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wangenau

Member

Registered: 2023-01-09

Posts: 1

Invalid memory reference in MCLR

Hello there,

recently I tried to do a geometry optimization using MCPDFT on a rather large molecule (Mo3S13).
But I encounter a problem in the SLAPAF step that invokes MCLR, resulting in an invalid memory reference.

The same input file has been proven to work for a smaller molecule.
Do any of you have an idea what the culprit could be? The respective input file and output can be found below.
Many thanks in advance!

Input script:

&GATEWAY
  xbas = cc-pVTZ-DK
  ricd
  xyz
    16

    MO             -0.79      -1.37       0.01
    MO             -0.79       1.37       0.01
    MO              1.58       0.00       0.01
    S              -0.00       0.00       1.80
    S              -1.75      -3.04       1.47
    S              -1.75       3.04       1.47
    S              -2.01      -3.49      -0.54
    S              -2.01       3.49      -0.54
    S               4.03       0.00      -0.54
    S               3.51       0.00       1.47
    S               1.45       2.51       0.11
    S               1.45      -2.51       0.11
    S               0.96       1.67      -1.67
    S               0.96      -1.67      -1.67
    S              -1.92       0.00      -1.67
    S              -2.90       0.00       0.11

>> DO WHILE

&SEWARD
  doanalytical
  relativistic = R02O02

>> IF (ITER = 1)

&RASSCF
  fileorb = molcas.selorb.h5
  spin = 1
  charge = -2
  rasscf = 2 2

>> END IF

&RASSCF
  fileorb = $WorkDir/$Project.rasscf.h5
  spin = 1
  charge = -2
  rasscf = 2 2

&MCPDFT
  ksdft=T:PBE
  spin = 1
  charge = -2
  grad

&SLAPAF

>> ENDDO

Output excerpt:

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

                                              &SLAPAF

                                   only a single process is used
                       available to each process: 64 GB of memory, 8 threads
                                            pid: 3054268
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
--- Stop Module: slapaf at Thu Dec 22 18:12:51 2022 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: molcas.slapaf.h5 xmldump
    saved to directory molcas_mcpdft

*** symbolic link created: INPORB -> molcas.RasOrb
--- Start Module: alaska at Thu Dec 22 18:12:51 2022 ---

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

                                              &ALASKA

                                   only a single process is used
                       available to each process: 64 GB of memory, 8 threads
                                            pid: 3054271
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Thu Dec 22 18:12:51 2022 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
    saved to directory molcas_mcpdft

*** symbolic link created: INPORB -> molcas.RasOrb
--- Start Module: mclr at Thu Dec 22 18:12:51 2022 ---

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

                                               &MCLR

                                   only a single process is used
                       available to each process: 64 GB of memory, 8 threads
                                            pid: 3054274
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 No .RLXPT2  or MCKINT  , I hope that is OK
 Seward mode is assumed, reading perturbation from ONEINT  
 OrdInt status: non-squared

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7f856c06fbef in ???
#1  0x4d6f1e in iabnus_
#2  0x4d778c in iabnum_
#3  0x4d9695 in cntost_
#4  0x4db0f5 in cnford_
#5  0x4db86f in csfinf_
#6  0x4a85ba in detctl_
#7  0x45580f in inpctl_mclr_
#8  0x4067ab in mclr_
#9  0x4064c6 in main
--- Stop Module: mclr at Thu Dec 22 18:12:52 2022 /rc=-11 ---
*** files: xmldump
    saved to directory molcas_mcpdft
--- Module mclr spent 1 second ---

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

Also posted to https://gitlab.com/Molcas/OpenMolcas/-/issues/397

Last edited by wangenau (2023-01-10 10:22:23)