SHARC-Openmolcas test job failure

[maheshgiitdh]

Dear SHARC developers,

I recently installed SHARC and tried to run some test jobs with OPENMOLCAS interface. But all of them gave error as "Job did not finish successfully. Error code: 1".

The error in output.log file is " QM call was not successful, aborting the run Error code: 21"

I inspected all the molcas.output files in scratch directory, which are completed without any error and "happy landing"

At the end of QM.log corresponding to MOLCAS_DDR job, for instance, following errors have detected.

Starting the job execution START: /iitdh/faculty/maheshg/SCR/WORK/master 2024-07-10 18:29:13.126840 "/iitdh/faculty/maheshg/Programs/Molcas/Install/bin/pymolcas MOLCAS.input" FINISH: /iitdh/faculty/maheshg/SCR/WORK/master 2024-07-10 18:29:33.611353 Runtime: 0:00:20.484513 Error Code: 0

======================================== || || || All Tasks completed! || || ||

Error Codes:

master          0       grad_1_1        0       grad_1_2        0       grad_3_1        0
    nacdr_1_1_1_2   0

Reading /iitdh/faculty/maheshg/SCR/WORK/master/MOLCAS.out DM element not found! 1 1 1 0 Found correct RASSI run, but too few matrix elements!

I am having the above error with the latest versions and OPENMOLCAS and SHARC.

Here, I have also attached the .out and .log files corresponding to the MOLCAS_DDR test job.

output.log QM.log MOLCAS_grad_1_1.txt MOLCAS_grad_1_2.txt MOLCAS_grad_3_1.txt MOLCAS_master.txt MOLCAS_nacdr.txt

Could you please help me to solve the issue.

Thank you very much for your time.

Mahesh