Molcas Opteron problem - seward

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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