Molcas Forum

1sVishnu_sk

Member

Registered: 2024-10-30

Posts: 5

Bad length in grads file

&GATEWAY
  coord 
  10
  
  S1   -0.8543   -0.6262    0.5724
  S2    0.8542   -0.6263   -0.5724
  C3   -1.8570    0.6262   -0.2633
  C4    1.8571    0.6262    0.2633
  H5   -1.3583    1.5989   -0.2396
  H6   -2.8149    0.7197    0.2558
  H7   -2.0550    0.3337   -1.2980
  H8    1.3585    1.5988    0.2396
  H9    2.8149    0.7195   -0.2559
  H10    2.0551    0.3336    1.2979
  basis = ANO-RCC-VDZ
  Group=Nosym
  Constraints
  S = Bond S1 S2
  Value 
  S = 2.67 angstrom
  End of Constraints
>>> Export MOLCAS_MAXITER=100
>>> Do while

 &SEWARD
 &SCF ; Title="H2O minimum optimization"; KSDFT=B3LYP
 &SLAPAF
>>> EndDo

                                              &SLAPAF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 1 thread?
                                             pid: 51936
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: Bad length in GRADS file                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: slapaf at Mon Nov  4 16:46:24 2024 /rc=-6 ---
*** files: xmldump
    saved to directory /home/vikunu/HSB@lab/DMDS_PES/DFT

>>> END DO

.########################.
.# Non-zero return code #.
.########################.

    Timing: Wall=11.34 User=9.02 System=1.99

what should i do?

Last edited by 1sVishnu_sk (2024-11-04 12:26:07)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Bad length in grads file

Maybe update your OpenMolcas, or clean up the scratch directory? It works for me. It doesn't converge, but I don't get that error; with Kriging it does converge.

PS. One of the reasons I never use the "Title" keyword is that it's too easy to forget changing it and then it becomes worse than no title