MSI Scripts

The program language for DISCOVER is called BTCL. The following are scripts that have been written in BTCL language. Each of these scripts produces a list of values. The type of value is given in the name.

Provided that they can run in under 30 minutes these scripts can be invoked using

discovery < [script name]

All of these scripts should run in just a few minutes so you will not have the problems you are having with the submit.job file.

The scripts that you will need to use are

enk_output = generates a list of filenames, energies, and rms in the order of the file name. Output file: enkoutput

enk_energy = generates a list of energies in order of the file names. Output file: enkenergy

enk_rms = generates a list of rms values in order of the file name. Output file: enkrms

enk_file = generates a list of filenames in order. Output file: enkfile

Note: the order of the output in the above scripts is the same. Only enk_rms_1 and enk_rms_2 are different. Enk_rms_1 and enk_rms_2 are referenced to the lowest energy structure.

enk_rms_1 = generates a list of rms values referenced to the lowest energy structure. Required information: NAME of lowest energy file. The script will need to be modified using the vi editor to include this information. Output file: enkrms1

enk_rms_2 = generates a list of energies and rms values referenced to the lowest energy structure. Required information: NAME of lowest energy file. The script will need to be modified using the vi editor to include this information. Output file: enkrms2

Programs on chsfpc5

To bin energies run energy_bin. This also gives the file number of the minimum and maximum energy files. The input file for this program is the list of energies generated by enk_energy. This list is in the file enkenergy.

To bin rms values run rms_bin. This also gives the file number of the minimum and maximum rms file. The input file for this program is the list of rms values generated by enk_rms. The input file is called enkrms if you used the enk_rms MSI script described above.

To find the NAME of the minimum file use find_min. This program requires the list of file names generated by enk_file and the NUMBER of the minimum energy file obtained from energy_bin.

IMPORTANT CHANGE! THE PROGRAM energy_sort is not available. Instead use the UNIX command sort

sort -k1 -n < enkrms2 > enkrms2.sort

-k gives the field which is to be sorted. In this case, energy is the first field and so this sorts on energy. The resulting file enkrms2.sort will be appropriately sorted and referenced to the lowest energy file.