Molcas Forum

venchint

Member

Registered: 2021-12-27

Posts: 2

QM/MM Calculation with Tinker

I'm attempting to replicate a QM/MM calculation that was done with OpenMolcas and Tinker, but my calculation seems to hang when it reaches the first SLAPAF module. In particular it will seem to read all the SLAPAF parameters, and then proceed to seemingly do nothing else. The next line in the output I would expect is "Found  5507 hidden atoms.", but this is where the calculation will hang. The reason why I believe there is something wrong going on here is that the entire reference calculation took around 9 hours to complete while my calculation has been running for at least 48 hours and is still on this same module. Both the calculations are using only 1 processor and same amount of memory. I'm unclear as to what could possibly be wrong here. I've compared the values logged for the previous modules and they do match up for both calculations.

I'm using version: 21.10 and tag: 113-g53b13bb
The calculations I'm referencing used version 8.1 and patch level 160204-1800

Here is the input file that I am using which is the same as the reference calculation input file.

&Gateway
 Basis set
 C...... / MM
 C1           2.910000    9.450000   -1.310000  Angstrom
 Charge =    -0.009400
 End of Basis
 Basis set
 * Rest of basis set is not shown...

* template to be used for the initial HF optimization

> EXPORT MOLCAS_MOLDEN=ON

> COPY $InpDir/$Project.xyz $WorkDir
> COPY $InpDir/$Project.key $WorkDir
> COPY $InpDir/melacu63.prm $WorkDir

> EXPORT CONT=0

>   export MOLCAS_MAXITER = 100
>   Do   while

   &SEWARD
   &ESPF
    External = Tinker
    lamorok
   &SCF
     Charge = +1
   &ALASKA
   &SLAPAF
    cartesian
    rHidden = 10.0

> COPY $Project.xyz $InpDir/$Project.Final.xyz

> EXPORT EST=00$CONT
> If ( -FILE $Project.$EST )
> COPY $WorkDir/$Project.$EST $InpDir
> EndIf

> EXPORT EST=0$CONT
> If ( -FILE $Project.$EST )
> COPY $WorkDir/$Project.$EST $InpDir
> EndIf

> EVAL CONT=$CONT+1

>   EndDo