I have successfully got MOLPRO 2002 to complie and run on a 4 processor Itanium box with efc 7.1, and the configure script will work fine as long as you usr ./configure -efc -i8 and have IA64ROOT set to the correct location /opt/intel/compiler/70/ia64 in my case.
I do however have a problem with linking in the intel MKL libs for the blas and lapack routines. MOLPRO links fine but the calculation fails when trying to calculate the 2-electron integrals with a "failure in dsyev" error message. I have looked in the source code and there is a note mentioning that some vendor lapack libs fail in dsyev, and I assume that is what is happening here.
If anyone has any ideas they are welcomed as this is a current sticking point, and we only have so long long to evaluate this box!
Thanks in advance. James.
--- James A.J. Fitzpatrick Laser Chemistry and Dynamics Group School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK. Telephone (Office) : +44 117 928 9938, Telephone (Lab) : +44 117 928 8187 Fax : +44 117 925 0612
E-mail : [EMAIL PROTECTED] Web : http://www.chm.bris.ac.uk/~chjajf
