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grimme-lab / xtb4stda

sTDA-xTB Hamiltonian for ground state
GNU Lesser General Public License v3.0
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compiling 64bits version #17

Open wever opened 1 month ago

wever commented 1 month ago

When i try to compile the 64bits version:

"Adjust the make build by changing -lmkl_intel_lp64 to -lmkl_intel_il64"

the compilation is successfully.

But when i try to run it gives rise the follow error:

... dipole moment of classical point charges (au) X Y Z
-0.2492 -0.2300 -0.2814 total (Debye): 1.120

Nbf : 30 T(el) : 300.0 calculating S/T integrals ... cpu time for ints 1.075000000000001E-003 Nao : 30 making H0... making H1... cpu time for H 1.110000000000000E-004 solving ...

Intel oneMKL ERROR: Parameter 1 was incorrect on entry to DSYGVD. diag error

This output is for the example https://hackmd.io/@o_wZpkUYSNeE_lvbb5NqGQ/ryrpH49M5

Using the 32bits version all the steps were successful.

I also tried to change the include directory and change il to ilp.

mdewergi commented 1 month ago

Thank you for reporting this bug. @pierre-24, can you have a look?