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compiling 64bits version #17

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wever opened this issue Oct 7, 2024 · 1 comment
Open

compiling 64bits version #17

wever opened this issue Oct 7, 2024 · 1 comment

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@wever
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wever commented Oct 7, 2024

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
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mdewergi commented Oct 8, 2024

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

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