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


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