found, please install MPI first.") + sys.exit() def check_software_path(self, software_path): abs_software_path = os.path.join(self.PACKAGE_PATH, software_path) @@ -154,7 +177,7 @@ class InstallService: return software_info def get_compiler_info(self, compilers, compiler_mpi_info): - compiler_info = {"cname":None, "cmversion": None} + compiler_info = {"cname":None, "cmversion": None, self.FULL_VERSION: None} for compiler, info_func in compilers.items(): if compiler in compiler_mpi_info: compiler_info = info_func() @@ -174,10 +197,10 @@ class InstallService: if not software_info['is_use_mpi']: return install_path mpi_info = self.get_mpi_info() - if mpi_info["version"] == None: + if mpi_info[self.FULL_VERSION] == None: print("MPI not found!") return False - mpi_str = mpi_info["name"]+mpi_info["version"] + mpi_str = mpi_info["name"]+mpi_info[self.FULL_VERSION] print("Use MPI: "+mpi_str) install_path = os.path.join(install_path, mpi_str) return install_path @@ -187,17 +210,19 @@ class InstallService: sversion = software_info['sversion'] stype = software_info['type'] cname = env_info['cname'] + cfullver = env_info[self.FULL_VERSION] if suffix != "": software_info['sname'] += '-' + suffix sname = software_info['sname'] if stype == SType.MPI: - return os.path.join(self.MPI_PATH, f"{sname}{self.get_main_version(sversion)}-{cname}{env_info['cmversion']}", sversion) + return os.path.join(self.MPI_PATH, f"{sname}{sversion}-{cname}{cfullver}", sversion) if stype == SType.COMPILER: install_path = os.path.join(self.COMPILER_PATH, f'{sname}/{sversion}') elif stype == SType.UTIL: install_path = os.path.join(self.UTILS_PATH, f'{sname}/{sversion}') else: - install_path = os.path.join(self.LIBS_PATH, cname+env_info['cmversion']) + # install library + install_path = os.path.join(self.LIBS_PATH, cname+cfullver) # get mpi name and version install_path = self.add_mpi_path(software_info, install_path) install_path = os.path.join(install_path, f'{sname}/{sversion}') @@ -269,8 +294,7 @@ setenv {sname.upper().replace('-','_')}_PATH {install_path} sversion = software_info['sversion'] stype = software_info['type'] cname = env_info['cname'] - cmversion = env_info['cmversion'] - software_str = sname + self.get_main_version(sversion) + cfullversion = env_info[self.FULL_VERSION] module_file_content = self.get_module_file_content(install_path, sname, sversion) if not self.is_installed(install_path): return @@ -279,24 +303,28 @@ setenv {sname.upper().replace('-','_')}_PATH {install_path} print('module file did not generated because no file generated under install path') return if stype == SType.MPI: - compiler_str = cname + cmversion - module_path = os.path.join(self.MODULE_DEPS_PATH, compiler_str ,software_str) + compiler_str = cname + cfullversion + software_str = sname + sversion + module_path = os.path.join(self.MODULE_DEPS_PATH, compiler_str ,sname) attach_module_path = os.path.join(self.MODULE_DEPS_PATH, compiler_str+'-'+software_str) self.tool.mkdirs(attach_module_path) module_file_content += f"\nprepend-path MODULEPATH {attach_module_path}" + print(f'attach module file {attach_module_path} successfully generated.') else: if stype == SType.COMPILER: - module_path = os.path.join(self.MODULE_FILES, software_str) + software_str = sname + sversion + module_path = os.path.join(self.MODULE_FILES, sname) attach_module_path = os.path.join(self.MODULE_DEPS_PATH, software_str) self.tool.mkdirs(attach_module_path) module_file_content += f"\nprepend-path MODULEPATH {attach_module_path}" + print(f'attach module file {attach_module_path} successfully generated.') elif stype == SType.UTIL: module_path = os.path.join(self.MODULE_FILES, sname) else: - compiler_str = cname + cmversion + compiler_str = cname + cfullversion if software_info['is_use_mpi']: mpi_info = self.get_mpi_info() - mpi_str = mpi_info['name'] + self.get_main_version(mpi_info['version']) + mpi_str = mpi_info['name'] + mpi_info[self.FULL_VERSION] module_path = os.path.join(self.MODULE_DEPS_PATH, f"{compiler_str}-{mpi_str}" ,sname) else: module_path = os.path.join(self.MODULE_DEPS_PATH, compiler_str, sname) @@ -347,11 +375,12 @@ chmod +x {install_script} env_info = self.get_compiler_info(compilers, compiler_mpi_info) if stype == SType.LIB or stype == SType.MPI: cmversion = env_info['cmversion'] + cfullver = env_info[self.FULL_VERSION] if cmversion == None: print(f"The specified {software_info['use_compiler']} Compiler not found!") return False else: - print(f"Use Compiler: {env_info['cname']} {cmversion}") + print(f"Use Compiler: {env_info['cname']} {cfullver}") # get install path install_path = self.get_install_path(software_info, env_info) diff --git a/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config b/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config index 75b2494..a3280f1 100644 --- a/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config +++ b/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config @@ -9,10 +9,10 @@ set -x set -e module use ${JARVIS_ROOT}/software/modulefiles module purge -./jarvis -install bisheng2/2.1.0 com -module load bisheng2/2.1.0 +./jarvis -install bisheng/2.1.0 com +module load bisheng/2.1.0 ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hdf5/1.10.1 clang+mpi module load hdf5/1.10.1 @@ -31,8 +31,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/CMAQ-CMAQv5.3.1_19Dec2019.tar.gz [ENV] module use ${JARVIS_ROOT}/software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load hdf5/1.10.1 module load netcdf/4.7.0 module load optimized-routines/20.02 @@ -55,11 +55,11 @@ sed -i "138c\ case clang:" config_cmaq.csh sed -i "140c\ setenv IOAPI_MOD_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh sed -i "141c\ setenv IOAPI_INCL_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/ioapi/" config_cmaq.csh sed -i "142c\ setenv IOAPI_LIB_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh -sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/lib/" config_cmaq.csh -sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/include/" config_cmaq.csh -sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1-bisheng2/1.1.1/" config_cmaq.csh -sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh -sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/" config_cmaq.csh +sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/include/" config_cmaq.csh +sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1-bisheng/1.1.1/" config_cmaq.csh +sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh sed -i "151c\ setenv myFC mpifort" config_cmaq.csh sed -i "152c\ setenv myCC mpicc" config_cmaq.csh sed -i '153c\ setenv myFSTD "-O3 -funroll-loops -finit-character=32 -Wtabs -Wsurprising"' config_cmaq.csh diff --git a/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config b/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config index 716e825..d1626da 100644 --- a/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config +++ b/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config @@ -10,7 +10,7 @@ module purge ./jarvis -install kgcc9/9.3.1 com module load kgcc9/9.3.1 ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hdf5/1.10.1 gcc+mpi module load hdf5/1.10.1 @@ -30,7 +30,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/CMAQ-CMAQv5.3.1_19Dec2019.tar.gz module use ${JARVIS_ROOT}/software/modulefiles module purge module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load hdf5/1.10.1 module load netcdf/4.7.0 module load optimized-routines/20.02 @@ -53,11 +53,11 @@ sed -i "138c\ case kgcc:" config_cmaq.csh sed -i "140c\ setenv IOAPI_MOD_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh sed -i "141c\ setenv IOAPI_INCL_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/ioapi/" config_cmaq.csh sed -i "142c\ setenv IOAPI_LIB_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh -sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/lib/" config_cmaq.csh -sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/include/" config_cmaq.csh +sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/" config_cmaq.csh +sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/include/" config_cmaq.csh sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1-kgcc9/1.1.1/" config_cmaq.csh -sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh -sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi1/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh sed -i "151c\ setenv myFC mpifort" config_cmaq.csh sed -i "152c\ setenv myCC mpicc" config_cmaq.csh sed -i '158c\ setenv myLINK_FLAG "-fopenmp"' config_cmaq.csh diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config index ad37572..dfe0de4 100644 --- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config @@ -12,7 +12,7 @@ module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang @@ -28,7 +28,7 @@ export CC=clang CXX=clang++ FC=flang module load openblas/0.3.18 module load gsl/2.6 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load gmp/6.2.0 module load boost/1.72.0 @@ -46,8 +46,8 @@ tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load gsl/2.6 [APP] @@ -59,7 +59,7 @@ case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/ [BUILD] cd ./arch cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp ./ -sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-arm-clang.psmp +sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.11%g" Linux-arm-clang.psmp sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-arm-clang.psmp cd .. diff --git a/templates/CP2K/8.2/data.CP2K.arm.cpu.config b/templates/CP2K/8.2/data.CP2K.arm.cpu.config index df7e73a..f172cd8 100644 --- a/templates/CP2K/8.2/data.CP2K.arm.cpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm.cpu.config @@ -9,7 +9,7 @@ dbcsr/2.0.1 https://github.com/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.t module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang @@ -24,7 +24,7 @@ export CC=clang CXX=clang++ FC=flang #./jarvis -install fftw/3.3.8 clang module load openblas/0.3.18 module load gsl/2.6 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load gmp/6.2.0 module load boost/1.72.0 @@ -41,8 +41,8 @@ tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-8.2.0/exts/ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load gsl/2.6 [APP] @@ -54,7 +54,7 @@ case_dir = ${JARVIS_ROOT}/cp2k-8.2.0/benchmarks/QS/ [BUILD] cd ./arch cp ${JARVIS_ROOT}/templates/CP2K/8.2/Linux-arm-clang.psmp ./ -sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-arm-clang.psmp +sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.11%g" Linux-arm-clang.psmp sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-arm-clang.psmp cd .. make -j ARCH=Linux-arm-clang.psmp VERSION=psmp diff --git a/templates/IPM/2.0.6/data.IPM.arm.cpu.config b/templates/IPM/2.0.6/data.IPM.arm.cpu.config index 07cb4fc..f8acf32 100644 --- a/templates/IPM/2.0.6/data.IPM.arm.cpu.config +++ b/templates/IPM/2.0.6/data.IPM.arm.cpu.config @@ -4,17 +4,17 @@ [DEPENDENCY] module use ${JARVIS_ROOT}/software/modulefiles module purge -./jarvis -install bisheng2/2.1.0 com -module load bisheng2/2.1.0 +./jarvis -install bisheng/2.1.0 com +module load bisheng/2.1.0 ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [ENV] module use ${JARVIS_ROOT}/software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 [APP] app_name = IPM diff --git a/templates/ImageMagick/7.1.0/data.ImageMagick.arm.cpu.config b/templates/ImageMagick/7.1.0/data.ImageMagick.arm.cpu.config index cfa3e56..5f21c47 100644 --- a/templates/ImageMagick/7.1.0/data.ImageMagick.arm.cpu.config +++ b/templates/ImageMagick/7.1.0/data.ImageMagick.arm.cpu.config @@ -6,12 +6,12 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config b/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config index 404f28f..0549d97 100644 --- a/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config +++ b/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config @@ -7,7 +7,7 @@ module purge ./jarvis -install kgcc9/9.3.1 com module load kgcc9/9.3.1 ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort @@ -15,7 +15,7 @@ export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort module use ./software/modulefiles module purge module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [APP] diff --git a/templates/R/3.6.3/data.R.arm.bisheng.config b/templates/R/3.6.3/data.R.arm.bisheng.config index 10cceed..04d2ed5 100644 --- a/templates/R/3.6.3/data.R.arm.bisheng.config +++ b/templates/R/3.6.3/data.R.