Page 1 of 1

Request help in tracing error

Posted: Sun Dec 06, 2020 10:44 am
by neel14
I am running with chem_opt=202. The run completes successfully but has these outputs in the rsl.out files. I haven't been able to find the reason for these outputs. Have looked at the modules but not sure why these should occur. Kindly provide your insights. Please see line #25629 and #25646 of attachment.

Code: Select all

 fm(           1           1 )=   1.000000      outside fn,1 - activate err22
*** module_cmuaq_bulk, aubr aqintegr1 -- svode failed, istate =          -1

Re: Request help in tracing error

Posted: Mon Dec 07, 2020 9:59 pm
by jordanschnell
Hi Neeldip,

See these lines in module_cmu_dvode_solver.F, which contains the subroutine dvode, the double precision ODE solver called from module_cmu_bulkaqchem.F

! in the output, istate has the following values and meanings.
! 1 means nothing was done, as tout was equal to t with
! istate = 1 in the input.
! 2 means the integration was performed successfully.
! -1 means an excessive amount of work (more than mxstep
! steps) was done on this call, before completing the
! requested task, but the integration was otherwise
! successful as far as t. (mxstep is an optional input
! and is normally 500.) to continue, the user may
! simply reset istate to a value .gt. 1 and call again.
! (the excess work step counter will be reset to 0.)
! in addition, the user may increase mxstep to avoid
! this error return. (see optional input below.)

It looks as though you should be ok, though it's possible these warnings would go away if you decreased the time step. I know yours is 6*DX, though it may just not be enough.


Re: Request help in tracing error

Posted: Tue Dec 08, 2020 1:36 pm
by neel14
Hi Jordan,

Thanks for your time and suggestion with the time step. I found that the other one "fm( 1 1 )= 1.000000 outside fn,1 - activate err22" is coming from module_mixactivate.F in phys, line #2103 or line #2468. Not sure which one though.