Molpro error "Fortran runtime error: File already opened in another unit"

[marc.ri...@gmail.com]

Hello,

I hope I am not doing anything wrong in the input, since I have been using similar inputs without issues, but I am getting this error message when running the most recent version (2020.2) of MOLPRO. Also tried with molpro 2020.1, but same error occurs.

Could anybody give me a hint on what might be going on? I tried this on a supercomputer and my local machine, and both give the same error. It seems to fail in the opt program. Input and output are attached here.

Thanks!

---- INPUT ---

memory,512,M

gthresh,zero=1.0e-16,twoint=3.0e-15,energy=1.0e-12,gradient=1.0e-8,optstep=1.0e-6,optgrad=1.0e-6

SYMMETRY,NOSYM

geomtyp=xyz

geometry={

N                 -1.89407800    0.14216600   -0.14830000

H                 -2.73480600   -0.41470000   -0.02853200

H                 -1.92971400    0.87479600    0.55579100

C                 -0.72897900   -0.69784100    0.06809200

H                 -0.70670100   -1.21884900    1.04261800

H                 -0.68156400   -1.47706200   -0.70359000

C                  0.54648800    0.10266600   -0.00007400

O                  0.62210400    1.31157200    0.00115600

O                  1.62682900   -0.69364800   -0.02708900

H                  2.41481700   -0.13168200   -0.02882200

}

basis={

default=avqz

}

CHARGE = 0, SPIN = 0

{df-hf}

{df-mp2}

{optg,maxit=1000}

FRAGMENT_ENERGY=energy

-------

[marc.ri...@gmail.com]

Just in case, this is the full error in STDERR:

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

At line 34 of file ../src/util/flush6.F90 (unit = 6)

Fortran runtime error: File already opened in another unit

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

[marc.ri...@gmail.com]

UPDATE:

Version 2019.2 patch 3 seems to work for this input.

Is there anything that has changed from 2019 to 2020, regarding optimization with DF-MP2? Seems like the problem might be there.

Thanks!

[Andy May]

Just to tie up this thread, we managed to track this down off-list and the summary is that:

molpro -o input.log input

results in both the output and logfile being the same file, thus .log suffix should be avoided for the output filename. In future Molpro versions we will disallow .log suffix for the regular output filename.

Best wishes,

Andy

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