search

sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
66 stars 36 forks source link

SHARC MOLCAS INTERFACE #101

Open prabhashmahata opened 7 months ago

prabhashmahata commented 7 months ago

Hi , I was trying to the results which is mentioned in the Tutorial . I did a single point calculation, which gives the Happy Landing status.

I am getting error during the Opt_Freq calculation. Few lines from tail end of MOLCAS.log file is as follows

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                          &ALASKA

                               only a single process is used
                   available to each process: 2.0 GB of memory, 1 thread?

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

StdIn_Name: Error in Line! [ process 0]: xquit (rc = 128): _INTERNALERROR abort: � --- Stop Module: alaska at Wed Feb 21 20:15:08 2024 /rc=_RC_INTERNALERROR --- *** files: xmldump

How can I resolve the issues.

Thanks , Prabhash

maisebastian commented 7 months ago

Dear Prabhash, This seems to be a Molcas-related issue. Optimally, you might want to post a question on the OpenMolcas forum, I recommend that you add the entire log script. From the information you have provided, it is not possible to determine the source of your error (OpenMolcas version, input used, etc)

Best, Sebastian

prabhashmahata commented 7 months ago

Hi Sebastian, I have attached my log file MOLCAS.log . Thanks, Prabhash

maisebastian commented 7 months ago

Hi Prabhash, this looks very strange. Apparently, there is some bug in your version of OpenMolcas. It does Seward once in the beginning, then RASSCF, MCLR, and ALASKA to compute the gradient, but then it fails to use the gradient to adjust the geometry and continue with the next iteration of your optimization. You can see this because it never calls Seward again after the first time, and there is no optimization progress table from Slapaf.

This is clearly a bug that you should report as issue in the OpenMolcas gitlab. You might also download a different, more stable OpenMolcas release version and try it with that.

Best, Sebastian