xing-liu / gtfock Goto Github PK
View Code? Open in Web Editor NEWA distributed framework for Fock matrix construction
Home Page: http://xing-liu.github.io/gtfock
A distributed framework for Fock matrix construction
Home Page: http://xing-liu.github.io/gtfock
================================================================ A. Setup ================================================================ export WORK_TOP=$PWD ================================================================ B. Installing Global Arrays using B0 or B1 ================================================================ # Skip this step if Global Arrays has already been installed. ================================================================ B0. Installing Global Arrays on MPI-3 ================================================================ 1. Installing armci-mpi cd $WORK_TOP git clone git://git.mpich.org/armci-mpi.git || git clone http://git.mpich.org/armci-mpi.git cd armci-mpi git checkout mpi3rma ./autogen.sh mkdir build cd build ../configure CC=mpiicc --prefix=$WORK_TOP/external-armci make -j12 make install 2. Installing Global Arrays cd $WORK_TOP wget http://hpc.pnl.gov/globalarrays/download/ga-5-3.tgz tar xzf ga-5-3.tgz cd ga-5-3 # carefully set the mpi executables that you want to use ./configure CC=mpiicc MPICC=mpiicc CXX=mpiicpc MPICXX=mpiicpc \ F77=mpiifort MPIF77=mpiifort FC=mpiifort MPIFC=mpiifort\ --with-mpi --with-armci=$WORK_TOP/external-armci --prefix=$WORK_TOP/GAlib make -j12 install ================================================================ B1. Installing Global Arrays on ARMCI ================================================================ cp config_ga.py $WORK_TOP # openib means using Infiniband python config_ga.py download openib =============================================================== C. Installing the OptErd library =============================================================== cd $WORK_TOP svn co https://github.com/Maratyszcza/OptErd/trunk OptErd cd $WORK_TOP/OptErd make -j12 prefix=$WORK_TOP/ERDlib make install # The ERD libraries will been installed in $WORK_TOP/ERDlib. =============================================================== D. Installing GTFock =============================================================== cd $WORK_TOP svn co http://gtfock.googlecode.com/svn/trunk gtfock cd $WORK_TOP/gtfock/ # Change the following variables in make.in BLAS_INCDIR = /opt/intel/mkl/include/ BLAS_LIBDIR = /opt/intel/mkl/lib/intel64/ BLAS_LIBS = -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lm SCALAPACK_INCDIR = /opt/intel/mkl/include/ SCALAPACK_LIBDIR = /opt/intel/mkl/lib/intel64/ SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 MPI_LIBDIR = /opt/mpich2/lib/ MPI_LIBS = MPI_INCDIR = /opt/mpich2/include # Set GA_TOP, ARMCI_TOP and ERD_TOP, which indicate where Global Arrays, # ARMCI and ERD libraries are installed respectively # For example, if you install Global Arrays using B0 export GA_TOP=$WORK_TOP/GAlib export ARMCI_TOP=$WORK_TOP/external-armci export ERD_TOP=$WORK_TOP/ERDlib # Compile make # The gtfock libraries will be installed in $WORK_TOP/gtfock/install/. # The example SCF code can be found in $WORK_TOP/gtfock/pscf/. =============================================================== E. Running the example SCF code =============================================================== mpirun -np <nprocs> ./scf <basis> <xyz> \ <nprow> <npcol> <np2> <ntasks> <niters> # NOTE: nprow x npcol must be equal to nprocs # NOTE: np2 x np2 x np2 must be smaller than nprocs # NOTE: suggested values for ntasks: 3, 4, 5 # <nprocs>: number of MPI processes # <basis>: basis file # <xyz>: xyz file # <nprow>: number of MPI processes per row # <npcol>: number of MPI processes per col # <np2>: number of MPI processes per one dimension for purification (eigenvalue solve) # <ntasks>: each MPI process has ntasks x ntasks tasks # <niters>: number of SCF iterations # For example, the following command run the SCF code on graphene_12_54_114.xyz # with 12 MPI processes for 10 iterations. The number of processes used for # purification is 2 x 2 x 2 = 8. mpirun -np 12 ./pscf/scf data/guess/cc-pvdz.gbs \ data/graphene/graphene_12_54_114.xyz 3 4 2 4 10
Attempting Step C in the README
svn co https://github.com/Maratyszcza/OptErd/trunk OptErd
Authentication realm: <https://github.com:443> GitHub
I have access to the Github private repo, but others do not.
Original issue reported on code.google.com by [email protected]
on 22 Oct 2014 at 9:32
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.