bo-li / paragauss-gpl Goto Github PK
View Code? Open in Web Editor NEWThis project forked from alexei-matveev/paragauss-gpl
ParaGauss GPL, V3.2.1+
License: Other
This project forked from alexei-matveev/paragauss-gpl
ParaGauss GPL, V3.2.1+
License: Other
=== Running ParaGauss === For parallel calculation in batch mode use the Scheme script ./runqm derived from ./guile/runqm.scm by inserting specific search path during build process. This script does its best to emulate the behaviour of the traditional "runpg" bash script. Use it as in mpirun -np 8 $PWD/runqm [INPUTS...] Note that neither "runqm" script nor "guile-qm" interpreter are in your $PATH. So that you will need to specify the path in full occasionally. In case of troubles, check the "shebang" line (first line starting with #!) at the top of "runqm" and the "%load-path" a few lines below. There is a possibility to run ParaGauss from a Scheme interpreter. The default (WITH_GUILE=1) build produces an executable "guile-qm" in the top directory (where this README file resides) that can be used as a standalone Scheme interpreter. You may try to execute it in serial: $ ./guile-qm -L ./ guile> (+ 1 2) 3 and run PG from within it: guile> (use-modules (guile paragauss)) guile> (define world (qm-init)) guile> (copy-file "some-input" "input") guile> (qm-run world) guile> (qm-finalize world) Or write your own interpreted scripts ... === Fallback operation mode === If you have troubles with Scheme, set WITH_GUILE=0 in the Makefile and recompile. Start ParaGauss serially as in ./mainscf_VX.Y.Z The program expects the input file named input to reside in the current directory. Beware there will be a lot of temporary files created in the current directory together with the output files. Specify location for the temporary files by setting environment variable export TTFSTMP=/tmp or in the command line TTFSTMP=/tmp ./mainscf_VX.Y.Z For MPI-enabled builds use mpirun/mpiexec as appropriate: TTFSTMP=/tmp mpirun -np 8 $PWD/mainscf_VX.Y.Z You can specify output directory and the alternative name of the input file as in TTFSTMP=/tmp TTFSOUPUTDIR=$PWD/o.test TTFSINPUT=i.test ./mainscf_VX.Y.Z Note that the directory, if specified, must already exist. Moreover it must exist on all nodes potentially involved in a parallel computation. The startup script located in ./bin/runpg attempts to guess execution nodes and create directories prior to invoking ParaGauss. However, the startup procedure varies from one setup to another so that the startup script may or may not work on your platform.
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.