Verify Failed in Seward
I am testing OpenMolcas on an AMD EPYC 7742 64-Core Processor. OpenMolcas was compiled by Intel 2017. Tests with both "Symmetry" and "Cholesky" are failed. I remember that decomposition is not supported when there is a symmetry setting. Does it now support the existence of two keywords at the same time? But why the tests failed?
configuration info
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Host name: node187 (Linux)
C Compiler ID: Intel
C flags: -std=gnu99
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -r8 -heap-arrays
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)
Basis set specifications :
Symmetry species ag bu au bg
Basis functions 61 61 14 14
CHO_GETINT: no integrals calculated; unable to proceed to decomposition!
Max. abs. diagonal for shell pair 13 ,
13 : 3.009779167331054E-003
Max. abs. diagonal allowed: 3.467005727712342E-003 (sym.
1 )
***
*** Error in Cholesky Core Routine
*** Message: Severe error in CHO_GETINT
*** Code : 104
***
Edited by zhangtengshuo