Molcas Forum

rachelswank

Member

Registered: 2025-10-08

Posts: 3

Gateway Non-zero return code error

Hello all,

I am new to Molcas and experiencing an error with Gateway. I am working through a SHARC tutorial and the SHARC parts do not seem to be an issue, this appears to be a problem purely with MOLCAS. I am also working alongside another person and they received no error and everything works fine. I also tried to use verbose output to get more information, but I didn't see anything new.

In the tutorial, a set of initial conditions with input files are created based on a template (provided by SHARC) for the SHARC-Molcas interface. Here is the input file that was generated for the first initial condition:

6
Initial condition ICOND_00000/
C -0.00000000 -0.00001786 0.06665206
N -0.00000000 -0.00000475 2.47213136
H 1.77721542 -0.00001038 -0.94444607
H 1.62621134 0.00002335 3.47340387
H -1.62621133 -0.00001559 3.47340387
H -1.77721542 0.00002523 -0.94444607
unit bohr
states 4 0 3
init
savedir ./SAVE/

SOC
DM      

Here is the MOLCAS.out file with the Gateway error for the first initial condition:

                    ***************************************

               1 C1            2 N2            3 H3            4 H4            5 H5            6 H6
    1 C1       0.000000
    2 N2       2.405480        0.000000
    3 H3       2.044704        3.851168        0.000000
    4 H4       3.774986        1.909740        4.420429        0.000000
    5 H5       3.774986        1.909740        5.576801        3.252423        0.000000
    6 H6       2.044704        3.851168        3.554431        5.576801        4.420429        0.000000

                    *******************************************
                    *    InterNuclear Distances / angstrom    *
                    *******************************************

               1 C1            2 N2            3 H3            4 H4            5 H5            6 H6
    1 C1       0.000000
    2 N2       1.272925        0.000000
    3 H3       1.082011        2.037951        0.000000
    4 H4       1.997636        1.010591        2.339190        0.000000
    5 H5       1.997636        1.010591        2.951116        1.721108        0.000000
    6 H6       1.082011        2.037951        1.880924        2.951116        2.339190        0.000000

                    **************************************
                    *    Valence Bond Angles / degree    *
                    **************************************
                          Atom centers                 Phi
                      2 N2       1 C1       3 H3       119.64
                      2 N2       1 C1       6 H6       119.64
                      3 H3       1 C1       6 H6       120.73
                      1 C1       2 N2       4 H4       121.62
                      1 C1       2 N2       5 H5       121.62
                      4 H4       2 N2       5 H5       116.76

           ***************************************************************
           *              Valence Dihedral Angles / degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta
           3 H3       1 C1       2 N2       4 H4        119.64   121.62     0.00
           3 H3       1 C1       2 N2       5 H5        119.64   121.62  -180.00
           4 H4       2 N2       1 C1       6 H6        121.62   119.64  -180.00
           5 H5       2 N2       1 C1       6 H6        121.62   119.64     0.00
--


            Nuclear Potential Energy             38.87375138 au

--- Stop Module: gateway at Sun Oct  5 11:51:25 2025 /rc=_RC_ALL_IS_WELL_ ---

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


Aborting...

Thank you in advance for any help or suggestions!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Gateway Non-zero return code error

It looks like a faulty installation... Do you have any .err file? Are you using the same pymolcas version in both cases (or at least a recent one, check with "pymolcas -v")? What are the contents of your $MOLCAS/data directory?

rachelswank

Member

Registered: 2025-10-08

Posts: 3

Re: Gateway Non-zero return code error

A file called QM.err was created, but it is blank.

In both cases, the pymolcas version is py2.29. 

Contents of the $MOLCAS/data directory:

abdata       cht3.prgm     functionals.txt  info.txt           localisation.prgm  mpprop.prgm              rasscf.prgm        slapaf.prgm
alaska.prgm  cpf.prgm      gateway.prgm     inporb_files.prgm  loprop.prgm        mpssi.prgm               rassi.prgm         surfacehop.prgm
averd.prgm   dmrgscf.prgm  genano.prgm      inputs.tpl         mbpt2.prgm         mrci.prgm                rcodes.txt         symmetrize.prgm
banner.txt   dynamix.prgm  global.prgm      isotope_data.txt   mckinley.prgm      mula.prgm                rhodyn.prgm        vibrot.prgm
caspt2.prgm  espf.prgm     grid_it.prgm     keyword.db         mclr.prgm          nevpt2.prgm              rpa.prgm           wfa.prgm
casvb.prgm   expbas.prgm   guessorb.prgm    keyword.xml        mcpdft.prgm        numerical_gradient.prgm  rysrw
ccsdt.prgm   extf.prgm     gugaci.prgm      landing.txt        modalias.txt       poly_aniso.prgm          scf.prgm
chcc.prgm    false.prgm    gugadrt.prgm     last_energy.prgm   MolGUI.prgm        qmstat.prgm              seward.prgm
check.prgm   ffpt.prgm     guga.prgm        level.prgm         motra.prgm         quater.prgm              single_aniso.prgm

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Gateway Non-zero return code error

Is that the actual $MOLCAS being used? It should match the directory listed as "Molcas" in the log file:

  |              Project:
  |       Submitted from:
  |         Scratch area:
  |      Save outputs to:
  |               Molcas:

Are you both using the same installation? Or at least the same machine? In that case, you can compare the outputs of "pymolcas -env".

Did you compile/install OpenMolcas yourself or was it done by IT personnel or something? If you have access to the build directory where it was compiled, try running "pymolcas verify 000" there.

rachelswank

Member

Registered: 2025-10-08

Posts: 3

Re: Gateway Non-zero return code error

The path for the $MOLCAS variable and the path listed for Molcas in the log file are the same.

We both used the same compiler, although we are using different machines and different installations. Everything else is also the same when we compare the outputs of "pymolcas -env".

I compiled and installed OpenMolcas myself. Here is the content of the log file from running "pymolcas verify 000" in the build directory:

1:standard:000 OK
----------

*Failed critical tests* 0
~                                    

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Gateway Non-zero return code error

Anything "exotic" in your system? Is it a native Linux, or Windows/Mac? Are the filesystems (where $MOLCAS is located, where you're running the calculation, where $WorkDir is located) local or network-mounted? Are they encrypted?

To be clear, the error is probably occurring within the pymolcas wrapper, and not in the compiled Fortran executables. Anything remarkable in the Python versions?