Problem related to SingletOrbitals.RasOrb

Kalpa · 2023-04-18 11:08:28

Dear OpenMolcas Developers
I was doing a simple optimization and frequency calculation using sharc & OpenMolcas given in the very first tutorial of sharc-md software where at first it creates one OpenMolcas input file for the calculation. After running the calculation I have encountered the following problems in the output file.

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

            Nuclear Potential Energy         664071.22654459 au

--- Stop Module: gateway at Tue Apr 18 14:30:16 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    saved to directory /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
--- Module gateway spent 5 seconds ---

>>> COPY -FORCE SingletOrbitals.RasOrb INPORB

--- Start Module: seward at Tue Apr 18 14:30:16 2023 ---

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

                                              &SEWARD

                       only a single process is used, running in SERIAL mode
                       available to each process: 2.0 GB of memory, 1 thread?
                                             pid: 44183
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Velocity integrals
                  Orbital angular momentum around ( 0.0000  0.0000  0.0000 )
                  Velocity quadrupole around ( 0.0000  0.0000  0.0000 )
                  Two-Electron Repulsion integrals

 Title:
                                           Molcas-Opt


                   Integrals are discarded if absolute value <: 0.10E-13
                   Integral cutoff threshold is set to       <: 0.10E-15

            Nuclear Potential Energy         664071.22654459 au


      Basis set specifications :
      Symmetry species         a
      Basis functions           48

 mVirt /= nVirt
 mVirt,nVirt=                    0                   23
 [ process      0]: xquit (rc =    128): _INTERNAL_ERROR_

Program aborted. Backtrace:
#0  0x663301 in ???
#1  0x53bf9d in ???
#2  0x420af7 in ???
#3  0x41e9cd in ???
#4  0x41c5a2 in ???
#5  0x406e6e in ???
#6  0x4061d0 in ???
#7  0x2b391dc74494 in ???
#8  0x40620a in ???
#9  0xffffffffffffffff in ???
--- Stop Module: seward at Tue Apr 18 14:30:22 2023 /rc=-6 ---
*** files: MOLCAS.guessorb.h5
    saved to directory /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
--- Module seward spent 6 seconds ---

>>> END DO

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

    Timing: Wall=11.40 User=1.54 System=0.97

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

Can anyone please tell me what could be the problem

Here I am giving you the Molcas.input file and the run script to run the job.

**     MOLCAS.input generated by molcas_input.py Version 2.1

&GATEWAY
COORD
6

C1     -0.000020868     -0.000036233     -0.000000000
H2     -0.000021817      0.000026509     -0.000000000
H3      0.000033877     -0.000005569      0.000000000
N4      0.000033189      0.000057624     -0.000000000
H5     -0.000056178      0.000004170     -0.000000000
H6      0.000031798     -0.000046500      0.000000000
GROUP = nosym
TITLE = Molcas-Opt
BASIS = cc-pVDZ


**     ================ Optimization ================

>> COPY FORCE SingletOrbitals.RasOrb INPORB
>>> DO WHILE

&SEWARD

&RASSCF
SPIN   = 1
NACTEL = 6,0,0
INACT  = 5
RAS2   = 4
CIROOT = 4,4,1
LUMORB
RLXROOT = 1

&SLAPAF
>>> ENDDO

**     ================ Frequencies ================

&MCKINLEY


*     Infos:
*     kalpa.bhu at login2.iitbhu.ac.in
*     Date: 2023-04-15 18:58:55.437271
*     Current directory: /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq

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

Script:

#!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --error=job.%J.err
#SBATCH --time=6:00:00
#$ -N MCASOpt_Fr
#$ -S /bin/bash
#$ -cwd

module load netcdf/4.4.1.1/intel
module load intel/2019.5.281
module load conda-python/3.7
module load hdf5-1.12.0
. /home/apps/spack/share/spack/setup-env.sh
spack load intel-oneapi-mkl@2021.3.0
module load mpich/3.3.2
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/kalpa.bhu/slurm-library:/usr/lib64

PRIMARY_DIR=/home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
SCRATCH_DIR=/scratch/kalpa.bhu/SHARC_SCRATCH/WORK

export MOLCAS=/home/kalpa.bhu/SOFTWARES/parallel_openmolcas/OpenMolcas/build
export MOLCASMEM=500
export MOLCASDISK=0
export MOLCASRAMD=0
export MOLCAS_MOLDEN=ON

#export MOLCAS_CPUS=1
#export OMP_NUM_THREADS=1

export Project="MOLCAS"
export HomeDir=$PRIMARY_DIR
export CurrDir=$PRIMARY_DIR
export WorkDir=$SCRATCH_DIR/$Project/
ln -sf $WorkDir $CurrDir/WORK

cd $HomeDir
mkdir -p $WorkDir

cp $HomeDir/SingletOrbitals.RasOrb $WorkDir

$MOLCAS/bin/pymolcas MOLCAS.input &> $CurrDir/MOLCAS.log

cp $WorkDir/SingletOrbitals.* $HomeDir
#mkdir -p $HomeDir/TRD/
#cp $WorkDir/TRD2_* $HomeDir/TRD/

rm -r $SCRATCH_DIR

apfaulkn · 2023-08-19 21:32:20

Are you interfacing to Sharc? I am having the same issue (running with Molcas 8.6) and am wondering if you found a fix.

valera · 2023-08-25 13:42:01

The error:
mVirt /= nVirt
mVirt,nVirt= 0 23
is caused by attempt to build a guess starting orbitals from a poorly defined basis set.
There are several solutions:

use good basis set
do not use starting guess orbitals
fix buggy algorithm in src/guessorb_util/virt_space.f

Ignacio · 2023-08-29 10:35:21

While there may be bugs and basis set problems, let's look a little bit closer:

6

C1     -0.000020868     -0.000036233     -0.000000000
H2     -0.000021817      0.000026509     -0.000000000
H3      0.000033877     -0.000005569      0.000000000
N4      0.000033189      0.000057624     -0.000000000
H5     -0.000056178      0.000004170     -0.000000000
H6      0.000031798     -0.000046500      0.000000000

What is this molecule supposed to be? The longest distance between atoms in about 1.0e-4 Å. So this looks more like a chlorine atom. Use a more reasonable geometry and I expect the problem will disappear. (There should probably have been an earlier warning/error in Gateway.)

Kalpa · 2024-01-04 09:01:24

Thank you everyone for the help. The reason for the problem was the coordinates which were virtually zero. I don't know how come it got zero. Now I export the xyz file of the optimized geometry with the help of Molden and same inputs. I don't face this problem now.

@apfaulkn. Yes, I am working with the Sharc-OpenMolcas Interface. Hope you have found the fix.

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Announcement

#1 2023-04-18 11:08:28

Problem related to SingletOrbitals.RasOrb

#2 2023-08-19 21:32:20

Re: Problem related to SingletOrbitals.RasOrb

#3 2023-08-25 13:42:01

Re: Problem related to SingletOrbitals.RasOrb

#4 2023-08-29 10:35:21

Re: Problem related to SingletOrbitals.RasOrb

#5 2024-01-04 09:01:24

Re: Problem related to SingletOrbitals.RasOrb

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