Molcas Forum

angeloraymondrossi

Member

Registered: 2024-04-04

Posts: 17

Bug in DYNAMIX ?

Hello,

Could you please help me with a "bug" in DYNAMIX?

Here is the EXACT input file from the documentation that I used:

&GATEWAY
 COORD
 6
 Angstrom
 C  0.00031448  0.00000000  0.04334060
 N  0.00062994  0.00000000  1.32317716
 H  0.92882820  0.00000000 -0.49115611
 H -0.92846597  0.00000000 -0.49069213
 H -0.85725321  0.00000000  1.86103989
 H  0.85877656  0.00000000  1.86062860
 BASIS= 3-21G
 GROUP= nosym

>> EXPORT MOLCAS_MAXITER=1000
>> DOWHILE

&SEWARD

>> IF ( ITER = 1 )

&RASSCF
 LUMORB
 FileOrb= $Project.GssOrb
 Symmetry= 1
 Spin= 1
 nActEl= 2 0 0
 Inactive= 7
 RAS2= 2
 CIroot= 3 3 1

>> COPY $Project.JobIph $Project.JobOld

>> ENDIF

&RASSCF
 JOBIPH; CIRESTART
 Symmetry= 1
 Spin= 1
 nActEl= 2 0 0
 Inactive= 7
 RAS2= 2
 CIroot= 3 3 1
 MDRLXR= 2

>> COPY $Project.JobIph $Project.JobOld

&ALASKA

&DYNAMIX
 VELVer
 DT= 10.0
 VELO= 3
 THER= 2
 TEMP=300
 HOP= 1

>> END DO

Information about OpenMolcas Version:
==============================

           *************************************************
           * pymolcas version py2.29                       *
           *   build c0481229b6f3f65ed2c83878be511d3d      *
           *   (after the EMIL interpreter by V. Veryazov) *
           *************************************************

configuration info
------------------

Host name: debian12 (Linux)
C Compiler ID: GNU
C flags: -std=gnu99 -fopenmp
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_;_MOLCAS_MPP_;_GA_
Parallel: ON (GA=ON)


   --------------------------------------------------------------------------------
  |
  |             Project: h2n-ch2
  |      Submitted from: /home/rossi/Downloads/workshop/OpenMolcas-projects/h2n-ch2
  |        Scratch area: /home/rossi/scratch/Molcas/h2n-ch2
  |     Save outputs to: /home/rossi/Downloads/workshop/OpenMolcas-projects/h2n-ch2
  |              Molcas: /home/rossi/Downloads/workshop/OpenMolcas/build
  |
  | Scratch area is NOT empty
  |
  |      MOLCAS_DRIVER = /home/rossi/Downloads/workshop/OpenMolcas/build/pymolcas
  |      MOLCAS_MOLDEN = ON
  |      MOLCAS_NEW_WORKDIR = YES
  |      MOLCAS_NPROCS = 6
  |      MOLCAS_REDUCE_PRT = YES
  |      MOLCAS_SOURCE = /home/rossi/Downloads/workshop/OpenMolcas
  |      MOLCAS_STRUCTURE = 0
  |
   --------------------------------------------------------------------------------

Error from bottom of log file
=====================

maximal available memory for Molcas = 11999999952
MEMORY ERROR: some memory allocations are not released!
C_GetMem Calling parameters: ('FINISH ','TERM   ','REAL   ',140736485787911,0)
---------------------------------------------------------------------------------------------
  Nr.    Label          Type            Offset          Length     Atime          Address
---------------------------------------------------------------------------------------------
  1     M2DIA           REAL           4868680            24        1700        [0x55e0c00aa420]
  2     L2DIA           REAL           4868676            24        1701        [0x55e0c00aa400]
---------------------------------------------------------------------------------------------
Maximal available memory for Molcas = 11999999952
MEMORY ERROR: some memory allocations are not released!
C_GetMem Calling parameters: ('FINISH ','TERM   ','REAL   ',140733674737335,0)
--- Stop Module: rassi at Mon Jun 17 09:42:35 2024 /rc=_RC_MEMORY_ERROR_ ---
*** files: h2n-ch2.rassi.h5 xmldump
    saved to directory /home/rossi/Downloads/workshop/OpenMolcas-projects/h2n-ch2
--- Module rassi spent 2 seconds ---

>>> END DO

.#################################################.
.# Calculation terminated due to memory problems #.
.#################################################.

I have enough memory and this is the parallel version, but the scalar version crashes too.

The crash comes after two iterations:

     time          Epot                                              Ekin                 Etot
    0.00  -9.312595159226E+01   5.248237392789E-03  -9.312070335487E+01  -9.385943974927E+01  -9.353691958076E+01  -9.312595159226E+01
   10.00  -9.316226431762E+01   6.925180696926E-03  -9.315533913692E+01  -9.386119085681E+01  -9.351251681969E+01  -9.316226431762E+01

Without "HOP= 1", DYNAMIX runs OK.

Can you please help me to fix this problem?

On a note about documentation, the discussion of hopping capability for DYNAMIX is sparse.  For example, what algorithm is used for hopping?  Is it the algorithm the same as in SURFACEHOP? 

I appreciate any help you can provide to get DYNAMIX working with HOP= x

Kind regards,

Angelo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Bug in DYNAMIX ?

It looks like a bug in RASSI. Try with MOLCAS_REDUCE_PRT = NO

angeloraymondrossi

Member

Registered: 2024-04-04

Posts: 17

Re: Bug in DYNAMIX ?

Hello,

Thanks so much for your quick response!  "export MOLCAS=MOLCAS_REDUCE_PRINT=NO" worked!  I got output ... HOOOORAY!.  I didn't specify "SOLVED" because you indicated it was a BUG.

Anyway thanks so much.

Warm regards,

Angelo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Bug in DYNAMIX ?

It should be fixed in https://gitlab.com/Molcas/OpenMolcas/-/ … quests/690