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/SPECFEM3D_GLOBE/7.0.0/data.SPECFEM3D_GLOBE.arm.cpu.config b/templates/SPECFEM3D_GLOBE/7.0.0/data.SPECFEM3D_GLOBE.arm.cpu.config index 01ecd48..2cd87d5 100644 --- a/templates/SPECFEM3D_GLOBE/7.0.0/data.SPECFEM3D_GLOBE.arm.cpu.config +++ b/templates/SPECFEM3D_GLOBE/7.0.0/data.SPECFEM3D_GLOBE.arm.cpu.config @@ -8,22 +8,22 @@ SPECFEM3D_GLOBE/7.0.0 https://github.com/geodynamics/specfem3d_globe/archive/v7. module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang [APP] app_name = SPECFEM3D_GLOBE build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/SPECFEM3D_GLOBE/7.0.0 +binary_dir = ./software/apps/bisheng/SPECFEM3D_GLOBE/7.0.0 case_dir = [BUILD] diff --git a/templates/SU2/7.0.4/data.SU2.arm.cpu.config b/templates/SU2/7.0.4/data.SU2.arm.cpu.config index 85f0414..027b975 100644 --- a/templates/SU2/7.0.4/data.SU2.arm.cpu.config +++ b/templates/SU2/7.0.4/data.SU2.arm.cpu.config @@ -8,22 +8,22 @@ SU2/7.0.4 https://github.com/su2code/SU2/archive/v7.0.4.tar.gz SU2-7.0.4.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang [APP] app_name = SU2 build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/SU2/7.0.4 +binary_dir = ./software/apps/bisheng/SU2/7.0.4 case_dir = [BUILD] @@ -33,7 +33,7 @@ cd SU2-7.0.4 ./bootstrap mkdir build cd build -../configure --prefix=${JARVIS_ROOT}/software/apps/bisheng2/SU2/7.0.4 CXXFLAGS="-O3 -std=c++11 -march=armv8.2-a -mtune=tsv110" --enable-mpi --with-cc=mpicc --with-cxx=mpicxx +../configure --prefix=${JARVIS_ROOT}/software/apps/bisheng/SU2/7.0.4 CXXFLAGS="-O3 -std=c++11 -march=armv8.2-a -mtune=tsv110" --enable-mpi --with-cc=mpicc --with-cxx=mpicxx make -j make install diff --git a/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config index c12aa77..afda0ee 100644 --- a/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config +++ b/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config @@ -13,10 +13,10 @@ abinit_package https://github.com/abinit/abinit/files/3586400/0001-Patching-m_po module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install package/hdf5/1.10.1 clang+mpi ./jarvis -install package/pnetcdf/1.11.2 clang+mpi @@ -28,8 +28,8 @@ export CC=mpicc CXX=mpicxx FC=mpifort module use ./software/modulefiles module purge #module load kgcc9/9.3.1 -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load hdf5/1.10.1 module load pnetcdf/1.11.2 module load netcdf/4.7.0 @@ -39,19 +39,19 @@ export CC=mpicc CXX=mpicxx FC=mpifort [APP] app_name = abinit build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit -case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit +binary_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit +case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit [BUILD] set -x set -e -#mkdir -p $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit -#rm -rf $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit/* -#cd $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit +#mkdir -p $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit +#rm -rf $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit/* +#cd $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit cd ${JARVIS_TMP} -#ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9/hmpi1/abinit/" +#ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9/hmpi/abinit/" MPI_HOME=`which mpicc` MPI_HOME=${MPI_HOME%/*/*} diff --git a/templates/abinit/8.10.3/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/data.abinit.arm.gpu.config index 9af5025..4504872 100644 --- a/templates/abinit/8.10.3/data.abinit.arm.gpu.config +++ b/templates/abinit/8.10.3/data.abinit.arm.gpu.config @@ -16,7 +16,7 @@ module purge module load kgcc9/9.3.1 export CC=gcc CXX=g++ FC=gfortran ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install package/hdf5/1.10.1 gcc+mpi ./jarvis -install package/pnetcdf/1.11.2 gcc+mpi @@ -28,8 +28,8 @@ export CC=mpicc CXX=mpicxx FC=mpifort module use ./software/modulefiles module purge module load kgcc9/9.3.1 -#module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +#module load bisheng/2.1.0 +module load hmpi/1.1.1 module load hdf5/1.10.1 module load pnetcdf/1.11.2 module load netcdf/4.7.0 @@ -39,19 +39,19 @@ export CC=mpicc CXX=mpicxx FC=mpifort [APP] app_name = abinit build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit -case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit +binary_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit +case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit [BUILD] set -x set -e -#mkdir -p $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit -#rm -rf $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit/* -#cd $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit +#mkdir -p $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit +#rm -rf $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit/* +#cd $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit cd ${JARVIS_TMP} -ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9/hmpi1/abinit/" +ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9/hmpi/abinit/" MPI_HOME=`which mpicc` MPI_HOME=${MPI_HOME%/*/*} diff --git a/templates/agcm/4.0/agcm.arm.cpu.config b/templates/agcm/4.0/agcm.arm.cpu.config index 0456449..78b92c3 100644 --- a/templates/agcm/4.0/agcm.arm.cpu.config +++ b/templates/agcm/4.0/agcm.arm.cpu.config @@ -10,12 +10,12 @@ set -e ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -bench mpi export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install fftw/3.3.10 bisheng+mpi @@ -27,16 +27,16 @@ tar -xzvf ${JARVIS_DOWNLOAD}/agcm.tar.gz [ENV] module purge module use ./software/modulefiles/ -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load fftw/3.3.10 module load hdf5-clang/1.12.0 module load pnetcdf/1.12.1 module load netcdf/4.7.4 -export NETCDF_DIR=${JARVIS_LIBS}/bisheng2/hmpi1/netcdf/4.7.4 -export MPI_DIR=${JARVIS_MPI}/hmpi1-bisheng2/1.1.1 -export PNETCDF_DIR=${JARVIS_LIBS}/bisheng2/hmpi1/pnetcdf/1.12.1 -export FFTW_DIR=${JARVIS_LIBS}/bisheng2/hmpi1/fftw/3.3.10 +export NETCDF_DIR=${JARVIS_LIBS}/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.4 +export MPI_DIR=${JARVIS_MPI}/hmpi1-bisheng/1.1.1 +export PNETCDF_DIR=${JARVIS_LIBS}/bisheng2.1.0/hmpi1.1.1/pnetcdf/1.12.1 +export FFTW_DIR=${JARVIS_LIBS}/bisheng2.1.0/hmpi1.1.1/fftw/3.3.10 export USER_CC=mpicc export USER_FC=mpifort diff --git a/templates/amber/20/bisheng/data.amber.arm.gpu.config b/templates/amber/20/bisheng/data.amber.arm.gpu.config index f345e29..66dd825 100644 --- a/templates/amber/20/bisheng/data.amber.arm.gpu.config +++ b/templates/amber/20/bisheng/data.amber.arm.gpu.config @@ -7,22 +7,22 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort [APP] app_name = Amber build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/amber20 -case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/amber20/AmberTools/benchmarks/nab +binary_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/amber20 +case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/amber20/AmberTools/benchmarks/nab [BUILD] #yum install cmake* flex* bison* boost* python2-pip -y @@ -48,7 +48,7 @@ sed -i "27a call cpu_time(tnow)" AmberTools/src/sebomd/se_etimer.F mpi_path=`which mpicc` mpi_path=${mpi_path%/*/*} -content='CFLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wl,-z,muldefs -fuse-ld=lld" CXXFLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wno-c++11-narrowing -Wl,-z,muldefs -fuse-ld=lld" FCFLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -I'${mpi_path}'/include -L'${mpi_path}'/lib -fuse-ld=lld" cmake $AMBER_PREFIX/amber20_src -DCMAKE_INSTALL_PREFIX='$JARVIS_ROOT'/software/apps/bisheng2/hmpi1/amber20 -DCOMPILER=CLANG -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE -DDOWNLOAD_MINICONDA=FALSE -DMINICONDA_USE_PY3=FLASE -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_C_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_CXX_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wno-c++11-narrowing -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_Fortran_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -I'${mpi_path}'/include -L'${mpi_path}'/lib -fuse-ld=lld" 2>&1 | tee cmake.log' +content='CFLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wl,-z,muldefs -fuse-ld=lld" CXXFLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wno-c++11-narrowing -Wl,-z,muldefs -fuse-ld=lld" FCFLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -I'${mpi_path}'/include -L'${mpi_path}'/lib -fuse-ld=lld" cmake $AMBER_PREFIX/amber20_src -DCMAKE_INSTALL_PREFIX='$JARVIS_ROOT'/software/apps/bisheng2.1.0/hmpi1.1.1/amber20 -DCOMPILER=CLANG -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE -DDOWNLOAD_MINICONDA=FALSE -DMINICONDA_USE_PY3=FLASE -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_C_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_CXX_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -Wno-c++11-narrowing -Wl,-z,muldefs -fuse-ld=lld" -DCMAKE_Fortran_FLAGS="-O3 -mllvm -force-customized-pipeline -march=armv8.2-a -mcpu=tsv110 -I'${mpi_path}'/include -L'${mpi_path}'/lib -fuse-ld=lld" 2>&1 | tee cmake.log' sed -i "39,44d" build/run_cmake sed -i "39a $content" build/run_cmake diff --git a/templates/automake/1.16.5/data.automake.arm.bisheng.config b/templates/automake/1.16.5/data.automake.arm.bisheng.config index df7356c..b3f4604 100644 --- a/templates/automake/1.16.5/data.automake.arm.bisheng.config +++ b/templates/automake/1.16.5/data.automake.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC='which clang' CXX='which clang++' FC='which flang' [APP] diff --git a/templates/bedtools/2.28.0/data.bedtools.arm.cpu.config b/templates/bedtools/2.28.0/data.bedtools.arm.cpu.config index 60c12ff..8b55d6a 100644 --- a/templates/bedtools/2.28.0/data.bedtools.arm.cpu.config +++ b/templates/bedtools/2.28.0/data.bedtools.arm.cpu.config @@ -6,16 +6,16 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/blas/3.10.0/data.blas.arm.bisheng.config b/templates/blas/3.10.0/data.blas.arm.bisheng.config index fb426cc..a1337a9 100644 --- a/templates/blas/3.10.0/data.blas.arm.bisheng.config +++ b/templates/blas/3.10.0/data.blas.arm.bisheng.config @@ -8,7 +8,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/blast/2.13.0/data.blast.arm.cpu.config b/templates/blast/2.13.0/data.blast.arm.cpu.config index 671bb20..a325632 100644 --- a/templates/blast/2.13.0/data.blast.arm.cpu.config +++ b/templates/blast/2.13.0/data.blast.arm.cpu.config @@ -9,22 +9,22 @@ LMDB/0.9.24 https://github.com/LMDB/lmdb/archive/refs/tags/LMDB_0.9.24.