I just need a few basis functions more...

Posted by jellby on February 12, 2003 at 17:21:35:

Hi,

I'm trying to run Molcas 5.2 with an unsymmetrical molecule and a pVTZ basis set, I get an error saying I have too many basis functions (322, where the maximum is 303). Looking in the code, it seems that unless integers are 8 bytes, IO_Lim32 takes the value 303 (src/Include/SysCtl.fh).

I'm compiling molcas in a pentium IV, under RedHat 7.2, with portland compilers. I've tried passing the -i8 parameter to the compiler (treats integers as 8-byte) and the -D_I8_ definition, but it doesn't compile. I've tried changing 303 with a higher number, but then seward aborts with a signal 11 after writing around 9GB in OrdInts.

So, is this limitation a fundamental one or is there a way to circumvent it or change it? Has this changed in the 5.4 version?

Thank you in advance

Follow Ups:

• Re: I just need a few basis functions more... jellby 18:09:41 2/12/03 (4)
  • Re: I just need a few basis functions more... Roland Lindh 18:57:07 2/12/03 (3)
    • Re: I just need a few basis functions more... jellby 19:15:31 2/12/03 (2)
      • Re: I just need a few basis functions more... Valera Veryazov 21:41:20 2/12/03 (0) 130.235.60.229
      • Re: I just need a few basis functions more... Roland Lindh 19:37:59 2/12/03 (0) 128.97.139.233

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: Hi, : I'm trying to run Molcas 5.2 with an unsymmetrical molecule and a pVTZ basis set, I get an error saying I have too many basis functions (322, where the maximum is 303). Looking in the code, it seems that unless integers are 8 bytes, IO_Lim32 takes the value 303 (src/Include/SysCtl.fh). : I'm compiling molcas in a pentium IV, under RedHat 7.2, with portland compilers. I've tried passing the -i8 parameter to the compiler (treats integers as 8-byte) and the -D_I8_ definition, but it doesn't compile. I've tried changing 303 with a higher number, but then seward aborts with a signal 11 after writing around 9GB in OrdInts. : So, is this limitation a fundamental one or is there a way to circumvent it or change it? Has this changed in the 5.4 version? : Thank you in advance