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Cannot run MP2 calculations #33

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eiktdmo opened this issue Sep 28, 2023 · 1 comment
Closed

Cannot run MP2 calculations #33

eiktdmo opened this issue Sep 28, 2023 · 1 comment

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@eiktdmo
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eiktdmo commented Sep 28, 2023

Hi all
When trying to run the calculation in the input file

GEOMETRY
e-(F) aug-cc-pvtz 0.0 0.0 0.0 addParticles=2 multiplicity=1
e-(F) aug-cc-pvtz 0.0 0.0 1.9
e-(F) aug-cc-pvtz 6.0 0.0 0.0
e-(F) aug-cc-pvtz 6.0 0.0 1.9
F dirac 0.0 0.0 0.0
F dirac 0.0 0.0 1.9
F dirac 6.0 0.0 0.0
F dirac 6.0 0.0 1.9
E+ PSX-TZ 0.0 0.0 0.0
E+ PSX-TZ 0.0 0.0 1.9 addParticles=-1
E+ PSX-TZ 6.0 0.0 0.0 addParticles=-1
E+ PSX-TZ 6.0 0.0 1.9 addParticles=-1
END GEOMETRY

TASKS
method= "RHF"
mollerPlessetCorrection = 2
END TASKS

CONTROL
ionizeMO=1
ionizeSpecie ="Positron"
END CONTROL

I get this message :

Terminated
At line 211 of file ReadTransformedIntegrals.f90 (unit = 8)
Fortran runtime error: Cannot open file 'POSITRONmoint.dat': No such file or directory

Error termination. Backtrace:
#0 0x1514c5023960 in ???
#1 0x1514c50244d9 in ???
#2 0x1514c502510f in ???
#3 0x1514c5273ee6 in ???
#4 0x1514c52741dd in ???
#5 0x565050e965fe in __readtransformedintegrals__MOD_readtransformedintegrals_readonespecies
at /home/andres/programs/openLOWDIN-master/src/core/ReadTransformedIntegrals.f90:211
#6 0x565050e46011 in mollerplesset_secondordercorrection
at /home/andres/programs/openLOWDIN-master/src/MBPT/MPFunctions.f90:442
#7 0x565050e46011 in __mpfunctions__MOD_mollerplesset_run
at /home/andres/programs/openLOWDIN-master/src/MBPT/MPFunctions.f90:238
#8 0x565050e44fc0 in mbpt
at /home/andres/programs/openLOWDIN-master/src/MBPT/MBPT.f90:71
#9 0x565050e3f55e in main
at /home/andres/programs/openLOWDIN-master/src/MBPT/MBPT.f90:36

Any suggestions?

@fsmoncadaa
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I've just checked it and it runs fine in my pc

This calculation required 5.2 GB of scratch. Do you have enough space in your disk?

Maybe if you try it with integralStorage="DIRECT" it works? It's slower but it also works fine for me

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