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang [APP] app_name = blast build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/blast/2.13.0 +binary_dir = ./software/apps/bisheng2.1.0/blast/2.13.0 case_dir = [BUILD] diff --git a/templates/boost/1.72.0/data.boost.arm.cpu.config b/templates/boost/1.72.0/data.boost.arm.cpu.config index 8974380..9db9d71 100644 --- a/templates/boost/1.72.0/data.boost.arm.cpu.config +++ b/templates/boost/1.72.0/data.boost.arm.cpu.config @@ -7,7 +7,7 @@ [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/bowtie2/2.4.5/data.bowtie2.arm.cpu.config b/templates/bowtie2/2.4.5/data.bowtie2.arm.cpu.config index 716384f..47dc4c6 100644 --- a/templates/bowtie2/2.4.5/data.bowtie2.arm.cpu.config +++ b/templates/bowtie2/2.4.5/data.bowtie2.arm.cpu.config @@ -10,7 +10,7 @@ set -x ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 cd ${JARVIS_TMP} tar -xvf ${JARVIS_DOWNLOAD}/v2.4.5.tar.gz -C ${JARVIS_TMP} cd ${JARVIS_TMP}/bowtie2-2.4.5 @@ -21,7 +21,7 @@ cp -r simde-0.7.2/simde ./third_party [ENV] module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` @@ -35,8 +35,8 @@ case_dir = ${JARVIS_TMP}/bowtie2-2.4.5 [BUILD] make -j make static-libs -j && make STATIC_BUILD=1 -j -mkdir -p ${JARVIS_LIBS}/bisheng2/bowtie2/2.4.5/bin -cp bowtie2* ${JARVIS_LIBS}/bisheng2/bowtie2/2.4.5/bin +mkdir -p ${JARVIS_LIBS}/bisheng2.1.0/bowtie2/2.4.5/bin +cp bowtie2* ${JARVIS_LIBS}/bisheng2.1.0/bowtie2/2.4.5/bin [RUN] run = make random-test diff --git a/templates/bwa/0.7.17/data.bwa.arm.cpu.config b/templates/bwa/0.7.17/data.bwa.arm.cpu.config index b86b71b..f3ba2ce 100644 --- a/templates/bwa/0.7.17/data.bwa.arm.cpu.config +++ b/templates/bwa/0.7.17/data.bwa.arm.cpu.config @@ -13,7 +13,7 @@ module purge [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] @@ -37,8 +37,8 @@ sed -i "14s%$%-I${bisheng_includedir}%g" Makefile sed -i "29s///g" ksw.c sed -i "33s%^%//%g" rle.h make -mkdir -p $JARVIS_ROOT/software/apps/bisheng2/bwa/0.7.17 -cp -r ../bwa-0.7.17/* $JARVIS_ROOT/software/apps/bisheng2/bwa/0.7.17 +mkdir -p $JARVIS_ROOT/software/apps/bisheng/bwa/0.7.17 +cp -r ../bwa-0.7.17/* $JARVIS_ROOT/software/apps/bisheng/bwa/0.7.17 rm -rf ${bisheng_includedir}/SSE2NEON.h [RUN] diff --git a/templates/calculix/2.19.0/data.calculix.arm.cpu.config b/templates/calculix/2.19.0/data.calculix.arm.cpu.config index ba40f2e..f6922fb 100644 --- a/templates/calculix/2.19.0/data.calculix.arm.cpu.config +++ b/templates/calculix/2.19.0/data.calculix.arm.cpu.config @@ -9,10 +9,10 @@ ccx/2.19 http://www.dhondt.de/ccx_2.19.src.tar.bz2 module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install spooles/2.2/clang clang ./jarvis -install arpack/96/clang clang ./jarvis -install yaml-cpp/0.6.2 clang @@ -25,19 +25,19 @@ tar xvf ${JARVIS_DOWNLOAD}/calculix-adapter-master.tar.gz [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang module load yaml-cpp/0.6.2 module load precice/2.3.0 -export Eigen3_ROOT=${JARVIS_ROOT}/software/libs/bisheng2/eigen3/3.4.0 -export PKG_CONFIG_PATH=${JARVIS_ROOT}/software/libs/bisheng2/precice/2.3.0/lib64/pkgconfig:$PKG_CONFIG_PATH -export CPATH=${JARVIS_ROOT}/software/libs/bisheng2/precice/2.3.0/include:$CPATH +export Eigen3_ROOT=${JARVIS_ROOT}/software/libs/bisheng2.1.0/eigen3/3.4.0 +export PKG_CONFIG_PATH=${JARVIS_ROOT}/software/libs/bisheng2.1.0/precice/2.3.0/lib64/pkgconfig:$PKG_CONFIG_PATH +export CPATH=${JARVIS_ROOT}/software/libs/bisheng2.1.0/precice/2.3.0/include:$CPATH [APP] app_name = calculix build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/calculix/2.19.0 +binary_dir = ./software/apps/bisheng/calculix/2.19.0 case_dir = [BUILD] diff --git a/templates/ctffind/4.1.14/data.ctffind.arm.cpu.config b/templates/ctffind/4.1.14/data.ctffind.arm.cpu.config index 1eda15c..533dfc0 100644 --- a/templates/ctffind/4.1.14/data.ctffind.arm.cpu.config +++ b/templates/ctffind/4.1.14/data.ctffind.arm.cpu.config @@ -9,7 +9,7 @@ ctffind/4.1.14 https://grigoriefflab.umassmed.edu/system/tdf?path=ctffind-4.1.14 module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install wxWidgets/3.0.5 clang @@ -17,7 +17,7 @@ export CC=clang CXX=clang++ FC=flang [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 module add wxWidgets/3.0.5 export CC=clang CXX=clang++ FC=flang diff --git a/templates/curl/7.82.0/data.curl.arm.cpu.config b/templates/curl/7.82.0/data.curl.arm.cpu.config index c8df187..93069c4 100644 --- a/templates/curl/7.82.0/data.curl.arm.cpu.config +++ b/templates/curl/7.82.0/data.curl.arm.cpu.config @@ -6,13 +6,13 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/duns/2.7.1/data.duns.arm.cpu.config b/templates/duns/2.7.1/data.duns.arm.cpu.config index b2cc73d..0b8ad56 100644 --- a/templates/duns/2.7.1/data.duns.arm.cpu.config +++ b/templates/duns/2.7.1/data.duns.arm.cpu.config @@ -15,7 +15,7 @@ tar -xjf ${JARVIS_DOWNLOAD}/duns-2.7.1-test.tar.bz2 -C ${JARVIS_TMP} [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export DUNSARCH=linux export DUNSPATH27=${JARVIS_TMP}/duns-2.7.1 export PATH=$DUNSPATH27/util:$PATH @@ -42,8 +42,8 @@ cd lib; make && make install cd ..; dunssource 3d all cd duns-3d-all make -mkdir -p ${JARVIS_LIBS}/bisheng2/duns/2.7.1/bin -cp duns.e dunsplot.e ${JARVIS_LIBS}/bisheng2/duns/2.7.1/bin +mkdir -p ${JARVIS_LIBS}/bisheng2.1.0/duns/2.7.1/bin +cp duns.e dunsplot.e ${JARVIS_LIBS}/bisheng2.1.0/duns/2.7.1/bin [RUN] run = ./testscript run diff --git a/templates/duns/2.7.1/data.duns.x86.cpu.config b/templates/duns/2.7.1/data.duns.x86.cpu.config index 9f7ac24..ff94e49 100644 --- a/templates/duns/2.7.1/data.duns.x86.cpu.config +++ b/templates/duns/2.7.1/data.duns.x86.cpu.config @@ -37,8 +37,8 @@ cd duns-3d-all line=`expr $(grep -n -m 1 "^c .*" assemble.f |awk -F: '{print $1}') - 1` sed -i "1,${line}d" *.f *.c include/* make -j -mkdir -p ${JARVIS_LIBS}/bisheng2/duns/2.7.1/bin -cp duns.e dunsplot.e ${JARVIS_LIBS}/bisheng2/duns/2.7.1/bin +mkdir -p ${JARVIS_LIBS}/bisheng2.1.0/duns/2.7.1/bin +cp duns.e dunsplot.e ${JARVIS_LIBS}/bisheng2.1.0/duns/2.7.1/bin [RUN] run = sed -i "/cd duns.*/a\ sed -i '1,42d' *.f include/*" testscript && ./testscript run diff --git a/templates/elmer/8.4/data.elmer.amd.cpu.config b/templates/elmer/8.4/data.elmer.amd.cpu.config index af0651a..e9df736 100644 --- a/templates/elmer/8.4/data.elmer.amd.cpu.config +++ b/templates/elmer/8.4/data.elmer.amd.cpu.config @@ -18,7 +18,7 @@ export FC=`which gfortran` ./jarvis -install hmpi/1.1.1 gcc ./jarvis -install openblas/0.3.6 gcc ./jarvis -install cmake/3.23.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 rm -rf ${JARVIS_TMP}/elmerfem-scc20 tar -xvf ${JARVIS_DOWNLOAD}/elmerfem-scc20.tar.gz -C ${JARVIS_TMP} rm -rf ${JARVIS_TMP}/elmerfem-scc20/tutorials_files @@ -28,7 +28,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/ElmerTutorialsFiles_nonGUI.tar.gz -C ${JARVIS_TMP}/e module use ./software/modulefiles module purge module load gcc9/9.3.0 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load cmake/3.23.1 module load openblas/0.3.6 export CC=gcc CXX=g++ FC=gfortran diff --git a/templates/elmer/8.4/data.elmer.arm.cpu.config b/templates/elmer/8.4/data.elmer.arm.cpu.config index a18e7c4..eec1c0a 100644 --- a/templates/elmer/8.4/data.elmer.arm.cpu.config +++ b/templates/elmer/8.4/data.elmer.arm.cpu.config @@ -11,12 +11,12 @@ set -x module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang ./jarvis -install openblas/0.3.6 clang ./jarvis -install cmake/3.23.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 rm -rf ${JARVIS_TMP}/elmerfem-scc20 tar -xvf ${JARVIS_DOWNLOAD}/elmerfem-scc20.tar.gz -C ${JARVIS_TMP} rm -rf ${JARVIS_TMP}/elmerfem-scc20/tutorials_files @@ -25,8 +25,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/ElmerTutorialsFiles_nonGUI.tar.gz -C ${JARVIS_TMP}/e [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load cmake/3.23.1 module load openblas/0.3.6 export CC=mpicc CXX=mpicxx FC=mpifort diff --git a/templates/fftw/3.3.8/data.fftw.arm.cpu.config b/templates/fftw/3.3.8/data.fftw.arm.cpu.config index 4a14e43..d374be1 100644 --- a/templates/fftw/3.3.8/data.fftw.arm.cpu.config +++ b/templates/fftw/3.3.8/data.fftw.arm.cpu.config @@ -6,16 +6,16 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort [APP] diff --git a/templates/fvcom/4.1/data.fvcom.arm.gpu.config b/templates/fvcom/4.1/data.fvcom.arm.gpu.config index f061e6f..0abb2a8 100644 --- a/templates/fvcom/4.1/data.fvcom.arm.gpu.config +++ b/templates/fvcom/4.1/data.fvcom.arm.gpu.config @@ -9,7 +9,7 @@ metis_patch/4.0 https://www.math-linux.com/IMG/patch/metis-4.0.patch module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang export CC=mpicc CXX=mpicxx FC=mpifort @@ -20,8 +20,8 @@ export CC=mpicc CXX=mpicxx FC=mpifort [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load hdf5/1.10.1 module load pnetcdf/1.11.2 module load netcdf/4.7.0 @@ -30,16 +30,16 @@ export CC=mpicc CXX=mpicxx FC=mpifort [APP] app_name = fvcom build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/fvcom -case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/fvcom +binary_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/fvcom +case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/fvcom [BUILD] set -x set -e -mkdir -p $JARVIS_ROOT/software/apps/bisheng2/hmpi1/fvcom -rm -rf $JARVIS_ROOT/software/apps/bisheng2/hmpi1/fvcom/* -cd $JARVIS_ROOT/software/apps/bisheng2/hmpi1/fvcom +mkdir -p $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/fvcom +rm -rf $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/fvcom/* +cd $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/fvcom tar -xvf ${JARVIS_DOWNLOAD}/fvcom-4.1.tar.gz cp ${JARVIS_DOWNLOAD}/metis-4.0.patch FVCOM4.1/METIS_source/ diff --git a/templates/gatk/4.0.0.0/data.gatk.arm.cpu.config b/templates/gatk/4.0.0.0/data.gatk.arm.cpu.config index 162e9bf..888651b 100644 --- a/templates/gatk/4.0.0.0/data.gatk.arm.cpu.config +++ b/templates/gatk/4.0.0.0/data.gatk.arm.cpu.config @@ -9,7 +9,7 @@ gtak/4.0.0 https://github.com/broadinstitute/gatk/releases/download/4.0.0.0/gatk [ENV] module purge #module use ${JARVIS_ROOT}/software/modulefiles -#module add bisheng2/2.1.0 +#module add bisheng/2.1.0 #export CC=clang CXX=clang++ FC=flang [APP] @@ -19,8 +19,8 @@ binary_dir = case_dir = [BUILD] -mkdir -p $JARVIS_ROOT/software/apps/bisheng2/gatk/4.0.0.0 -unzip ${JARVIS_DOWNLOAD}/gatk-4.0.0.0.zip -d $JARVIS_ROOT/software/apps/bisheng2/gatk/4.0.0.0 +mkdir -p $JARVIS_ROOT/software/apps/bisheng/gatk/4.0.0.0 +unzip ${JARVIS_DOWNLOAD}/gatk-4.0.0.0.zip -d $JARVIS_ROOT/software/apps/bisheng/gatk/4.0.0.0 [RUN] run = diff --git a/templates/git/2.35.1/data.git.arm.bisheng.config b/templates/git/2.35.1/data.git.arm.bisheng.config index 986ded6..e3e652d 100644 --- a/templates/git/2.35.1/data.git.arm.bisheng.config +++ b/templates/git/2.35.1/data.git.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/grads/2.0.a4/data.grads.arm.cpu.config b/templates/grads/2.0.a4/data.grads.arm.cpu.config index ad86d93..79c29b1 100644 --- a/templates/grads/2.0.a4/data.grads.arm.cpu.config +++ b/templates/grads/2.0.a4/data.grads.arm.cpu.config @@ -9,12 +9,12 @@ grads/2.0.a4 https://sourceforge.net/projects/opengrads/files/grads2/2.0.a4-1/gr module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/grapes/3.0.2/grapes.arm.cpu.bisheng.hmpi.config b/templates/grapes/3.0.2/grapes.arm.cpu.bisheng.hmpi.config index b3f7ae4..f317f48 100644 --- a/templates/grapes/3.0.2/grapes.arm.cpu.bisheng.hmpi.config +++ b/templates/grapes/3.0.2/grapes.arm.cpu.bisheng.hmpi.config @@ -5,9 +5,9 @@ module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 -module load bisheng2/2.1.0 +module load bisheng/2.1.0 ./jarvis -install hmpi/1.1.