chem cryst
CRYSTALS Software
University of Oxford

The Crystals code (over 1/3 million lines of FORTRAN, 26,000 lines of C++, and 28,000 lines of SCRIPTS) has been seriously overhauled to add the new Windows interface. Inevitably problems will crop up in rarely used routines and in situations that we haven't yet tested. By enrolling the help of users to help us to reproduce and fix these problems, we can rapidly make the program more robust for the rest of the community.

The new Windows version of CRYSTALS can be particularly difficult to debug because if there is an unhandled error in the underlying FORTRAN code which causes a crash, the whole program disappears from the screen, leaving no trace of what went wrong.

Fortunately, CRYSTALS writes several log and listing files while it is running and these can usually be used to identify the problem.

The log file

If you were typing in commands, or using commands from a file with a #use instruction, or runing a script, then the commands which preceeded the crash will be found in bfile.log in the working directory. Many problems can be caused by badly written scripts, often by INSERTing or STOREing too much text in the SEND command buffer. We will solve this shortly by adding extra checking to the SCRIPT processor code.

The monitor file

This file shows a brief summary of progress, it is virtually equivalent to the text appearing on the screen.
The first file is named bfile#00.mon, the next bfile#01.mon, bfile#02.mon, up to bfile#99.mon.

The listing file

This file starts as bfile#00.lis and follows the same numbering scheme as the monitor file. It provides a much more detailed output than that sent to the screen, including details of files being opened and closed.

The gui error log

Named script.log, this file records any errors in commands sent to the GUI.

If none of these files helps to narrow down the problem, and if it is reproducible, then send in a bug report form with a description of the problem.

Thanks for your help.