Molcas Forum

cxh19990601

Member

Registered: 2022-09-05

Posts: 3

Tinker Installation problem

Hello, I have a question. When I use the script get_tinker in the patch2tinker to get the tinker-6.3.3, there are some problems during the process.

pmestuff.f:54:25:
54|        call bsplgen (w, thetai1(1,1,i))
    |                     1
Error: Element of assumed-shape or pointer array passed to array dummy argument 'thetai' at (1)
pmestuff.f:60:25:

60|        call bsplgen (w, thetai1(1,1,i))
    |                     1
Error: Element of assumed-shape or pointer array passed to array dummy argument 'thetai' at (1)
pmestuff.f:66:25:
66|        call bsplgen (w, thetai1(1,1,i))
    |                     1
Error: Element of assumed-shape or pointer array passed to array dummy argument 'thetai' at (1)

How could I solve these problems?

Last edited by cxh19990601 (2022-11-07 12:55:02)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Tinker Installation problem

Use a more recent OpenMolcas version (where the patch has been updated) or an older compiler version.

cxh19990601

Member

Registered: 2022-09-05

Posts: 3

Re: Tinker Installation problem

Thanks for your reply! I download TINKER-8.10.2, But I don't know how to interface it with openmolcas. Does the job require any scripts？

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Tinker Installation problem

There's no interface for Tinker > 6.3.3.

cxh19990601

Member

Registered: 2022-09-05

Posts: 3

Re: Tinker Installation problem

Thanks, Ignacio. I have downloaded and Installed the OpenMolcas-V22.10, then Installed the TINKER successfully by get_tinker and the patch. But now I meet a problem during the process. During the QM/MM calculation, the process stoped at the following sentence:

++ ---------   Input file   ---------

>>> EXPORT MOLCAS_MOLDEN = ON

&GATEWAY
        tinker
        Basis   =       6-31g*
        Group   =       nosym
    RICD
END OF INPUT

>>> EXPORT MOLCAS_MAXITER = 200

>>> DO WHILE

  &SEWARD
  END OF INPUT

  &ESPF
          external
          tinker mulliken
  END OF INPUT

  >>> IF (ITER == 1)

    &SCF
          charge  = +1

  >>> END IF

  &RASSCF
          nactel  = 10 0 0
          ras2    = 10
          inactive= 91
          spin    = 1
   ciroot
   2 2
   1 2
   1 1
          rlxroot = 1
          lumorb
  END OF INPUT

  &SLAPAF
          iter    = 200
          RHIDden = 10 Angstrom
          cartesian
  END OF INPUT

>>> END DO

-- ----------------------------------

>>> EXPORT MOLCAS_MOLDEN = ON

--- Start Module: gateway at Tue Nov  8 01:51:08 2022 ---

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

                                              &GATEWAY

                                   only a single process is used
                       available to each process: 4.1 GB of memory, 4 threads
                                            pid: 256079
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

TINKER keyword found, run
/home/usr/software/OpenMolcas-v22.10/tinker/bin/tkr2qm_s test.xyz>test.Tinker.log

May I ask you how to solve this problem?

Last edited by cxh19990601 (2022-11-08 07:40:33)