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hdf5/1.10.1 clang+mpi ./jarvis -install pnetcdf/1.11.2 clang+mpi @@ -17,10 +17,10 @@ tar -zxvf $JARVIS_DOWNLOAD/trams_v3.02.tar.gz [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load netcdf/4.7.0 -export NETCDF=$JARVIS_ROOT/software/libs/bisheng2/hmpi1/netcdf/4.7.0 +export NETCDF=$JARVIS_ROOT/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0 [APP] app_name = Grapes diff --git a/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config b/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config index ddd6931..c2287d2 100644 --- a/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config +++ b/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config @@ -8,18 +8,18 @@ grib_api/1.21.0 https://github.com/weathersource/grib_api/archive/refs/tags/v1.2 module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install pnetcdf/1.11.2 clang+mpi ./jarvis -install netcdf/4.7.0 clang+mpi [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 -module add hmpi1/1.1.1 +module add bisheng/2.1.0 +module add hmpi/1.1.1 module add netcdf/4.7.0 pnetcdf/1.11.2 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort diff --git a/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config b/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config index 5b35438..96ea9ab 100644 --- a/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config +++ b/templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config @@ -8,28 +8,28 @@ gromacs/2019.3 http://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang ./jarvis -install openblas/0.3.18 clang ./jarvis -install cmake/3.23.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install fftw/3.3.8 clang+mpi [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load fftw/3.3.8 cmake/3.23.1 openblas/0.3.18 export CC=mpicc CXX=mpicxx FC=mpifort [APP] app_name = gromacs build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/gromacs -case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/gromacs +binary_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs +case_dir = $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs [BUILD] cd ${JARVIS_TMP} @@ -39,12 +39,12 @@ cd gromacs-2019.3 mkdir build cd build -openblas_path=$JARVIS_LIBS/bisheng2/openblas/0.3.18 -fftw_path=$JARVIS_LIBS/bisheng2/hmpi1/fftw/3.3.8 +openblas_path=$JARVIS_LIBS/bisheng/openblas/0.3.18 +fftw_path=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8 FLAGS="-mcpu=tsv110"; CFLAGS=$FLAGS CXXFLAGS=$FLAGS LDFLAGS="-lflang -fuse-ld=lld" CC=mpicc CXX=mpicxx \ cmake \ --DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng2/hmpi1/gromacs \ +-DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/gromacs \ -DBUILD_SHARED_LIBS=on \ -DBUILD_TESTING=on \ -DREGRESSIONTEST_DOWNLOAD=off \ diff --git a/templates/gsl/2.6/data.gsl.arm.cpu.config b/templates/gsl/2.6/data.gsl.arm.cpu.config index 5bc5e3c..c53229e 100644 --- a/templates/gsl/2.6/data.gsl.arm.cpu.config +++ b/templates/gsl/2.6/data.gsl.arm.cpu.config @@ -6,13 +6,13 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config b/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config index 4408e90..6c15a8d 100644 --- a/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config +++ b/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config @@ -8,15 +8,15 @@ hdf5/1.10.1 https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.1 module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 -module load hmpi1/1.1.1 +module add bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/htslib/1.15/data.htslib.arm.bisheng.config b/templates/htslib/1.15/data.htslib.arm.bisheng.config index 8f652df..bbd60b8 100644 --- a/templates/htslib/1.15/data.htslib.arm.bisheng.config +++ b/templates/htslib/1.15/data.htslib.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/ioapi/3.2/data.ioapi.arm_kgcc.cpu.config b/templates/ioapi/3.2/data.ioapi.arm_kgcc.cpu.config index dd6eca6..97b771a 100644 --- a/templates/ioapi/3.2/data.ioapi.arm_kgcc.cpu.config +++ b/templates/ioapi/3.2/data.ioapi.arm_kgcc.cpu.config @@ -7,7 +7,7 @@ module purge ./jarvis -install kgcc9/9.3.1 com module load kgcc9/9.3.1 ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort @@ -15,7 +15,7 @@ export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort module use ./software/modulefiles module purge module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [APP] diff --git a/templates/ioapi/3.2/data.ioapi_clang.arm.cpu.config b/templates/ioapi/3.2/data.ioapi_clang.arm.cpu.config index 84a6867..3ee6871 100644 --- a/templates/ioapi/3.2/data.ioapi_clang.arm.cpu.config +++ b/templates/ioapi/3.2/data.ioapi_clang.arm.cpu.config @@ -6,17 +6,17 @@ module use ${JARVIS_ROOT}/software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com export CC=clang CXX=clang++ FC=flang -module load bisheng2/2.1.0 +module load bisheng/2.1.0 ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [ENV] module use ${JARVIS_ROOT}/software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 [APP] diff --git a/templates/jasper/1.900.2/data.jasper.arm.cpu.config b/templates/jasper/1.900.2/data.jasper.arm.cpu.config index 9883e15..24db2c3 100644 --- a/templates/jasper/1.900.2/data.jasper.arm.cpu.config +++ b/templates/jasper/1.900.2/data.jasper.arm.cpu.config @@ -12,7 +12,7 @@ module use ./software/modulefiles [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/lammps/2021.5.27/data.lammps.arm.cpu.config b/templates/lammps/2021.5.27/data.lammps.arm.cpu.config index 1cdfe28..dbb601a 100644 --- a/templates/lammps/2021.5.27/data.lammps.arm.cpu.config +++ b/templates/lammps/2021.5.27/data.lammps.arm.cpu.config @@ -8,24 +8,24 @@ lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install fftw/3.3.8 clang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang module load fftw/3.3.8 [APP] app_name = lammps build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/lammps/2021.5.27 +binary_dir = ./software/apps/bisheng/lammps/2021.5.27 case_dir = [BUILD] @@ -34,8 +34,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz cd lammps-27May2021/src sed -i '10c\CCFLAGS = -g -O3 -I${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/include/c++/v1 -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi sed -i '15c\LINKFLAGS = -g -O -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi -sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2/fftw/3.3.8/include ' MAKE/Makefile.mpi -sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2/fftw/3.3.8/lib' MAKE/Makefile.mpi +sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2.1.0/fftw/3.3.8/include ' MAKE/Makefile.mpi +sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/fftw/3.3.8/lib' MAKE/Makefile.mpi sed -i '55c\FFT_LIB = -lfftw3' MAKE/Makefile.mpi make yes-KSPACE make yes-MPIIO diff --git a/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config b/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config index 358cb55..83a099a 100644 --- a/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config +++ b/templates/lammps/2021.5.27/lammps.airebo.arm.cpu.config @@ -8,10 +8,10 @@ lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install fftw/3.3.8 clang+mpi tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz @@ -19,8 +19,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz module purge module use ./software/modulefiles module use /workspace/public/software/modules/ -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang module load fftw/3.3.8 @@ -33,8 +33,8 @@ case_dir = ./workloads/lammps_graphyne_nanotube/airebo/ [BUILD] sed -i '10c\CCFLAGS = -g -O3 -I${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/include/c++/v1 -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi sed -i '15c\LINKFLAGS = -g -O -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/Makefile.mpi -sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8/include ' MAKE/Makefile.mpi -sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8/lib' MAKE/Makefile.mpi +sed -i '53c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8/include ' MAKE/Makefile.mpi +sed -i '54c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8/lib' MAKE/Makefile.mpi sed -i '55c\FFT_LIB = -lfftw3' MAKE/Makefile.mpi make yes-KSPACE make yes-MPIIO diff --git a/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config b/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config index 8f0e593..a347113 100644 --- a/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config +++ b/templates/lammps/2021.5.27/lammps.airebo.openmp.arm.cpu.config @@ -8,12 +8,12 @@ lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang #./jarvis -install hmpi/1.1.1 clang module use /workspace/public/software/modules/ module load mpi/hmpi/1.1.1/bisheng2.1.0 -#module load hmpi1/1.1.1 +#module load hmpi/1.1.1 ./jarvis -install fftw/3.3.8 clang+mpi tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz @@ -21,8 +21,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz module purge module use ./software/modulefiles module use /workspace/public/software/modules/ -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load mpi/hmpi/1.1.1/bisheng2.1.0 export CC=clang CXX=clang++ FC=flang module load fftw/3.3.8 @@ -37,8 +37,8 @@ case_dir = ./workloads/lammps_graphyne_nanotube/airebo/ sed -i '9c\export OMPI_CXX = clang++' MAKE/OPTIONS/Makefile.g++_openmpi sed -i '11c\CCFLAGS = -g -O3 -fopenmp -I${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/include/c++/v1 -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/OPTIONS/Makefile.g++_openmpi sed -i '16c\LINKFLAGS = -g -O -fopenmp -L${JARVIS_ROOT}/software/compiler/bisheng/2.1.0/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi' MAKE/OPTIONS/Makefile.g++_openmpi -sed -i '54c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8/include ' MAKE/OPTIONS/Makefile.g++_openmpi -sed -i '55c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8/lib' MAKE/OPTIONS/Makefile.g++_openmpi +sed -i '54c\FFT_INC = -DFFT_FFTW -I${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8/include ' MAKE/OPTIONS/Makefile.g++_openmpi +sed -i '55c\FFT_PATH = -L${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8/lib' MAKE/OPTIONS/Makefile.g++_openmpi sed -i '56c\FFT_LIB = -lfftw3' MAKE/OPTIONS/Makefile.g++_openmpi make yes-KSPACE make yes-MPIIO diff --git a/templates/lapack/3.8.0/data.lapack.arm.cpu.config b/templates/lapack/3.8.0/data.lapack.arm.cpu.config index 2e939dd..b588582 100644 --- a/templates/lapack/3.8.0/data.lapack.arm.cpu.config +++ b/templates/lapack/3.8.0/data.lapack.arm.cpu.config @@ -6,12 +6,12 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/libjpeg/v7/data.libjpeg.arm.cpu.config b/templates/libjpeg/v7/data.libjpeg.arm.cpu.config index 705fd5e..39a86ed 100644 --- a/templates/libjpeg/v7/data.libjpeg.arm.cpu.config +++ b/templates/libjpeg/v7/data.libjpeg.arm.cpu.config @@ -7,7 +7,7 @@ [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/libpng/1.6.37/data.libpng.arm.cpu.config b/templates/libpng/1.6.37/data.libpng.arm.cpu.config index 9f05387..590405e 100644 --- a/templates/libpng/1.6.37/data.libpng.arm.cpu.config +++ b/templates/libpng/1.6.37/data.libpng.arm.cpu.config @@ -7,7 +7,7 @@ [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/libxc/5.1.4/data.libxc.arm.cpu.config b/templates/libxc/5.1.4/data.libxc.arm.cpu.config index 35f525b..053f6e3 100644 --- a/templates/libxc/5.1.4/data.libxc.arm.cpu.config +++ b/templates/libxc/5.1.4/data.libxc.arm.cpu.config @@ -5,13 +5,13 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/mfem/4.4/data.mfem.amd.cpu.config b/templates/mfem/4.4/data.mfem.amd.cpu.config index 35bebd3..8a774ea 100644 --- a/templates/mfem/4.4/data.mfem.amd.cpu.config +++ b/templates/mfem/4.4/data.mfem.amd.cpu.config @@ -12,7 +12,7 @@ export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hypre/2.25.0 gcc+mpi ./jarvis -install metis/4.0.3 gcc+mpi @@ -23,7 +23,7 @@ ln -sf ${JARVIS_TMP}/metis-4.0.3 ${JARVIS_TMP}/metis-4.0 module purge module use ${JARVIS_ROOT}/software/modulefiles module load gcc9/9.3.0 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/mfem/4.4/data.mfem.arm.cpu.config b/templates/mfem/4.4/data.mfem.arm.cpu.config index 17c83d5..1687e3d 100644 --- a/templates/mfem/4.4/data.mfem.arm.cpu.config +++ b/templates/mfem/4.4/data.mfem.arm.cpu.config @@ -5,10 +5,10 @@ module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hypre/2.25.0 bisheng+mpi ./jarvis -install metis/4.0.3 bisheng+mpi @@ -18,9 +18,9 @@ ln -sf ${JARVIS_TMP}/metis-4.0.3 ${JARVIS_TMP}/metis-4.0 [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/mg-cfd/1.1.0/mg-cfd.arm.config