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CASTEP Error abort handling
An abnormal or premature exit from a CASTEP run can have three causes.
1. CASTEP has detected an error of some kind and chosen to perform a controlled abort of
the run. This may occur if
1. There is a syntax or other error in your input files
2. some condition has occurred during the run which prevents it from continuing.
This might be a check on the validity of the physics assumptions or a
computational constraint.c)
3. CASTEP has requested an action of the operating system (via the Fortran
run-time library) which has returned a failure status to CASTEP
2. The operating system has chosen to terminate the CASTEP run and killed it. In a batch
system this may be because it exceeded some system resource or queue cputime limit.
3. There is a bug in CASTEP and the process, or one of the parallel processes has terminated
with a "segmentation violation" or "bus error" signal (UNIX and Linux) or "access
violation" (windows).
When trying to understand the cause of the error it is important to work out which of the above
three cases has occurred. In case (1) CASTEP
always writes a (hopefully) explanatory error
message into one of its stderr files. The have names of the form
<seedname>.nnnn.err where
<seedname> is the root name of your castep run, and nnnn is a 4-digit integer showing which
parallel process issued the error message (always 0001 for a serial run). They are deleted on a
normal end-of-run exit. If any of these files contains an informational message that proves that
CASTEP chose a controlled abort. If on the other hand all of the
<seedname>.nnnn.err files are
empty that proves that the running CASTEP processes were killed externally, either because of an
operating system action (case 2) or a bug (case 3).
Further diagnosis: Cases (2) and (3)
To understand these cases you should look at the logfiles written by the batch job manager (if you
are using one) which should contain some information on the reason for aborting the run. These
can sometimes be verbose and cryptic; it is usually best to study the output logs of a
successful run
and to look for differences. You may well have to ask your systems staff to interpret these for you.
A further indication of an external abort is the presence of "core" files, which are dumped on a
signal. These can sometimes be useful to a guru in further diagnosis of a bug.
Running out of memory
This is such a common error with plane-wave calculations that it merits a section of its own.
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