Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

Problem with bashrc

Dear developers and users,

my problem seems not to be directly related to the program, but indirectly ?!

Usually I start OpenMolcas with the ".bashrc"-script, namly
--------------------------------------------------------------
...........

#OpenMolcas MKL, no grid_it
export MOLCAS=/home/kernel20/build

#OpenMOLCAS08 internal: Lapack ; no grit_it
export MOLCAS08=/home/kernel20/chemie/OM_03022021/build

#OpenMolcas-21_QCMAQUIS, no grid_it
export MOLSCINE=/home/kernel20/SCINE/build

......................
-------------------------------------------------------------

but when I use the bin-directory the program fails. I should mention that during the installation I used the above mentioned dir as "..prefix"
Why it doesn't work and it works only, when I go directly to the build dir ?

Of course it is possible to start the calculations from this dir, but it is more convenient to use the bin - directory, where I have done all the calcs so far.
But now, this doesn't work anymore !
It is this matter, because I have 3(!) OpenMolcas installations ?

As an example I send you the  the "004.input" test file from the DMRG-  QCMaquis direcrories.

"bin"
------------------------------------------------------------------------------------------------------------------

           *************************************************
           * pymolcas version py2.21                       *
           *   build 4220f0d0f8829b69a0bb7c60de142b4c      *
           *   (after the EMIL interpreter by V. Veryazov) *
           *************************************************

configuration info
------------------
Host name: Rob (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_
Parallel: OFF (GA=OFF)


   -----------------------------------------------------------
  |
  |           Project: 004
  |    Submitted from: /home/kernel20/SCINE/bin
  |      Scratch area: /tmp/004
  |   Save outputs to: /home/kernel20/SCINE/bin
  |            Molcas: /home/kernel20/build
  |
  | Scratch area is empty
  |
  |         MOLCAS08 = /home/kernel20/chemie/OM_03022021/build
  |    MOLCAS_DRIVER = /home/kernel20/SCINE/build/pymolcas
  |    MOLCAS_NPROCS = 1
  |    MOLCAS_SOURCE = /home/kernel20/OpenMolcas
  | MOLCAS_STRUCTURE = 0
  |
   -----------------------------------------------------------

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

>>> RM -FORCE TEST_QCMAQUIS

>>> IF ($MOLCAS_DRIVER == UNKNOWN_VARIABLE)

  >>> EXPORT MOLCAS_DRIVER = molcas

>>> END IF

>>> SHELL $MOLCAS_DRIVER have_feature qcmaquis || touch TEST_QCMAQUIS

>>> IF (-FILE TEST_QCMAQUIS)

  >>> EXIT 36

>>> END IF

&GATEWAY
 coord
 7
 dioxelanone
 C            0.602726        0.084406        0.000060
 O            1.835414        0.159427        0.000266
 O           -0.255736       -1.124202       -0.000709
 O           -1.463433       -0.205181       -0.000021
 C           -0.621969        0.994382        0.000670
 H           -0.756285        1.606063       -0.896949
 H           -0.756196        1.604983        0.899037
 basis=sto-3g
 group=NOSYM

>>> DO WHILE

  &SEWARD

  &DMRGSCF
  ActiveSpaceOptimizer=QCMaquis
  DMRGSettings
    nsweeps            =   4
    max_bond_dimension =  50
    conv_thresh        = 1e-6
    truncation_final   = 1e-7
    ietl_jcd_tol       = 1e-8
  EndDMRGSettings
  OOptimizationSettings
   inactive=16
   RAS2=6
   SOCC
   2,2,0,2,0,0
  EndOOptimizationSettings

  &ALASKA

  &SLAPAF

>>> END DO

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

>>> RM -FORCE TEST_QCMAQUIS

>>> IF ($MOLCAS_DRIVER == UNKNOWN_VARIABLE)
(Skipped)

>>> SHELL /home/kernel20/SCINE/build/pymolcas have_feature qcmaquis || touch TEST_QCMAQUIS

>>> IF (-FILE TEST_QCMAQUIS)

>>> EXIT _RC_NOT_AVAILABLE_

.##################################.
.# Requested module not available #.
.##################################.

"build":
------------------------------------------------------------------------------------------------------------------
.......
......

 &DMRGSCF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 4 threads
                                             pid: 15946
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


      DMRGSCF: active space solver is set to qcmaquis
      -------                                --------

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    WARNING: Had to guess the spin.                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  Warning: no input and no reliable source
  for the spin multiplicity.
  Guess ISPIN=                    1

      Header of the ONEINT file:
      --------------------------
      
      Integrals generated by Gateway/Seward, Wed Feb 23 10:31:41 2022


......
......

--- Stop Module: last_energy at Wed Feb 23 10:32:18 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: 004.GssOrb 004.rasscf.molden 004.guessorb.molden 004.RasOrb 004.RasOrb.1 004.SpdOrb.1 xmldump
    saved to directory /home/kernel20/SCINE/build
--- Module last_energy spent 6 seconds ---

>>> END DO

.##################.
.# Happy landing! #.
.##################.

    Timing: Wall=38.25 User=62.63 System=2.91

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

The file with "..build" works, that with "..bin" doesn't.

Do you know why ?

Please give me a hint, what's the problem.

Thank you in advance.

Best regards.

Alfred

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Problem with bashrc

I can only guess that you have a broken installation at /home/kernel20/build, but a working one at /home/kernel20/SCINE/build (if that's what you mean with "build"). You can run "pymolcas -env" to see which installation is going to be used.