BAD TERMINATION during scan

[Alexandre Voute]

Hello,

I have an issue with a PES scan along a coordinate using CASSCF (aka MULTI). The input is attached.

The job simply runs without problems for some time but is eventually interrupted with a BAD TERMINATION (exit code 134, terminated by abort signal i.e. 6). The error is reported on stdout and stderr (see below) but not in the output file.

I ran this job twice and the error appeared during iteration #47 both times.

Does anybody know or see what is wrong here?

Best regards,

Alexandre Voute

command:

molpro test_scan_casscf-11e12o_cc-pvdz_220121-122419.inp -o test_scan_casscf-11e12o_cc-pvdz_220121-122419.out --no-xml-output -m 1024 -n 16 &

stdout:

===================================================================================

=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 439449 RUNNING AT lac24-27
=   EXIT CODE: 134
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)

This typically refers to a problem with your application.

stderr:

terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfilerOe78m
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfileFVmVkd
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfileaZeKmh
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfilebIEv37
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfileCNZeC4
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfile7OiM2S
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfilebEjZDY
terminate called after throwing an instance of 'std::runtime_error'
  what():  Cannot open cache file tmpfile8rjtuN

[Peterson, Kirk]

Hi,

 

you're not running out of disk space are you?  I only ask since I note your scratch directory is set to just /tmp

 

regards,

 

-Kirk

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[Alexandre Voute]

Dear Kirk,

Thank you for your answer. It was indeed helpful to mention that the scratch directory here is the default /tmp.

After checking how our filesystem is organized in the computer we are using (with df -h and df-h /tmp), it turns out that the files in the /tmp directory are not stored in the largest data storage disk but in some other one which is smaller and has less available space.

I now run molpro -d /path/to/proper/location -W /path/to/proper/location -I /path/to/proper/location (I created a .molprorc file in my home directory for simplicity). With this, the program does not complain anymore and the scan successfully manages to terminate properly.

Thank you!

Best regards,

Alex

[Peterson, Kirk]

great!  Glad it now all works out.

 

best regards,

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