error: QM call not successful while running the test job

[sabari-nathan1]

I Installed sharc4.0. I was trying to run the test job which is having the molpro interface (test 20). But the job is not finishing. it showing like the QM call was not successful. But when i look into the scratch directory i see all the molpro output files. The output files of molpro have proper termination.

output.log

MOLPRO.log

when i try to run the tests for wfoverlap its also showing error.

[maisebastian]

Dear Sabarinathan,
it looks like these are two independent issues, because the MOLPRO_curvature test does not use wfoverlaps.

For the MOLPRO job, ideally, you should send me all relevant files (as a zip, either here via some file sharing or via email):
RUNNING_TESTS/MOLPRO_curvature/
/* (seems to be /home/sanjaykumar/test5/)

This is because a SHARC trajectory involves several programs and thus several places where the important error message might be. For you, the following hierarchy occurs:

• tests.py
• sharc.x
• SHARC_LEGACY.py
• SHARC_MOLPRO.py
• molpro.exe
  My expectation is that somehow the Molpro executable was not found, because your last screenshot shows a Runtime of only 3 sec and an error code of 1.

Best,
Sebastian