b/templates/mg-cfd/1.1.0/mg-cfd.arm.config index d809c3a..3088f0a 100644 --- a/templates/mg-cfd/1.1.0/mg-cfd.arm.config +++ b/templates/mg-cfd/1.1.0/mg-cfd.arm.config @@ -8,10 +8,10 @@ mg-cfd/1.0.0 https://github.com/warwick-hpsc/MG-CFD-app-OP2/archive/refs/heads/m module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install scotch/7.0.1 clang+mpi ./jarvis -install parmetis/4.0.3 clang+mpi ./jarvis -install hdf5/1.10.1/clang clang+mpi @@ -21,17 +21,17 @@ unzip ${JARVIS_DOWNLOAD}/MG-CFD-app-OP2-master.zip [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang module load scotch/7.0.1 module load parmetis/4.0.3 module load kahip/3.10 module load hdf5-clang/1.10.1 export OP2_COMPILER='clang' -export LIB_PATH=$JARVIS_LIBS/bisheng2/hmpi1 +export LIB_PATH=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.11 export CUDA_INSTALL_PATH=/usr/local/cuda-11.4 -export MPI_INSTALL_PATH=$JARVIS_MPI/hmpi1-bisheng2/1.1.1 +export MPI_INSTALL_PATH=$JARVIS_MPI/hmpi1-bisheng/1.1.1 export PTSCOTCH_INSTALL_PATH=$LIB_PATH/scotch/7.0.1 export PARMETIS_INSTALL_PATH=$LIB_PATH/parmetis/4.0.3 export KAHIP_INSTALL_PATH=$LIB_PATH/kahip/3.10/lib/parallel diff --git a/templates/miniFE/2.2.0/data.miniFE.arm.cpu.config b/templates/miniFE/2.2.0/data.miniFE.arm.cpu.config index c70bcc4..c8e5ad3 100644 --- a/templates/miniFE/2.2.0/data.miniFE.arm.cpu.config +++ b/templates/miniFE/2.2.0/data.miniFE.arm.cpu.config @@ -8,22 +8,22 @@ miniFE/2.2.0 https://github.com/Mantevo/miniFE/archive/2.2.0.tar.gz miniFE-2.2.0 module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang [APP] app_name = miniFE build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/miniFE/2.2.0 +binary_dir = ./software/apps/bisheng/miniFE/2.2.0 case_dir = [BUILD] diff --git a/templates/namd/2.14/namd.arm.gpu.config b/templates/namd/2.14/namd.arm.gpu.config index 9adfd7b..3b49fd8 100644 --- a/templates/namd/2.14/namd.arm.gpu.config +++ b/templates/namd/2.14/namd.arm.gpu.config @@ -8,7 +8,7 @@ https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.2.0 clang tar -xzvf $JARVIS_DOWNLOAD/NAMD_2.14_Source.tar.gz @@ -18,8 +18,8 @@ tar xvf charm-6.10.2.tar [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.2.0 +module load bisheng/2.1.0 +module load hmpi/1.2.0 # add cuda export CUDA_INCLUDE_DIRS=/usr/local/cuda/include export CUDA_CUDART_LIBRARY=/usr/local/cuda/lib64/libcudart.so diff --git a/templates/ncview/2.1.7/data.ncview.arm.cpu.config b/templates/ncview/2.1.7/data.ncview.arm.cpu.config index a747195..6e4653d 100644 --- a/templates/ncview/2.1.7/data.ncview.arm.cpu.config +++ b/templates/ncview/2.1.7/data.ncview.arm.cpu.config @@ -6,10 +6,10 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hdf5/1.10.1 clang+mpi ./jarvis -install pnetcdf/1.11.2 bisheng+mpi @@ -19,8 +19,8 @@ export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 -module add hmpi1/1.1.1 +module add bisheng/2.1.0 +module add hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/netcdf/4.7.0/data.netcdf.arm.cpu.config b/templates/netcdf/4.7.0/data.netcdf.arm.cpu.config index 69c939d..adb741d 100644 --- a/templates/netcdf/4.7.0/data.netcdf.arm.cpu.config +++ b/templates/netcdf/4.7.0/data.netcdf.arm.cpu.config @@ -5,10 +5,10 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hdf5/1.10.1 clang+mpi ./jarvis -install pnetcdf/1.11.2 bisheng+mpi @@ -16,8 +16,8 @@ export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 -module add hmpi1/1.1.1 +module add bisheng/2.1.0 +module add hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.config b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.config index d266826..20700ef 100644 --- a/templates/nwchem/6.8.1/data.nwchem.arm.cpu.config +++ b/templates/nwchem/6.8.1/data.nwchem.arm.cpu.config @@ -10,22 +10,22 @@ ga/5.6.5 https://github.com/edoapra/ga/releases/download/v5.6.5/ga-5.6.5.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang [APP] app_name = nwchem build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/nwchem/6.4.0 +binary_dir = ./software/apps/bisheng/nwchem/6.4.0 case_dir = [BUILD] diff --git a/templates/octave/6.4.0/data.octave.arm.cpu.config b/templates/octave/6.4.0/data.octave.arm.cpu.config index 6c700a7..24dc6af 100644 --- a/templates/octave/6.4.0/data.octave.arm.cpu.config +++ b/templates/octave/6.4.0/data.octave.arm.cpu.config @@ -8,10 +8,10 @@ octave/6.4.0 https://mirrors.tuna.tsinghua.edu.cn/gnu/octave/octave-6.4.0.tar.gz module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install lapack/3.8.0/clang clang ./jarvis -install blas/3.10.0/clang clang @@ -19,8 +19,8 @@ module load hmpi1/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang module load blas-clang/3.10.0 module load lapack-clang/3.8.0 @@ -28,14 +28,14 @@ module load lapack-clang/3.8.0 [APP] app_name = octave build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/octave/6.4.0 +binary_dir = ./software/apps/bisheng/octave/6.4.0 case_dir = [BUILD] cd ${JARVIS_TMP} tar -xvf ${JARVIS_DOWNLOAD}/octave-6.4.0.tar.gz cd octave-6.4.0 -./configure --prefix=${JARVIS_ROOT}/software/apps/bisheng2/octave/6.4.0/ --disable-readline +./configure --prefix=${JARVIS_ROOT}/software/apps/bisheng/octave/6.4.0/ --disable-readline make -j make install diff --git a/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config b/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config index 7df6ee2..a620583 100644 --- a/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config +++ b/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config @@ -18,7 +18,7 @@ export FC=`which gfortran` ./jarvis -install libxc/4.3.4 gcc ./jarvis -install blas/3.10.0 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=`which mpicc` export CXX=`which mpicxx` export FC=`which mpifort` @@ -30,7 +30,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/octopus-10.3.tar.gz module use ./software/modulefiles module purge module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export OPAL_PREFIX=$JARVIS_MPI/hmpi1-kgcc9/1.1.1 module load blas/3.10.0 module load lapack/3.8.0 diff --git a/templates/op2/op2.arm.cpu.config b/templates/op2/op2.arm.cpu.config index 2a51969..7e06a84 100644 --- a/templates/op2/op2.arm.cpu.config +++ b/templates/op2/op2.arm.cpu.config @@ -8,10 +8,10 @@ OP2/1.1.0 https://github.com/OP-DSL/OP2-Common/archive/refs/heads/master.zip OP2 module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install scotch/7.0.1 clang+mpi ./jarvis -install parmetis/4.0.3 clang+mpi ./jarvis -install hdf5/1.10.1/clang clang+mpi @@ -21,8 +21,8 @@ module load hmpi1/1.1.1 [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang module load scotch/7.0.1 module load parmetis/4.0.3 @@ -30,7 +30,7 @@ module load kahip/3.10 module load hdf5-clang/1.10.1 export OP2_COMPILER='clang' export NV_ARCH={Ampere} -export LIB_PATH=$JARVIS_LIBS/bisheng2/hmpi1 +export LIB_PATH=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.11 export PTSCOTCH_INSTALL_PATH=$LIB_PATH/scotch/7.0.1 export PARMETIS_INSTALL_PATH=$LIB_PATH/parmetis/4.0.3 export KAHIP_INSTALL_PATH=$LIB_PATH/kahip/3.10/lib/parallel diff --git a/templates/opencv/4.5.5/data.opencv.arm.cpu.config b/templates/opencv/4.5.5/data.opencv.arm.cpu.config index d73dd54..63b09e0 100644 --- a/templates/opencv/4.5.5/data.opencv.arm.cpu.config +++ b/templates/opencv/4.5.5/data.opencv.arm.cpu.config @@ -12,7 +12,7 @@ module purge [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/openfoam/1906/data.openfoam.arm.cpu.config b/templates/openfoam/1906/data.openfoam.arm.cpu.config index e7a9dc3..797ac5d 100644 --- a/templates/openfoam/1906/data.openfoam.arm.cpu.config +++ b/templates/openfoam/1906/data.openfoam.arm.cpu.config @@ -22,7 +22,7 @@ tar -zxvf $JARVIS_DOWNLOAD/ThirdParty-v1906.tgz module purge module use ./software/modulefiles module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 source $JARVIS_ROOT/OpenFOAM-v1906/etc/bashrc [APP] diff --git a/templates/openfoam/1906/data.openfoam.arm.cpu.opt.config b/templates/openfoam/1906/data.openfoam.arm.cpu.opt.config index 7451eff..43d62a5 100644 --- a/templates/openfoam/1906/data.openfoam.arm.cpu.opt.config +++ b/templates/openfoam/1906/data.openfoam.arm.cpu.opt.config @@ -10,7 +10,7 @@ ThirdParty/v1906 https://sourceforge.net/projects/openfoam/files/v1906/ThirdPart module use ./software/modulefiles module load bisheng2 ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 #release zip files tar -xzvf $JARVIS_DOWNLOAD/OpenFOAM-v1906.tgz tar -zxvf $JARVIS_DOWNLOAD/ThirdParty-v1906.tgz @@ -20,7 +20,7 @@ tar -zxvf $JARVIS_DOWNLOAD/ThirdParty-v1906.tgz source $JARVIS_ROOT/OpenFOAM-v1906/etc/bashrc module use ./software/modulefiles module load bisheng2 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [APP] app_name = OpenFOAM diff --git a/templates/openjpeg/2.4.0/data.openjpeg.arm.cpu.config b/templates/openjpeg/2.4.0/data.openjpeg.arm.cpu.config index c071e10..c60e5fe 100644 --- a/templates/openjpeg/2.4.0/data.openjpeg.arm.cpu.config +++ b/templates/openjpeg/2.4.0/data.openjpeg.arm.cpu.config @@ -6,13 +6,13 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang FC=flang [APP] diff --git a/templates/openlb/1.4/data.openlb.amd.cpu.config b/templates/openlb/1.4/data.openlb.amd.cpu.config index 806c9a7..a82da18 100644 --- a/templates/openlb/1.4/data.openlb.amd.cpu.config +++ b/templates/openlb/1.4/data.openlb.amd.cpu.config @@ -15,7 +15,7 @@ export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 rm -rf ${JARVIS_TMP}/olb-1.4r0 tar -xvf ${JARVIS_DOWNLOAD}/olb-1.4r0.tgz -C ${JARVIS_TMP} @@ -23,7 +23,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/olb-1.4r0.tgz -C ${JARVIS_TMP} module purge module use ${JARVIS_ROOT}/software/modulefiles module load gcc9/9.3.0 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=`which mpicc` export CXX=`which mpicxx` diff --git a/templates/openlb/1.4/data.openlb.arm.cpu.config b/templates/openlb/1.4/data.openlb.arm.cpu.config index 1ed5466..054f9c5 100644 --- a/templates/openlb/1.4/data.openlb.arm.cpu.config +++ b/templates/openlb/1.4/data.openlb.arm.cpu.config @@ -10,20 +10,20 @@ set -x module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 rm -rf ${JARVIS_TMP}/olb-1.4r0 tar -xvf ${JARVIS_DOWNLOAD}/olb-1.4r0.tgz -C ${JARVIS_TMP} [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=`which mpicc` export CXX=`which mpicxx` diff --git a/templates/openlb/1.4/data.openlb.arm.cpu.opt.config b/templates/openlb/1.4/data.openlb.arm.cpu.opt.config index 3b9284a..17ad0ce 100644 --- a/templates/openlb/1.4/data.openlb.arm.cpu.opt.config +++ b/templates/openlb/1.4/data.openlb.arm.cpu.opt.config @@ -10,10 +10,10 @@ set -x module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install openblas/0.3.18 bisheng ./jarvis -install kml/1.6.0/bisheng bisheng @@ -24,8 +24,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/olb-1.4r0.tgz -C ${JARVIS_TMP} [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load openblas/0.3.18 module load kml1/1.6.0 export CC=`which mpicc` diff --git a/templates/picard/2.27.0/data.picard.arm.cpu.config b/templates/picard/2.27.0/data.picard.arm.cpu.config index d673657..4009508 100644 --- a/templates/picard/2.27.0/data.picard.arm.cpu.config +++ b/templates/picard/2.27.0/data.picard.arm.cpu.config @@ -6,13 +6,13 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/pnetcdf/1.11.2/data.pnetcdf.arm.cpu.config b/templates/pnetcdf/1.11.2/data.pnetcdf.arm.cpu.config index 584d560..99aac60 100644 --- a/templates/pnetcdf/1.11.2/data.pnetcdf.arm.cpu.config +++ b/templates/pnetcdf/1.11.2/data.pnetcdf.arm.cpu.config @@ -7,16 +7,16 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/python3/3.7.10/data.python3.arm.bisheng.config b/templates/python3/3.7.10/data.python3.arm.bisheng.config index 54604f2..8d35c3a 100644 --- a/templates/python3/3.7.10/data.python3.arm.bisheng.config +++ b/templates/python3/3.7.10/data.python3.