Molcas Forum

milanrohatgi

Member

Registered: 2024-10-17

Posts: 1

SLAPAF stuck

I am pretty new to Molcas and quantum chemistry in general, but am trying to get a QM/MM package running. Unfortunately, my script seems to stall on the SLAPAF step. This is the last part of my .out file:

--- Stop Module: alaska at Tue Oct 22 06:51:20 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    saved to directory /arm/a-arm_fluorescence_search/test_ARM_input/arm_qmmm_test/qmmm_calc_test_91734/opt_hf_test_91734
--- Module alaska spent 1 minute 23 seconds ---

*** symbolic link created: INPORB -> test_opt_hf_91734.ScfOrb
--- Start Module: slapaf at Tue Oct 22 06:51:23 2024 ---

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

                                              &SLAPAF

             launched 32 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 5.5 GB of memory, 1 thread?
                                         master pid: 19460
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


     Gradient is translational variant!
     Gradient is rotational variant!


++       Slapaf input parameters:
         ------------------------

 Maximum number of iterations:               100
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 3.0E-03
 Convergence criterion on step/parameter<=: 3.0E-03
 Convergence criterion on energy change <=: 0.0E+00
 Parameters for step-restricted optimization
 Maximum step length (initial seed):       3.00E-01

 -RFO activated with parameters:
   Maximum number of data points used in RFO:      5

 -Optimization for minimum.
  Optimization method: RS-RFO.

 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.

 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Maximum number of points in Hessian update:  5

 -Improved QM/MM Hessian.
  Hidden atoms until  10.00 bohrs are included.

 -Relaxation will be done in approximate non-redundant Cartesian normal mode coordinates.

--

And my input file:

*template for HF optimization

>>> EXPORT MOLCAS_MOLDEN=ON
>>> COPY $InpDir/$Project.xyz $WorkDir
>>> COPY $InpDir/$Project.key $WorkDir
>>> COPY $InpDir/melacu63.prm $WorkDir

&GATEWAY
 tinker
 basis=3-21G
 group=nosym
 ricd

>>> EXPORT CONT=1
>>> EXPORT MOLCAS_MAXITER = 100
>>> Do while

&SEWARD
 DoAnalytical

&ESPF
 External = Tinker
 lamorok

&SCF
 Charge=1

&ALASKA

&SLAPAF
 cartesian
 rHidden = 10.0

>>> COPY $WorkDir/$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

A bunch of other files were created but aren't updated. Additionally, I can see on my system that slapaf.exe is still running. However, there seems to be no logging so it's hard for me to tell if any progress has been made at all. Please let me know if there is other information that might be helpful. Thanks!

Last edited by milanrohatgi (2024-10-23 03:26:42)

GJC

Member

Registered: 2024-06-13

Posts: 3

Re: SLAPAF stuck

Hello Milanrohatgi,

Please check the OpenMolcas version.

To perform QM/MM using OpenMolcas, you currently need the following branch:

https://gitlab.com/Molcas/OpenMolcas/-/ … type=heads

This should help resolve the issue.

Let me know if you need further assistance.

Best regards,

GJC