New Readme + moved R libraries to another folder

README.md

@@ -1,63 +1,177 @@
 
 <!--
-    Time-stamp: "Last modified 2020-02-01 18:14:13 delucia"
+    Time-stamp: "Last modified 2021-02-08 13:46:00 mluebke"
 -->
 
-# install libraries from MDL
+# POET
 
-    library(devtools)
+POET is a coupled reactive transport simulator implementing a parallel
-    devtools::install_git("https://gitext.gfz-potsdam.de/delucia/RedModRphree.git")
+architecture and a fast distributed hash table.
-    devtools::install_git("https://gitext.gfz-potsdam.de/delucia/Rmufits.git")
 
-# USAGE
+## Installation
 
-mpirun ./kin <OPTIONS> <simfile.R> <DIRECTORY>
+### Requirements
 
-OPTIONS:
+To compile POET you need several software to be installed:
 
---work-package-size=<1-n>     ... size of work packages (default 5)
+- C/C++ compiler (tested with GCC)
+- MPI-Implementation (tested with OpenMPI and MVAPICH)
+- R language and environment 
+- CMake 3.9+
 
---ignore-result         ... disables store of simulation resuls
+The following R libraries must then be installed:
 
-DHT:
+- [devtools](https://www.r-project.org/nosvn/pandoc/devtools.html)
+- [Rcpp](https://cran.r-project.org/web/packages/Rcpp/index.html)
+- [RInside](https://cran.r-project.org/web/packages/RInside/index.html)
+- [RedModRphree](https://gitext.gfz-potsdam.de/delucia/RedModRphree)
+- [Rmufits](https://gitext.gfz-potsdam.de/delucia/Rmufits)
 
---dht                   ... enable dht (default is off)
+### Compiling source code
 
---dht-nolog               ... enable logarithm application before rounding (default is off)
+The generation of makefiles is done with CMake. So, running
 
---dht-signif=<1-n>      ... set rounding to number of significant digits (default 5) 
+```
-                            (only used if no vector is given in setup file)
+cmake . -B build
-                            (for individual values per column use R vector "signif_vector" in setup file)
+```
 
---dht-strategy=<0-1>    ... change dht strategy, not implemented yet (default 0, dht on workers)
+will create the directory `build`. `cd` into it and run `make` to start build
+process.
 
---dht-size=<1-n>        ... size of dht per process involved (see dht-strategy) in byte (default 1GiB)
+If everything went well you'll find the executable at `build/src/poet`. 
 
---dht-snaps=<0-2>	... enable or disable storage of DHT snapshots
+During the generation of Makefiles, various options can be specified via `cmake
-			    0 = snapshots are disabled
+-D <option>=<value> [...]`. Currently there are the following available options:
-			    1 = only stores snapshot at the end of the simulation with name <DIRECTORY>.dht
-			    2 = stores snapshot at the end and after each iteration
-			        iteration snapshot files are stored in <DIRECTORY>/iter<n>.dht
 
---dht-file=<snapshot> 	... initializes DHT with the given snapshot file
+- **DHT_Debug**=*boolean* - toggles the output of detailed statistics about DHT
+  usage (`cmake -D DHT_Debug=ON`). Defaults to *OFF*.
   
