MXDEL Stop on 1-proc job, not on 2-proc...Bug?
The Matt
thompsma at colorado.edu
Fri Nov 7 15:20:19 GMT 2003
As the subject says, this is a 1-proc v. 2-proc error that I've never
seen. Namely, it involves the job attached. It fails using both 1
processor of 1 node in a Xeon cluster and on an 1-proc XP1000 running
Tru64. The failure is in the first MULTI calc and it dies with FORTRAN
STOP MXDEL (line 152, muint2.f, I think). But, run it using 2
processors, 1 node on that cluster, and the job succeeds (I can't on the
Alpha).
Obviously, this isn't a 32-bit v. 64-bit error, but a 1- v. 2-proc
error. Does anyone have advice as to how to solve this? Does it need
more memory, what?
Should I submit it to Bugzilla?
Thanks,
Matt
--
I am a theoretical chemist. Fear me! Please.
Matt Thompson -- http://ucsub.colorado.edu/~thompsma/
440 UCB, Boulder, CO 80309-0440
JILA A510, 303-492-4662
-------------- next part --------------
***,ibr-
memory,90,M
gprint,basis
gthresh,orbital=1.d-6,civec=1.d-6
!gprint,cpu
!include,lsincludeibr
molecule='IBr-'
!distances=[20,40] BOHR
distances=[20] BOHR
refdist=[20] BOHR
dr = 0.0005 BOHR
rbr=refdist
ri=-1.0*refdist
geometry={i,,,,ri;br,,,,rbr}
basis={
ecp,br,ecp10mdf;
spdf,br,ecp10mdf_vtz;c;
ecp,i,ecp28mdf;
spdf,i,ecp28mdf_vtz;c;
}
!----------------------------
TEXT,Precursor HF on IBr2-
!----------------------------
hf;wf,52,1,0;maxit,60;
!----------------------------
TEXT,Precursor MCSCF on IBr2-
!----------------------------
multi;wf,52,1,0;
!--------------
TEXT,HF on IBr-
!--------------
hf;wf,51,1,1;orbital,2100.2;
set,symmetry=[2,3,1];
set,mcstate=[2,2,2];
set,nelec=51;
set,spin=1;
set,mcorb=2140.2;
multi;
do idist=1,#distances
rbr=distances($idist)
ri=-1.0*distances($idist)
dist=2.0*$rbr
set,symmetry=[2,3,1];
set,mcstate=[2,2,2];
set,nelec=51;
set,spin=1;
if (idist.gt.1) then
multi;orbital,2140.2;diab,2140.2
else
multi;orbital,2140.2
endif
!------------------------
TEXT, CI calc, excitation
!------------------------
do ici=1,#symmetry
set,cisymm=symmetry(ici)
set,cistate=2
set,cisave=7000.2 + ($ici*10)
set,cidmsave=9000.2 + ($ici*10)
ci;dm,cidmsave
clear,cisave,cisymm,energp,energy,cidmsave
enddo
input_wf=$ci_save
ci;hlsmat,ecp,7010.2,7020.2,7030.2;print,hls=2,vls=3;
enddo
More information about the Molpro-user
mailing list