Posted by Michal Tarana on June 08, 2007 at 22:01:18:
In Reply to: Molcas62 AMD64 - ifort posted by Michal Tarana on June 08, 2007 at 20:51:23:
Hello,
^^^^^^
in order to complete my description of the problem I'd like to note that when molcas62 compiled by g77 (3.4.6 - on AMD64 Debian), the input included in my previous message produces output
Terminate in xerror!
abnormal return from dqag
ix= 26
ier= 2
lvl= 0
showing problem with achievement of the accuracy in the quadpack subroutine. I think that this problem has something to do with the diffuse basis, where the integrals over the finite region are evaluated. This part of code probably has not been tested on 64 bit architecture. Could anybody comment this, please?
Thank you in advance.
Michal