[Original] The experience and experience of learning towhee (reproduced by Xiaomu 043114076)

Summarize the experience and experience of learning towhee during this period of time, and hope to communicate with you.
1. Compile.
After compiling many times, I can finally compile it proficiently.
My system is centos and Ubuntu. The compiler is the gnu compiler, and the general system comes with it. If parallel compilation is required, the openmpi compiler needs to be installed. I think the so-called parallelism here is not real parallelism. It allows multiple tasks to be run at the same time, and each task only uses 1 cpu. It is just like batch processing, just like handing over tasks one by one.
Compile as follows:
Normal compilation:
./configure --enable-fix-GNU
cd Source
make towhee
Parallel compilation:
./configure --enable-mpi
cd Source 
make towhee
Generally you don't need to specify the location of the compiler, at least I haven't encountered it yet been.
2. Run.
(1) If it is a normal compilation, after entering the working directory, execute:
[towhee_dir]/Source/towhee > towhee.log &
If you do not want to enter the path of towhee every time, you can connect the towhee executable file to /usr/bin/
sudo ln [towhee_dir]/Source/towhee /usr/bin/ In
this way, directly execute
towhee>towhee.log&
There must be the required input files in the working directory: towhee_input, towhee_coords or towhee_initial, etc., depending on the input file.
(2) If it is compiled in parallel, enter the working directory and execute:
mpirun -np N [towhee_dir]/Source/towhee &
N is the number of cpus to be used.
There is no need to indicate the output file here, as it is already indicated in the input file towhee_parallel.
Directly executing
[towhee_dir]/Source/towhee&
will execute tasks sequentially, and will not execute multiple tasks at the same time.
The format of the towhee_parallel file is simple, it is not really an input file.
Example:
3
towhee.log 
/towheebase/Examples/AVB1_Methane
/towheebase/Examples/Amber_IsoPropanol
/towheebase/Examples/Amber_Villin
The first line is the number
of
tasks input file. Note that the name of the folder is given here.
(3) For the complete running command, execute
towhee -h
to give help.

(To be continued, as a bug friend said towhee's input file is stinky and long, and is still learning and sorting out.)
Thanks to shrek826 bug friend for the guidance during the compilation process, the compilation part can refer to the post:
http ://muchong.com/bbs/viewthread.php?tid=1859095