Molcas Forum

huangtf

Member

Registered: 2017-04-23

Posts: 18

[SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR

Dear all,

I try to run the calculation of CASPT2/ANO-RCC-VTZP (12,12) optimization for singlet NUN (nitrogen-uranium-nitrogen) molecule on the ground state (group=nosym and mem=4096 mb) employing serial Molcas 8.0 (v8.0.15-06-18) on the CentOS_6 system. The first loop stopped normally, however, as shown below, the second terminated on the half way. Please help me out with your invaluable suggestions.

--- Stop Module:  alaska at Sun Jun 18 03:19:45 2017 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: numerical_gradient at Sun Jun 18 03:19:46 2017 
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    OldFCM: iInter.ne.nInter .or. iInter.le.0                            ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 iInter,nInter=                    4                    3
--- Stop Module:  numerical_gradient at Sun Jun 18 03:19:46 2017 /rc= _INTERNAL_ERROR_ ---
Non-zero return code - check program input/output
Non-zero return code - check program input/output
--- Module auto spent 6 seconds 
Non-zero return code - check program input/output
--- Stop Module:  auto at Sun Jun 18 03:19:49 2017 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 19 minutes and 27 seconds 
--- Stop Module:  auto at Sun Jun 18 03:19:49 2017 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 19 minutes and 27 seconds 

Thanks a lot!

Best regards,
huangtf

Last edited by huangtf (2017-06-20 14:53:04)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR

I think that has been fixed long ago (even before 8.0, but apparently wasn't included there). The problem is probably that the molecule changes from linear (4 internal coordinates) to non-linear (3 internal coordinates). You could try adding "VarR" to the &GATEWAY input.

huangtf

Member

Registered: 2017-04-23

Posts: 18

Re: [SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR

Dear Ignacio,

Thank you for your kind and helpful suggestion, I've added "VarR" to the &GATEWAY input, and it works well.

Sincerely yours,
huangtf