-###############################################################################
+### Example: Build from scratch
+
+Assuming that only the C/C++ compiler, MPI libraries, R runtime environment and
+CMake have been installed, POET can be installed as follows:
+
+``` sh
+# start R environment
+$ R
+
+# install R dependencies
+> install.packages(c("devtools", "Rcpp", "RInside"))
+> devtools::install_git("https://gitext.gfz-potsdam.de/delucia/RedModRphree.git")
+> devtools::install_git("https://gitext.gfz-potsdam.de/delucia/Rmufits.git")
+> q(save="no")
+
+# cd into POET project root
+$ cd <POET_dir>
+
+# Build process
+$ cmake . -B build
+$ cd build
+$ make
+
+# move poet executable into POET project root
+$ mv src/poet ..
+$ cd ..
+```
+
+The executable can now be found in the POET project root. 
+
+## Running
+
+Before POET is ready to run, a working directory must be created. In this
+directory you should find the executable file, the R scripts
+`<POET_ROOT>/R_lib/kin_r_library.R` and `<POET_ROOT>/R_lib/parallel_r_library.R`
+and the simulation description e.g. `<POET_ROOT>/data/chem_problems/SimDol2D.R`.
+
+Run POET by `mpirun ./poet <OPTIONS> <SIMFILE> <OUTPUT_DIRECTORY>` where:
+
+- **OPTIONS** - runtime parameters (explained below)
+- **SIMFILE** - simulation described as R script (currently supported:
+  `<POET_ROOT>/data/chem_problems/SimDol2D.R`)
+- **OUTPUT_DIRECTORY** - path, where all output of POET should be stored
+
+### Runtime options
+
+The following parameters can be set:
+
+| Option                  | Value        | Description                                                     |
+|-------------------------|--------------|-----------------------------------------------------------------|
+| **-work-package-size=** | *1..n*       | size of work packages (defaults to *5*)                         |
+| **-ignore-result**      |              | disables store of simulation resuls                             |
+| **-dht**                |              | enabling DHT usage (defaults to *OFF*)                          |
+| **-dht-nolog**          |              | disabling applying of logarithm before rounding                 |
+| **-dht-signif=**        | *1..n*       | set rounding to number of significant digits (defaults to  *5*) |
+| **-dht-strategy=**      | *0-1*        | change DHT strategy. **NOT IMPLEMENTED YET** (Defaults to *0*)  |
+| **-dht-size=**          | *1-n*        | size of DHT per process involved in byte (defaults to *1 GiB*)  |
+| **-dht-snaps=**         | *0-2*        | disable or enable storage of DHT snapshots                      |
+| **-dht-file=**          | `<SNAPSHOT>` | initializes DHT with the given snapshot file                    |
+
+#### Additions to `dht-signif`
+
+Only used if no vector is given in setup file. For individual valuies per column
+use R vector `signif_vector` in `SIMFILE`.
+
+#### Additions to `dht-snaps`
+Following values can be set:
+    - *0* = snapshots are disabled
+    - *1* = only stores snapshot at the end of the simulation with name
+      `<OUTPUT_DIRECTORY>.dht`
+    - *2* = stores snapshot at the end and after each iteration iteration
+      snapshot files are stored in <DIRECTORY>/iter<n>.dht
     
 
-# about the usage of MPI_Wtime()
+### Example: Running from scratch
-From the OpenMPI Man Page:
-
-For example, on platforms that support it, the clock_gettime() function will be used 
-to obtain a monotonic clock value with whatever precision is supported on that platform (e.g., nanoseconds). 
-
-# External Libraries
-Cmdline Parsing -> https://github.com/adishavit/argh
 
 
-# Examples included (more to come)
+To continue the above example and start a simulation with `SimDol2D.R`:
-1) SimDol2D.R     ... simple chemistry (Calcite/Dolomite) on a 50x50 2D grid, 20 time steps
+
-2) SimDolKtz.R    ... simple chemistry (Calcite/Dolomite) on Ketzin grid (~650k elements), 20 time steps
+``` sh
-                      The flow snapshots are NOT INCLUDED in svn but must be provided separately
+mkdir WORK_DIR
+cp data/chem_problems/SimDol2D.R WORK_DIR
+cp R_lib/kin_r_library.R R_lib/parallel_r_library.R WORK_DIR
+mv poet WORK_DIR
+```
+
+The correspondending directory tree would be look like this:
+
+.
+└── WORK_DIR/
+    ├── poet
+    ├── kin_r_library.R
+    ├── parallel_r_library.R
+    └── SimDol2D.R
+
+Now, to start the simulation with 4 processes `cd` into `WORK_DIR` and run `mpirun -n 4 ./poet
+SimDol2D.R output`. 
+
+After a finished simulation all data generated by POET will be found in the
+directory `output`.
+
+You might want to use the DHT to cache previously simulated data points and
+reuse them in further time-steps. Just append `-dht` to the options of POET to
+activate the usage of the DHT. The resulting call would look like this:
+
+`mpirun -n 4 ./poet -dht SimDol2D.R output`
+
+## Examples included (more to come)
+
+- **SimDol2D.R** - simple chemistry (Calcite/Dolomite) on a 50x50 2D grid, 20
+time steps 2)
+- **SimDolKtz.R** - simple chemistry (Calcite/Dolomite) on Ketzin grid (~650k
+elements), 20 time steps The flow snapshots are **NOT INCLUDED** in project
+directory but must be provided separately
 
 
+## About the usage of MPI_Wtime()
+Implemented time measurement functions uses `MPI_Wtime()`. Some important
+informations from the OpenMPI Man Page:
 
+For example, on platforms that support it, the clock_gettime() function will be
+used to obtain a monotonic clock value with whatever precision is supported on
+that platform (e.g., nanoseconds).
+
+## External Libraries
+
+We use external libraries:
+
+- **argh** - https://github.com/adishavit/argh (BSD license)