If a remote CASTEP job fails
Materials Studio verifies most of the data and settings required to perform a CASTEP job before it starts. If it cannot start the job, this generates error messages detailing the reasons.
However, sometimes jobs may fail for reasons that Materials Studio cannot verify before starting the job. In such cases, an error message giving more detailed
information appears in the [seedname].castep file produced by the job or in the project log file. Other files stored in the job directory on the server, for example, Castepexe.log, may also
contain further clues. To view the server-side files, you can use the
Remote Gateway Web Page facility of the
Job Explorer.
You cannot access a Remote Gateway Web Page for Linux SSH gateways. If you need files from completed, stopped, or failed jobs, you must access them through the file system on the Linux SSH gateway machine itself.
You cannot access a Remote Gateway Web Page for 3DEXPERIENCE Cloud jobs.
Below is a list of the most common reasons for CASTEP jobs to fail. It may help you to identify and fix any problems you have with your remote CASTEP jobs. For generic reasons for remote job failures, see If a remote job fails.
Select View | Project Log from the menu bar to see if any error or warning messages have been reported.
Common reasons for a CASTEP job to fail to start
Server-side problems
- Parallel CASTEP job fails with Error writing ... message under Linux.
Depending on the options selected, CASTEP may use significant amounts of disk space to store scratch files. Each node creates scratch files during the execution of a parallel CASTEP job. CASTEP uses the value of the environment variable
GATEWAY_TMPas the location to use to save these files.<MS_INSTALL>/etc/Gateway/ms_vars.sbddefines this variable, you can change its value using the Remote Gateway Web Page. Ensure that the location that to use on each node points to a file system with at least 1 GB of free space.The
./tmpsetting forGATEWAY_TMPcorresponds to using the common file space on the head node, in the actual job directory, to store the temporary files. This setting can have a detrimental effect on the performance of Linux clusters.An additional problem may occur if you define the
GATEWAY_TMPas a location on a shared disk resource that is NFS mounted from the nodes. Mount the NFS in a synchronous mode using hard mounts.
It is important to identify the reason for the failure of a CASTEP job before taking any action.
In most cases, the error message produced gives a good indication of the reason for the failure. If the error message indicates that the job
failed, but does not provide specific reasons, review the [seedname].castep file produced by the job or the project log.