Command line options: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
'''Uppercase''' options modify some of the code's default settings. They can be used when launching the code but also when generating input files. To see the list of options, do: | '''Uppercase''' options modify some of the code's default settings. They can be used when launching the code but also when generating input files. | ||
===Allowed options=== | |||
To see the list of options, do: | |||
$ yambo -H | $ yambo -H | ||
Tool: yambo 4.1.2 rev.14024 | Tool: yambo 4.1.2 rev.14024 | ||
| Line 17: | Line 19: | ||
[Lower case options] | [Lower case options] | ||
Command line options are extremely important to master if you want to use yambo productively. | |||
Often, the meaning is clear from the help menu: | |||
$ yambo -F yambo.in_HF -x ''Make a Hartree -Fock input file called yambo.in_HF | $ yambo -F yambo.in_HF -x ''Make a Hartree -Fock input file called yambo.in_HF'' | ||
$ yambo -D ''Summarize the content of the databases in the SAVE folder'' | $ yambo -D ''Summarize the content of the databases in the SAVE folder'' | ||
$ yambo -I ../ '' | $ yambo -I ../ ''Run the code, using a SAVE folder in a directory one level up'' | ||
$ yambo -C MyTest ''Run the code, putting all report, log, plot files inside a folder MyTest' | $ yambo -C MyTest ''Run the code, putting all report, log, plot files inside a folder MyTest'' | ||
Other options deserve a closer look. | Other options deserve a closer look. | ||
===Verbosity=== | ===Verbosity=== | ||
Yambo uses ''many'' input variables, many of which can be left at their default values. To keep inout files short and manageable, only a few variables appear by default in the inout file. More advanced variables can be switched on by using the -V verbosity option. These are grouped according to the type of variable. For instance, -V RL switches on variables related to G vector summations, and -V io switches on options related to handling the inout output control. Try: | Yambo uses ''many'' input variables, many of which can be left at their default values. To keep inout files short and manageable, only a few variables appear by default in the inout file. More advanced variables can be switched on by using the -V verbosity option. These are grouped according to the type of variable. For instance, -V RL switches on variables related to G vector summations, and -V io switches on options related to handling the inout output control. Try: | ||
$ yambo -o c -V RL | $ yambo -o c -V RL ''switches on:'' | ||
FFTGvecs | FFTGvecs= 3951 RL # [FFT] Plane-waves | ||
$ yambo -o c -V io switches on | $ yambo -o c -V io ''switches on:'' | ||
DB | StdoHash= 40 # [IO] Live-timing Hashes | ||
Unfortunately, -V options must be invoked and changed one at a time. When you are more expert, you may go straight to -V all, which turns on all possible | DBsIOoff= "none" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,W,SC,BS,ALL) | ||
DBsFRAGpm= "none" # [IO] Space-separated list of +DB to be FRAG and -DB NOT to be FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX, | |||
#WFbuffIO # [IO] Wave-functions buffered I/O | |||
Unfortunately, -V options must be invoked and changed ''one at a time''. When you are more expert, you may go straight to <code>-V all</code>, which turns on all possible variables. However note that <code>yambo -o c -V all</code> adds an extra 30 variables to the input file, which can be confusing: use it with care. | |||
===Job script label=== | ===Job script label=== | ||
The best way to keep track of different runs using different parameters is through the - J flag. This inserts a label in all output and report files, and creates a new folder containing any new databases (i.e. The are not written in the SAVE folder). Try: | The best way to keep track of different runs using different parameters is through the - J flag. This inserts a label in all output and report files, and creates a new folder containing any new databases (i.e. The are not written in the SAVE folder). Try: | ||
$ yambo -x -J | $ yambo -J 1Ry -x ''and modify to'' | ||
EXXGvecs = | FFTGvecs = 1 Ry | ||
$ yambo -J | EXXGvecs = 1 Ry | ||
$ ls | $ yambo -J 1Ry ''Run the code''' | ||
$ yambo -J 2Ry -x ''and modify to'' | |||
FFTGvecs = 2 Ry | |||
EXXGvecs = 2 Ry | |||
$ yambo -J 2Ry ''Run the code''' | |||
$ ls | |||
yambo.in SAVE | |||
o-1Ry.hf r-1Ry_HF_and_locXC 1Ry 1Ry/ndb.HF_and_locXC | |||
o-2Ry.hf r-2Ry_HF_and_locXC 2Ry 2Ry/ndb.HF_and_locXC | |||
===Production example=== | ===Production example=== | ||
Revision as of 11:01, 29 March 2017
Uppercase options modify some of the code's default settings. They can be used when launching the code but also when generating input files.
Allowed options
To see the list of options, do:
$ yambo -H
Tool: yambo 4.1.2 rev.14024
Description: A shiny pot of fun and happiness [C.D.Hogan]
-J <opt> :Job string identifier
-V <opt> :Input file verbosity
[opt=RL,kpt,sc,qp,io,gen,resp,all,par]
-F <opt> :Input file
-I <opt> :Core I/O directory
-O <opt> :Additional I/O directory
-C <opt> :Communications I/O directory
-D :DataBases properties
-W <opt> :Wall Time limitation (1d2h30m format)
-Q :Don't launch the text editor
-M :Switch-off MPI support (serial run)
-N :Switch-off OpenMP support (single thread run)
[Lower case options]
Command line options are extremely important to master if you want to use yambo productively. Often, the meaning is clear from the help menu:
$ yambo -F yambo.in_HF -x Make a Hartree -Fock input file called yambo.in_HF $ yambo -D Summarize the content of the databases in the SAVE folder $ yambo -I ../ Run the code, using a SAVE folder in a directory one level up $ yambo -C MyTest Run the code, putting all report, log, plot files inside a folder MyTest
Other options deserve a closer look.
Verbosity
Yambo uses many input variables, many of which can be left at their default values. To keep inout files short and manageable, only a few variables appear by default in the inout file. More advanced variables can be switched on by using the -V verbosity option. These are grouped according to the type of variable. For instance, -V RL switches on variables related to G vector summations, and -V io switches on options related to handling the inout output control. Try:
$ yambo -o c -V RL switches on: FFTGvecs= 3951 RL # [FFT] Plane-waves $ yambo -o c -V io switches on: StdoHash= 40 # [IO] Live-timing Hashes DBsIOoff= "none" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,W,SC,BS,ALL) DBsFRAGpm= "none" # [IO] Space-separated list of +DB to be FRAG and -DB NOT to be FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX, #WFbuffIO # [IO] Wave-functions buffered I/O
Unfortunately, -V options must be invoked and changed one at a time. When you are more expert, you may go straight to -V all, which turns on all possible variables. However note that yambo -o c -V all adds an extra 30 variables to the input file, which can be confusing: use it with care.
Job script label
The best way to keep track of different runs using different parameters is through the - J flag. This inserts a label in all output and report files, and creates a new folder containing any new databases (i.e. The are not written in the SAVE folder). Try:
$ yambo -J 1Ry -x and modify to FFTGvecs = 1 Ry EXXGvecs = 1 Ry $ yambo -J 1Ry Run the code' $ yambo -J 2Ry -x and modify to FFTGvecs = 2 Ry EXXGvecs = 2 Ry $ yambo -J 2Ry Run the code' $ ls yambo.in SAVE o-1Ry.hf r-1Ry_HF_and_locXC 1Ry 1Ry/ndb.HF_and_locXC o-2Ry.hf r-2Ry_HF_and_locXC 2Ry 2Ry/ndb.HF_and_locXC
Production example
$ yambo -F -J -I -O