Run the program IIa: interactively

  In this section it is shown how to interactively execute an executable for the first time from a command line. To this end, the command `make' should have been successfully applied beyond others in the directory `qmc' before, such that the executable `dsgsahga.exe' and a symbolic link to `$HOME/qmc/TMP' denoted by `TMP' is contained there. The following lines show an example for a short test job:

[cd; cd qmc; make] /* optional */
cd TMP/tmp1
time dsgsahga.exe < $HOME/qmc/hrmuster_io.020208.00.nl.txt

In detail the following input is read:

time dsgsahga.exe << [EOF] /* s. qmc/hrmuster_io.020208.00.nl.txt */
00.01
21
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10.689
gitgsquad020208symz.dat
0
124325623
1.0
PHAGADAT.DAT
0.98
0.89
0.98
0.89
PHAASDAT.DAT
0.98
0.91
0.98
0.91
2.5
3.0
0.60
0.0
1.0
1.0
35.264389682754650
270.
15.27
0.139
3.00
3.1
2
3.1
2
2
gitgsquad020208symz.dta /* Letzte Inputzeile */
[EOF]

With termination of this QMC run the files below exist. Those which are characterized by the extension `000' are generated per PE (processing unit) and sequentially numbered:

• `MCINDEX.OUT.000' contains the mark up to which this PE has proceeded in the course of the QMC run. Of course, this does only interest if the QMC run is interrupted, e.g. breaks the run time which has been fixed before. Job control collects all these files by compressing them into `TMP/out/mcindex_all.gz.tar'.
• The files `QMC.OUT.*' contain the QMC results in a form to be accessible by a subsequent regression analysis in postprocessing. This is only of importance if the regression analysis cannot be performed at the QMC run itself because of the lack of an MPI implementation. Job control collects the data in `TMP/out/QMC_all.Z.tar'.
• A fairly high amount of output for testing is available in `TDSGSAHGA_OUTPUT39.000' and condensed to `TMP/out/dsgs_all.out39.Z.tar'.
• `akf.out.' contains data that arise from the calculation of the autocorrelation time which is not further stored, however.
• The electron positions after termination of the job are stored in `gitgsquad020208symz.dta.000' and condensed into `TMP/git.dta.gz.tar'.
• The file `qmcmpi.00.01' contains the unprocessed data whose processing by the regression analysis leads to the output `qmcmpi.00.01.r'. The latter comprises the final results of the optimization. Both are stored in `TMP/out/ausw/parseout/qmcmpi_all.gz.tar'.
• If the `make' utilizes the option `IO=b', the content of `stdout' per PE with all important results is collected in `DSGSAHGA_OUTPUT6.000' and further stored in `TMP/out/dsgs_all.out6.Z.tar'. In this case, the input occurs not via `stdin' but specifically for each PE separately via a file denoted by `DSGSAHGA_INPUT5.000' which is condensed into `TMP/out/dsgs_all.inp5.Z.tar'.
• The source code is contained in `RB.litot.f' and is stored in `TMP/out/RB_all.Z.tar'. Job cards control in `makeŽ by the macro `JOB' that in the case of a simultaneous start of two batch jobs the names do not conflict during simultaneous compilation. Otherwise, the temporary file `RB.litot.o' could lead to an erroneous termination.