Molcas Opteron problem - seward


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Posted by Michal Tarana on December 15, 2005 at 20:01:21:

Hi everybody,

I compiled Molcas 6.2 on the AMD Opteron 64 bit machine with Linux by gcc 3.4.4 with -m64 directive and by using the Linux-x86_64.cfg configuration file. All the standard tests were successful, but when I am trying to do my seward calculation, I obtain the following strange message in the seward output:

========%<=============
Parameters for radial integration (R-matrix option)
===================================================
rmatr : 10.000
epsabs : 0.10000E-08
epsrel : 0.10000E-13
qcoul : 0.0000
dipol(1) : 0.0000
dipol(2) : 0.0000
dipol(3) : 0.0000
epsq : 0.10000E-07
bparm : 0.0000

DANAME_MF_WA: Requested MaxFileSize is too large!
Requested value of 20000
has been reset to 2047

First pass: primitive integrals

Terminate in xerror!

ix= 26
ier= 2
lvl= 0
==============%<================

I don't have defined the MOLCASDISK system variable, but the strange error after the primitive integrals calculation is very strange. It occurs only when I am using inline basis set of continuum orbitals.

I'd be very thankful for any recommendation or help with this.

Regards
Michal Tarana



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