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/qe/6.4/data.qe.arm.cpu.config b/templates/qe/6.4/data.qe.arm.cpu.config index fd93787..bc0add1 100644 --- a/templates/qe/6.4/data.qe.arm.cpu.config +++ b/templates/qe/6.4/data.qe.arm.cpu.config @@ -10,12 +10,12 @@ set -e ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -bench mpi ./jarvis -install openblas/0.3.18 bisheng cd tmp/ @@ -25,14 +25,14 @@ tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz source /etc/profile module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load openblas/0.3.18 -export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" -export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" +export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" +export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" [APP] app_name = QE diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config index 4b617b1..ee1954a 100644 --- a/templates/qe/6.4/data.qe.container.opt.config +++ b/templates/qe/6.4/data.qe.container.opt.config @@ -10,12 +10,12 @@ set -e ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -bench mpi ./jarvis -install openblas/0.3.18 bisheng tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz @@ -24,14 +24,14 @@ tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz source /etc/profile module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load openblas/0.3.18 -export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" -export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" +export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" +export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" [APP] app_name = QE diff --git a/templates/qe/6.4/data.qe.test.opt.config b/templates/qe/6.4/data.qe.test.opt.config index 131e212..9374db5 100644 --- a/templates/qe/6.4/data.qe.test.opt.config +++ b/templates/qe/6.4/data.qe.test.opt.config @@ -10,12 +10,12 @@ set -e ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -bench mpi ./jarvis -install openblas/0.3.18 bisheng tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz @@ -24,14 +24,14 @@ tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz source /etc/profile module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load openblas/0.3.18 -export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" -export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2/openblas/0.3.18/lib -lopenblas" +export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" +export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas" [APP] app_name = QE diff --git a/templates/qe/6.4/qe.block.opt.config b/templates/qe/6.4/qe.block.opt.config index 6eee58f..3f4577f 100644 --- a/templates/qe/6.4/qe.block.opt.config +++ b/templates/qe/6.4/qe.block.opt.config @@ -5,12 +5,12 @@ ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install cmake/3.20.5 bisheng module load cmake/3.20.5 ./jarvis -install kml/1.4.0/bisheng bisheng @@ -25,15 +25,15 @@ module load block-davidson/3.14 source /etc/profile module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load fftw/3.3.10 scalapack/2.1.0 block-davidson/3.14 export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" export LAPACK_LIBS="-L/usr/local/kml/lib -lklapack_full" -export SCALAPACK_LIBS="-L/home/fang/HT1/HPCRunner-master/software/libs/bisheng2/scalapack/2.1.0/lib/ -lscalapack" +export SCALAPACK_LIBS="-L/home/fang/HT1/HPCRunner-master/software/libs/bisheng/scalapack/2.1.0/lib/ -lscalapack" [APP] app_name = QE diff --git a/templates/qe/6.5/data.qe.arm.cpu.config b/templates/qe/6.5/data.qe.arm.cpu.config index 7d00ef6..4b2d8b6 100644 --- a/templates/qe/6.5/data.qe.arm.cpu.config +++ b/templates/qe/6.5/data.qe.arm.cpu.config @@ -8,20 +8,20 @@ qe/6.5 https://github.com/QEF/q-e/archive/refs/tags/qe-6.5.tar.gz q-e-qe-6.5.tar ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.5.tar.gz [ENV] ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 [APP] app_name = QE diff --git a/templates/qe/6.5/data.qe.arm.cpu.opt.config b/templates/qe/6.5/data.qe.arm.cpu.opt.config index 535c98d..c37a65f 100644 --- a/templates/qe/6.5/data.qe.arm.cpu.opt.config +++ b/templates/qe/6.5/data.qe.arm.cpu.opt.config @@ -8,23 +8,23 @@ qe/6.5 https://github.com/QEF/q-e/archive/refs/tags/qe-6.5.tar.gz q-e-qe-6.5.tar ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` ./jarvis -install hmpi/1.1.1 bisheng -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install kml/1.4.0/bisheng bisheng [ENV] source /etc/profile module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" export LAPACK_LIBS="-L/usr/local/kml/lib/ -lklapack_full" diff --git a/templates/qe/6.8/data.qe.arm.cpu.config b/templates/qe/6.8/data.qe.arm.cpu.config index e0d76af..cd3e63b 100644 --- a/templates/qe/6.8/data.qe.arm.cpu.config +++ b/templates/qe/6.8/data.qe.arm.cpu.config @@ -9,7 +9,7 @@ qe/6.8 https://github.com/QEF/q-e/archive/refs/tags/qe-6.8.tar.gz module use ./software/modulefiles module load kgcc9/9.3.1 ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install kml/1.4.0/gcc gcc tar -xzvf $JARVIS_DOWNLOAD/qe-6.8.tar.gz @@ -17,7 +17,7 @@ tar -xzvf $JARVIS_DOWNLOAD/qe-6.8.tar.gz source /etc/profile module use ./software/modulefiles module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export BLAS_LIBS="-L/usr/local/kml/lib/kblas/omp -lkblas" export LAPACK_LIBS="-L/usr/local/kml/lib/ -lklapack_full" diff --git a/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config b/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config index 7ead517..fcdd382 100644 --- a/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config +++ b/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config @@ -15,7 +15,7 @@ export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install cmake/3.23.1 gcc module load cmake/3.23.1 ./jarvis -install openblas/0.3.18 gcc @@ -36,7 +36,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/v3.13.0.tar.gz -C ${JARVIS_TMP} module purge module use ./software/modulefiles module load gcc9/9.3.0 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load cmake/3.23.1 openblas/0.3.18 libxml2/2.10.1 module load hdf5/1.10.1 fftw/3.3.8 zlib/1.2.11 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort @@ -53,7 +53,7 @@ cmake \ -DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/qmcpack-3.13.0 \ -DLIBXML2_LIBRARY=${JARVIS_LIBS}/gcc9/libxml2/2.10.1/lib/libxml2.so \ -DZLIB_LIBRARY=${JARVIS_LIBS}/gcc9/zlib/1.2.11/lib/libz.so \ --DFFTW_HOME=${JARVIS_LIBS}/gcc9/hmpi1/fftw/3.3.8 \ +-DFFTW_HOME=${JARVIS_LIBS}/gcc9/hmpi/fftw/3.3.8 \ -DBOOST_ROOT=${JARVIS_LIBS}/gcc9/boost/1.72.0 \ ../ make -j diff --git a/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config b/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config index 0939357..a9bec6c 100644 --- a/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config +++ b/templates/qmcpack/3.13.0/data.qmcpack.arm.cpu.config @@ -10,10 +10,10 @@ set -x module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install cmake/3.23.1 clang module load cmake/3.23.1 ./jarvis -install openblas/0.3.18 clang @@ -34,8 +34,8 @@ tar -xvf ${JARVIS_DOWNLOAD}/v3.13.0.tar.gz [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load cmake/3.23.1 openblas/0.3.18 libxml2/2.10.1 module load hdf5-clang/1.10.1 fftw/3.3.8 zlib/1.2.11 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort @@ -50,10 +50,10 @@ case_dir = ${JARVIS_TMP}/qmcpack-3.13.0/build cmake \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/qmcpack-3.13.0 \ --DLIBXML2_LIBRARY=${JARVIS_LIBS}/bisheng2/libxml2/2.10.1/lib/libxml2.so \ --DZLIB_LIBRARY=${JARVIS_LIBS}/bisheng2/zlib/1.2.11/lib/libz.so \ --DFFTW_HOME=${JARVIS_LIBS}/bisheng2/hmpi1/fftw/3.3.8 \ --DBOOST_ROOT=${JARVIS_LIBS}/bisheng2/boost-clang/1.72.0 \ +-DLIBXML2_LIBRARY=${JARVIS_LIBS}/bisheng2.1.0/libxml2/2.10.1/lib/libxml2.so \ +-DZLIB_LIBRARY=${JARVIS_LIBS}/bisheng2.1.0/zlib/1.2.11/lib/libz.so \ +-DFFTW_HOME=${JARVIS_LIBS}/bisheng2.1.0/hmpi1.1.1/fftw/3.3.8 \ +-DBOOST_ROOT=${JARVIS_LIBS}/bisheng2.1.0/boost-clang/1.72.0 \ ../ make -j make install diff --git a/templates/relion/3.1.2/data.relion.arm.cpu.config b/templates/relion/3.1.2/data.relion.arm.cpu.config index c532829..e6b7026 100644 --- a/templates/relion/3.1.2/data.relion.arm.cpu.config +++ b/templates/relion/3.1.2/data.relion.arm.cpu.config @@ -8,7 +8,7 @@ relion/3.1.2 https://github.com/3dem/relion/archive/refs/tags/3.1.2.tar.gz relio module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install wxWidgets/3.0.5 clang module add wxWidgets/3.0.5 @@ -18,10 +18,10 @@ module add wxWidgets/3.0.5 [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 module add wxWidgets/3.0.5 module add ctffind-clang/4.1.14 -module add hmpi1/1.1.1 +module add hmpi/1.1.1 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/rmaps-now/rmapsnow.arm.cpu.config b/templates/rmaps-now/rmapsnow.arm.cpu.config index 2b6935a..fe52724 100644 --- a/templates/rmaps-now/rmapsnow.arm.cpu.config +++ b/templates/rmaps-now/rmapsnow.arm.cpu.config @@ -11,11 +11,11 @@ module purge module use ./software/modulefiles ./jarvis -install zlib/1.2.12 gcc ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang F77=flang ./jarvis -install szip/2.1.1 clang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort ./jarvis -install hdf5/1.8.12/clang clang+mpi ./jarvis -install pnetcdf/1.11.2 clang+mpi @@ -28,8 +28,8 @@ module use ./software/moduledeps/ export OMP_NUM_THREADS=1 export I_MPI_CC=clang export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 module load hdf5-clang/1.8.12 module load netcdf-clang/4.7.4 module load pnetcdf/1.11.2 diff --git a/templates/samtools/1.15/data.samtools.arm.bisheng.config b/templates/samtools/1.15/data.samtools.arm.bisheng.config index ebac9fe..52b1b0a 100644 --- a/templates/samtools/1.15/data.samtools.arm.bisheng.config +++ b/templates/samtools/1.15/data.samtools.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/scalapack/2.1.0/data.scalapack.arm.cpu.config b/templates/scalapack/2.1.0/data.scalapack.arm.cpu.config index 4796628..3f8d4b7 100644 --- a/templates/scalapack/2.1.0/data.scalapack.arm.cpu.config +++ b/templates/scalapack/2.1.0/data.scalapack.arm.cpu.config @@ -6,17 +6,17 @@ module use ./software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install lapack/3.8.0/bisheng clang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort [APP] diff --git a/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config b/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config index 240c110..e177075 100644 --- a/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config +++ b/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config @@ -15,7 +15,7 @@ export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install openblas/0.3.18 gcc ./jarvis -install lapack/3.8.0 gcc export LAPACK_PATH=$JARVIS_LIBS/kgcc9/lapack/3.8.0/lib/ @@ -27,7 +27,7 @@ tar xvf ${JARVIS_DOWNLOAD}/siesta-4.0.2.tar.gz module use ./software/modulefiles module purge module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` diff --git a/templates/singularity/3.9.9/data.singularity.arm.cpu.config b/templates/singularity/3.9.9/data.singularity.arm.cpu.config index 2245740..59b41cd 100644 --- a/templates/singularity/3.9.9/data.singularity.arm.cpu.config +++ b/templates/singularity/3.9.9/data.singularity.arm.cpu.config @@ -5,19 +5,19 @@ module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] app_name = singularity build_dir = ${JARVIS_ROOT} -binary_dir = ./software/apps/bisheng2/singularity/3.9.9 +binary_dir = ./software/apps/bisheng/singularity/3.9.9 case_dir = [BUILD] diff --git a/templates/szip/2.1.1/data.szip.arm.bisheng.config b/templates/szip/2.1.1/data.szip.arm.bisheng.config index 95e26ac..177af0e 100644 --- a/templates/szip/2.1.1/data.szip.arm.bisheng.config +++ b/templates/szip/2.1.1/data.szip.arm.bisheng.config @@ -7,7 +7,7 @@ [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` diff --git a/templates/trinity/2.14.0/data.trinity.arm.cpu.config b/templates/trinity/2.14.0/data.trinity.arm.cpu.config index b5eebe1..45fc1c6 100644 --- a/templates/trinity/2.14.0/data.trinity.arm.cpu.config +++ b/templates/trinity/2.14.0/data.trinity.arm.cpu.config @@ -10,7 +10,7 @@ set -x ./jarvis -install bisheng/2.1.0 com module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` @@ -30,7 +30,7 @@ sed -i 's/\-m64/\ /g' `grep -rl "\-m64" ./` [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 module load zlib/1.2.11 module load jellyfish/2.3.0 module load samtools/1.15 @@ -46,8 +46,8 @@ case_dir = ${JARVIS_TMP}/trinityrnaseq-v2.14.0 [BUILD] make CC=`which clang` CXX=`which clang++` -j -mkdir -p ${JARVIS_LIBS}/bisheng2/trinity/bin -cp Trinity ${JARVIS_LIBS}/bisheng2/trinity/bin +mkdir -p ${JARVIS_LIBS}/bisheng2.1.0/trinity/bin +cp Trinity ${JARVIS_LIBS}/bisheng2.1.0/trinity/bin [RUN] run = make test_trinity diff --git a/templates/udunits/2.2.28/data.udunits.arm.cpu.config b/templates/udunits/2.2.28/data.udunits.arm.cpu.config index b9c54c8..c25e2ce 100644 --- a/templates/udunits/2.2.28/data.udunits.arm.cpu.config +++ b/templates/udunits/2.2.28/data.udunits.arm.cpu.config @@ -5,16 +5,16 @@ module purge ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [APP] diff --git a/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config index bbebbce..768cd06 100644 --- a/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config +++ b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config @@ -6,13 +6,13 @@ module use ${JARVIS_ROOT}/software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install openblas/0.3.18 clang module load openblas/0.3.18 -export LAPACK_PATH=$JARVIS_LIBS/bisheng2/hmpi1/openblas/0.3.18/lib +export LAPACK_PATH=$JARVIS_LIBS/bisheng2.1.0/hmpi1.1.1/openblas/0.3.18/lib ./jarvis -install scalapack/2.1.0/clang clang+mpi module load scalapack-clang/2.1.0 ./jarvis -install fftw/3.3.8 clang+mpi @@ -21,9 +21,9 @@ module load fftw/3.3.8 [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load openblas/0.3.18 module load scalapack-clang/2.1.0 module load fftw/3.3.8 diff --git a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config index 6bb41cd..1426a6a 100644 --- a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config +++ b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config @@ -10,10 +10,10 @@ vtstcode/179 http://theory.cm.utexas.edu/code/vtstcode-179.tgz module use ${JARVIS_ROOT}/software/modulefiles module purge ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 ./jarvis -install openblas/0.3.18 clang module load openblas/0.3.18 ./jarvis -install scalapack/2.1.0/clang clang+mpi @@ -26,9 +26,9 @@ tar zxvf ${JARVIS_ROOT}/downloads/vtstcode-179.tgz [ENV] module use ./software/modulefiles module purge -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 module load openblas/0.3.18 module load scalapack-clang/2.1.0 module load fftw/3.3.8 diff --git a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config index 2ead1cc..1679644 100644 --- a/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config +++ b/templates/wannier90/3.1.0/data.wannier90.arm.cpu.bisheng.config @@ -11,7 +11,7 @@ module purge git clone https://github.com/wannier-developers/wannier90.git tmp/wannier90 ./jarvis -install bisheng/2.1.0 com module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=`which clang` export CXX=`which clang++` export FC=`which flang` @@ -29,7 +29,7 @@ module load hmpi1 [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 +module load bisheng/2.1.0 #module load blas-clang module load lapack-bisheng @@ -41,8 +41,8 @@ export FC=`which flang` [APP] app_name = wannier90 build_dir = ${JARVIS_TMP}/wannier90 -binary_dir = ${JARVIS_LIBS}/bisheng2/wannier90 -case_dir = ${JARVIS_LIBS}/bisheng2/wannier90 +binary_dir = ${JARVIS_LIBS}/bisheng2.1.0/wannier90 +case_dir = ${JARVIS_LIBS}/bisheng2.1.0/wannier90 [BUILD] @@ -55,7 +55,7 @@ sed -i '15c LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs #sed -i '16c FCOPTS += -fallow-argument-mismatch' make.inc make make install -cp -r ${JARVIS_TMP}/wannier90 ${JARVIS_LIBS}/bisheng2/ +cp -r ${JARVIS_TMP}/wannier90 ${JARVIS_LIBS}/bisheng2.1.0/ [RUN] run = export OMPI_ALLOW_RUN_AS_ROOT=1 && export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && make test-serial && make test-parallel binary = diff --git a/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config b/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config index 6a10aea..fe20f2a 100644 --- a/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config +++ b/templates/wrf/4.2/bisheng/data.wrf.arm.cpu.config @@ -8,11 +8,11 @@ wrf/4.2 https://github.com/wrf-model/WRF/archive/refs/tags/v4.2.tar.gz wrf-4.2.t module purge module use ./software/modulefiles ./jarvis -install bisheng/2.1.0 com -module load bisheng2/2.1.0 +module load bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang ./jarvis -install hmpi/1.1.1 clang -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install hdf5/1.10.1 clang+mpi ./jarvis -install package/pnetcdf/1.11.2 clang+mpi @@ -25,8 +25,8 @@ tar -zxvf $JARVIS_DOWNLOAD/wrf-4.2.tar.gz [ENV] module purge module use ./software/modulefiles -module load bisheng2/2.1.0 -module load hmpi1/1.1.1 +module load bisheng/2.1.0 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort module load hdf5/1.10.1 module load pnetcdf/1.11.2 @@ -36,8 +36,8 @@ module load optimized-routines-clang/20.02 [APP] app_name = WRF build_dir = ${JARVIS_ROOT} -binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/wrf -case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/wrf +binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2.1.0/hmpi1.1.1/wrf +case_dir = ${JARVIS_ROOT}/software/apps/bisheng2.1.0/hmpi1.1.1/wrf [BUILD] cd ${JARVIS_TMP} diff --git a/templates/wrf/4.2/data.wrf.arm.cpu.config b/templates/wrf/4.2/data.wrf.arm.cpu.config index 9f628ea..85c077c 100644 --- a/templates/wrf/4.2/data.wrf.arm.cpu.config +++ b/templates/wrf/4.2/data.wrf.arm.cpu.config @@ -12,7 +12,7 @@ module load kgcc9/9.3.1 export CC=gcc CXX=g++ FC=gfortran ./jarvis -install hmpi/1.1.1 gcc -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort ./jarvis -install hdf5/1.10.1 gcc+mpi ./jarvis -install package/pnetcdf/1.11.2 gcc+mpi @@ -25,7 +25,7 @@ tar -zxvf $JARVIS_DOWNLOAD/wrf-4.2.tar.gz module purge module use ./software/modulefiles module load kgcc9/9.3.1 -module load hmpi1/1.1.1 +module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort module load pnetcdf/1.11.2 module load netcdf/4.7.0 @@ -34,8 +34,8 @@ module load optimized-routines/20.02 [APP] app_name = WRF build_dir = ${JARVIS_ROOT} -binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/wrf -case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/wrf +binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2.1.0/hmpi1.1.1/wrf +case_dir = ${JARVIS_ROOT}/software/apps/bisheng2.1.0/hmpi1.1.1/wrf [BUILD] cd ${JARVIS_TMP} diff --git a/templates/wxWidgets/3.0.5/data.wxWidgets.arm.cpu.config b/templates/wxWidgets/3.0.5/data.wxWidgets.arm.cpu.config index bd36480..8873b92 100644 --- a/templates/wxWidgets/3.0.5/data.wxWidgets.arm.cpu.config +++ b/templates/wxWidgets/3.0.5/data.wxWidgets.arm.cpu.config @@ -13,7 +13,7 @@ module purge [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] diff --git a/templates/zlib/1.2.11/data.zlib.arm.cpu.config b/templates/zlib/1.2.11/data.zlib.arm.cpu.config index f936d12..389d6b2 100644 --- a/templates/zlib/1.2.11/data.zlib.arm.cpu.config +++ b/templates/zlib/1.2.11/data.zlib.arm.cpu.config @@ -7,7 +7,7 @@ [ENV] module purge module use ${JARVIS_ROOT}/software/modulefiles -module add bisheng2/2.1.0 +module add bisheng/2.1.0 export CC=clang CXX=clang++ FC=flang [APP] -- Gitee From 062871f47ede9305a0c59bae851080c69306b3ac Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Tue, 6 Dec 2022 21:14:04 +0800 Subject: [PATCH 3/4] update Kgcc and gcc deps. --- data.config | 8 ++++---- package/bowtie2/2.4.5/install.sh | 4 ++-- package/ioapi/3.2/kgcc/install.sh | 6 +++--- .../CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config | 2 +- .../CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config | 16 ++++++++-------- templates/CP2K/8.2/data.CP2K.arm.gpu.config | 10 +++++----- .../data.optimized-routines.arm.cpu.config | 6 +++--- .../bisheng/.data.abinit.arm.gpu.config.swp | Bin 16384 -> 0 bytes .../8.10.3/bisheng/data.abinit.arm.gpu.config | 4 ++-- .../abinit/8.10.3/data.abinit.arm.gpu.config | 6 +++--- templates/agcm/4.0/agcm.arm.cpu.config | 2 +- templates/amber/20/data.amber.arm.gpu.config | 8 ++++---- .../bowtie2/2.4.5/data.bowtie2.x86.cpu.config | 8 ++++---- templates/duns/2.7.1/data.duns.x86.cpu.config | 2 +- templates/elmer/8.4/data.elmer.amd.cpu.config | 4 ++-- .../3.0.2/grapes.arm.cpu.kgcc.hmpi.config | 10 +++++----- .../ioapi/3.2/data.ioapi.arm_kgcc.cpu.config | 6 +++--- templates/mfem/4.4/data.mfem.amd.cpu.config | 4 ++-- templates/mg-cfd/1.1.0/mg-cfd.arm.config | 2 +- .../10.3/data.octopus.arm.kpgcc.cpu.config | 12 ++++++------ .../openfoam/1906/data.openfoam.arm.cpu.config | 4 ++-- templates/openlb/1.4/data.openlb.amd.cpu.config | 4 ++-- templates/qe/6.4/data.qe.container.config | 6 +++--- templates/qe/6.4/data.qe.test.config | 8 ++++---- templates/qe/6.8/data.qe.arm.cpu.config | 4 ++-- templates/qe/6.8/data.qe.arm.gpu.config | 8 ++++---- .../qmcpack/3.13.0/data.qmcpack.amd.cpu.config | 12 ++++++------ .../4.0.2/data.siesta.arm.kpgcc.cpu.config | 14 +++++++------- .../trinity/2.14.0/data.trinity.x86.cpu.config | 8 ++++---- .../3.1.0/data.wannier90.amd.cpu.config | 2 +- templates/wrf/4.2/data.wrf.arm.cpu.config | 4 ++-- 31 files changed, 97 insertions(+), 97 deletions(-) delete mode 100644 templates/abinit/8.10.3/bisheng/.data.abinit.arm.gpu.config.swp diff --git a/data.config b/data.config index 755953c..c9ec0e6 100644 --- a/data.config +++ b/data.config @@ -10,12 +10,12 @@ set -x ./jarvis -install kgcc/9.3.1 com module purge module use ./software/modulefiles -module load kgcc9/9.3.1 +module load kgcc/9.3.1 export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install openmpi/4.1.2 gcc -module load openmpi4/4.1.2 +module load openmpi/4.1.2 #test if mpi is normal ./jarvis -bench mpi tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz @@ -23,8 +23,8 @@ tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz [ENV] module purge module use ./software/modulefiles -module load kgcc9/9.3.1 -module load openmpi4/4.1.2 +module load kgcc/9.3.1 +module load openmpi/4.1.2 [APP] app_name = QE diff --git a/package/bowtie2/2.4.5/install.sh b/package/bowtie2/2.4.5/install.sh index 5202f0d..05abf5b 100644 --- a/package/bowtie2/2.4.5/install.sh +++ b/package/bowtie2/2.4.5/install.sh @@ -17,6 +17,6 @@ if [ `arch` == "aarch64" ]; then else make -j make static-libs -j && make STATIC_BUILD=1 -j - mkdir -p ${JARVIS_LIBS}/gcc9/bowtie2/2.4.5/bin - cp bowtie2* ${JARVIS_LIBS}/gcc9/bowtie2/2.4.5/bin + mkdir -p ${JARVIS_LIBS}/gcc9.3.0/bowtie2/2.4.5/bin + cp bowtie2* ${JARVIS_LIBS}/gcc9.3.0/bowtie2/2.4.5/bin fi diff --git a/package/ioapi/3.2/kgcc/install.sh b/package/ioapi/3.2/kgcc/install.sh index 3839740..553b32b 100644 --- a/package/ioapi/3.2/kgcc/install.sh +++ b/package/ioapi/3.2/kgcc/install.sh @@ -14,8 +14,8 @@ sed -i "30c\#FSFLAGS = -save" ioapi/Makeinclude.Linux4_aarch64 cp ioapi/Makefile.nocpl ioapi/Makefile export HOME=${JARVIS_TMP} cp m3tools/Makefile.nocpl m3tools/Makefile -sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile -sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile cp Makefile.template Makefile sed -i "138c\BIN = Linux4_aarch64" Makefile @@ -25,7 +25,7 @@ sed -i "141c\LIBINST = \$(INSTALL)/\$(BIN)" Makefile sed -i "142c\BININST = \$(INSTALL)/\$(BIN)" Makefile sed -i "143c\CPLMODE = nocpl" Makefile sed -i '144c\IOAPIDEFS = "-DIOAPI_NCF4"' Makefile -sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile +sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile make BIN=Linux4_aarch64 sed -i "174c\ COMMON / BSTATE3 / " ioapi/STATE3.EXT sed -i "175c\ & P_ALP3, P_BET3, P_GAM3, " ioapi/STATE3.EXT diff --git a/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config b/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config index a3280f1..8d3d76f 100644 --- a/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config +++ b/templates/CMAQ/5.3.1/data.CMAQ.arm_clang.cpu.config @@ -57,7 +57,7 @@ sed -i "141c\ setenv IOAPI_INCL_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/ioapi/" sed -i "142c\ setenv IOAPI_LIB_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/" config_cmaq.csh sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/include/" config_cmaq.csh -sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1-bisheng/1.1.1/" config_cmaq.csh +sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1.1.1-bisheng2.1.0/1.1.1/" config_cmaq.csh sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh sed -i "151c\ setenv myFC mpifort" config_cmaq.csh diff --git a/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config b/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config index d1626da..d87b2ac 100644 --- a/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config +++ b/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config @@ -7,8 +7,8 @@ CMAQ/5.3.1 https://codeload.github.com/USEPA/CMAQ/tar.gz/CMAQv5.3.1_19Dec2019 CM [DEPENDENCY] module use ${JARVIS_ROOT}/software/modulefiles module purge -./jarvis -install kgcc9/9.3.1 com -module load kgcc9/9.3.1 +./jarvis -install kgcc9.3.1/9.3.1 com +module load kgcc/9.3.1 ./jarvis -install hmpi/1.1.1 gcc module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort @@ -29,7 +29,7 @@ tar -xvf ${JARVIS_DOWNLOAD}/CMAQ-CMAQv5.3.1_19Dec2019.tar.gz [ENV] module use ${JARVIS_ROOT}/software/modulefiles module purge -module load kgcc9/9.3.1 +module load kgcc/9.3.1 module load hmpi/1.1.1 module load hdf5/1.10.1 module load netcdf/4.7.0 @@ -53,11 +53,11 @@ sed -i "138c\ case kgcc:" config_cmaq.csh sed -i "140c\ setenv IOAPI_MOD_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh sed -i "141c\ setenv IOAPI_INCL_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/ioapi/" config_cmaq.csh sed -i "142c\ setenv IOAPI_LIB_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh -sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/" config_cmaq.csh -sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/include/" config_cmaq.csh -sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1-kgcc9/1.1.1/" config_cmaq.csh -sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh -sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9/hmpi/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/" config_cmaq.csh +sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/include/" config_cmaq.csh +sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1.1.1-kgcc9.3.1/1.1.1/" config_cmaq.csh +sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh sed -i "151c\ setenv myFC mpifort" config_cmaq.csh sed -i "152c\ setenv myCC mpicc" config_cmaq.csh sed -i '158c\ setenv myLINK_FLAG "-fopenmp"' config_cmaq.csh diff --git a/templates/CP2K/8.2/data.CP2K.arm.gpu.config b/templates/CP2K/8.2/data.CP2K.arm.gpu.config index c6dbfa6..ee86e4c 100644 --- a/templates/CP2K/8.2/data.CP2K.arm.gpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm.gpu.config @@ -10,12 +10,12 @@ set -x ./jarvis -install kgcc/9.3.1 com module purge module use ./software/modulefiles -module load kgcc9/9.3.1 +module load kgcc/9.3.1 export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` ./jarvis -install openmpi/4.1.2 gcc -module load openmpi4/4.1.2 +module load openmpi/4.1.2 ./jarvis -install gmp/6.2.0 gcc module load gmp/6.2.0 ./jarvis -install boost/1.72.0 gcc @@ -38,8 +38,8 @@ tar -jxvf downloads/cp2k-8.2.tar.bz2 [ENV] module purge module use ./software/modulefiles -module load kgcc9/9.3.1 -module load openmpi4/4.1.2 +module load kgcc/9.3.1 +module load openmpi/4.1.2 module load scalapack-kml/2.1.0 module load gsl/2.6 export CUDA_INCLUDE_DIRS=/usr/local/cuda/include @@ -69,7 +69,7 @@ FC = mpif90 LD = mpif90 AR = ar -r -MPI_PATH = ${JARVIS_ROOT}/software/libs/kgcc9/openmpi4 +MPI_PATH = ${JARVIS_ROOT}/software/libs/kgcc9.3.1/openmpi4 GNU_PATH = ${JARVIS_ROOT}/software/libs/kgcc9 include $(MPI_PATH)/plumed/2.6.2/lib/plumed/src/lib/Plumed.inc.static diff --git a/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config b/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config index 0549d97..9aee547 100644 --- a/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config +++ b/templates/OPTIMIZED-ROUTINES/20.02/data.optimized-routines.arm.cpu.config @@ -4,8 +4,8 @@ [DEPENDENCY] module use ${JARVIS_ROOT}/software/modulefiles module purge -./jarvis -install kgcc9/9.3.1 com -module load kgcc9/9.3.1 +./jarvis -install kgcc9.3.1/9.3.1 com +module load kgcc/9.3.1 ./jarvis -install hmpi/1.1.1 gcc module load hmpi/1.1.1 export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort @@ -14,7 +14,7 @@ export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort [ENV] module use ./software/modulefiles module purge -module load kgcc9/9.3.1 +module load kgcc/9.3.1 module load hmpi/1.1.1 diff --git a/templates/abinit/8.10.3/bisheng/.data.abinit.arm.gpu.config.swp b/templates/abinit/8.10.3/bisheng/.data.abinit.arm.gpu.config.swp deleted file mode 100644 index 733232f9e70726109f7d9096d25da7bd9e5b177c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 16384 zcmeHO&2uA16>pYovLS4MrHVriR3nSp^)924V7ye==Hxa7u#a0pOv<1c^{q>580pb9u~f#Sr0go1=aHc%ABujfOSWO>)?15l}+ 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zlL3`jbn26>#f@sMyo0fa>NACZz6+1u6720%y@PX??wXc9p)i336kF{uR4M9D$yTvm zM_uDCvs5aCcBSZJ!mECtE`@3E=YZg&(X|-0995@@*UQ*_n#tW9$&0*Gp2avQJCYIm zvy4F(21t07Msm4d@+=I>#&be<;X}3DNQr?P$SFEWBEt7Z1iqMWS?vi&*esfjiN>$KOnphT_<|{4emQe$jq=|#*B9I z5y@WW(5M(cbP|)D*?#2;#w6v+O6et-F&^>6rlaj3aQ$a7WHp0!w~5WsounU%1m(~N zrtdfwvu2F?tz{t`A@diDvixbV~6ng|8>Oae+PK{j}SjR{)vmf0)GN@#QGX= z9he5L0Tj3bd;)k1xCs0!*7GjcB@V%WU_dY+7!V8y1_T3w0l|P^KrkQ}_#ZQ1J38|* zFP1|T%;(-{f#6TB@w?U7SV5SWku{5{w$kKtYhbHc&0NDiDsgX^HdL0l!f$QX-1A#9+R?>IOe}l=@ehHh!Wy8 zlVp8kOd8eT(pYsFkw!9=tSBj5fH^hSNP&=e0YGX|X*G{^wTbIdgN9(CO0`;8uSy=B hOwq+v#gqATK2Da(CkIlL&pJoejOKo$Yb0Wc^* Date: Tue, 6 Dec 2022 21:17:38 +0800 Subject: [PATCH 4/4] Ad hmpi deps --- package/ioapi/3.2/kgcc/install.sh | 6 +++--- templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config | 8 ++++---- .../abinit/8.10.3/bisheng/data.abinit.arm.gpu.config | 2 +- templates/abinit/8.10.3/data.abinit.arm.gpu.config | 2 +- templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config | 2 +- 5 files changed, 10 insertions(+), 10 deletions(-) diff --git a/package/ioapi/3.2/kgcc/install.sh b/package/ioapi/3.2/kgcc/install.sh index 553b32b..995b1cc 100644 --- a/package/ioapi/3.2/kgcc/install.sh +++ b/package/ioapi/3.2/kgcc/install.sh @@ -14,8 +14,8 @@ sed -i "30c\#FSFLAGS = -save" ioapi/Makeinclude.Linux4_aarch64 cp ioapi/Makefile.nocpl ioapi/Makefile export HOME=${JARVIS_TMP} cp m3tools/Makefile.nocpl m3tools/Makefile -sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile -sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "65c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile +sed -i "146c\LIBS = -L\${OBJDIR} -lioapi -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz \$(OMPLIBS) \$(ARCHLIB) \$(ARCHLIBS)" m3tools/Makefile cp Makefile.template Makefile sed -i "138c\BIN = Linux4_aarch64" Makefile @@ -25,7 +25,7 @@ sed -i "141c\LIBINST = \$(INSTALL)/\$(BIN)" Makefile sed -i "142c\BININST = \$(INSTALL)/\$(BIN)" Makefile sed -i "143c\CPLMODE = nocpl" Makefile sed -i '144c\IOAPIDEFS = "-DIOAPI_NCF4"' Makefile -sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile +sed -i "193c\NCFLIBS = -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/lib/ -lnetcdff -lnetcdf -L${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/hdf5/1.10.1/lib -lhdf5_hl -lhdf5 -lz" Makefile make BIN=Linux4_aarch64 sed -i "174c\ COMMON / BSTATE3 / " ioapi/STATE3.EXT sed -i "175c\ & P_ALP3, P_BET3, P_GAM3, " ioapi/STATE3.EXT diff --git a/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config b/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config index d87b2ac..45a2b1d 100644 --- a/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config +++ b/templates/CMAQ/5.3.1/data.CMAQ.arm_kgcc.cpu.config @@ -53,11 +53,11 @@ sed -i "138c\ case kgcc:" config_cmaq.csh sed -i "140c\ setenv IOAPI_MOD_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh sed -i "141c\ setenv IOAPI_INCL_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/ioapi/" config_cmaq.csh sed -i "142c\ setenv IOAPI_LIB_DIR ${JARVIS_ROOT}/tmp/ioapi-3.2/Linux4_aarch64/" config_cmaq.csh -sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/" config_cmaq.csh -sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/include/" config_cmaq.csh +sed -i "143c\ setenv NETCDF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/lib/" config_cmaq.csh +sed -i "144c\ setenv NETCDF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/include/" config_cmaq.csh sed -i "147c\ setenv MPI_LIB_DIR ${JARVIS_ROOT}/software/mpi/hmpi1.1.1-kgcc9.3.1/1.1.1/" config_cmaq.csh -sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh -sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "145c\ setenv NETCDFF_LIB_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/lib/ #> netCDF Fortran directory path" config_cmaq.csh +sed -i "146c\ setenv NETCDFF_INCL_DIR ${JARVIS_ROOT}/software/libs/kgcc9.3.1/hmpi1.1.1/netcdf/4.7.0/include/ #> netCDF Fortran directory path" config_cmaq.csh sed -i "151c\ setenv myFC mpifort" config_cmaq.csh sed -i "152c\ setenv myCC mpicc" config_cmaq.csh sed -i '158c\ setenv myLINK_FLAG "-fopenmp"' config_cmaq.csh diff --git a/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config index 1426699..e629771 100644 --- a/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config +++ b/templates/abinit/8.10.3/bisheng/data.abinit.arm.gpu.config @@ -51,7 +51,7 @@ set -e #cd $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit cd ${JARVIS_TMP} -#ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9.3.1/hmpi/abinit/" +#ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9.3.1/hmpi1.1.1/abinit/" MPI_HOME=`which mpicc` MPI_HOME=${MPI_HOME%/*/*} diff --git a/templates/abinit/8.10.3/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/data.abinit.arm.gpu.config index 6525a31..1e90a75 100644 --- a/templates/abinit/8.10.3/data.abinit.arm.gpu.config +++ b/templates/abinit/8.10.3/data.abinit.arm.gpu.config @@ -51,7 +51,7 @@ set -e #cd $JARVIS_ROOT/software/apps/bisheng2.1.0/hmpi1.1.1/abinit cd ${JARVIS_TMP} -ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9.3.1/hmpi/abinit/" +ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9.3.1/hmpi1.1.1/abinit/" MPI_HOME=`which mpicc` MPI_HOME=${MPI_HOME%/*/*} diff --git a/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config b/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config index 116cf8f..6ac3173 100644 --- a/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config +++ b/templates/qmcpack/3.13.0/data.qmcpack.amd.cpu.config @@ -53,7 +53,7 @@ cmake \ -DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/qmcpack-3.13.0 \ -DLIBXML2_LIBRARY=${JARVIS_LIBS}/gcc9.3.0/libxml2/2.10.1/lib/libxml2.so \ -DZLIB_LIBRARY=${JARVIS_LIBS}/gcc9.3.0/zlib/1.2.11/lib/libz.so \ --DFFTW_HOME=${JARVIS_LIBS}/gcc9.3.0/hmpi/fftw/3.3.8 \ +-DFFTW_HOME=${JARVIS_LIBS}/gcc9.3.0/hmpi1.1.1/fftw/3.3.8 \ -DBOOST_ROOT=${JARVIS_LIBS}/gcc9.3.0/boost/1.72.0 \ ../ make -j -- Gitee