'make test' fails utterly
Matthew Elrod
elrod at hope.edu
Wed Feb 21 20:26:03 GMT 2001
Hello,
I am installing Molpro 2000.1 on a Pentium III system running Linux RedHat
6.2. I compiled and installed patches. However, when I run 'make test',
all test jobs immediately terminate. For example, the first test job gives
these messages:
Running test job h2o_vdz.test
Received signal 11Unknown error 4294967295
Received signal 8Unknown error 4294967295
**** PROBLEMS WITH TEST JOB h2o_vdz.test
h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output
**** For further information, look in the output file testjobs/h2o_vdz.errout
**** in the directory
and the output file is the following:
Including file /usr/local/molpro2000.1/testjobs/../bin/molproi.rc
! $Revision: 99.3 $
memory,1,m
method=[int,hf,ci,cepa(0),cepa(1),cepa(2),cepa(3),mp2,mp3,mp4,ccsd,qci,bcc
method=[int,hf,ci,cepa(0),cepa(1),cepa(2),cepa(3),mp2,mp3,mp4,ccsd,qci,bccd,
ccsd(t),qci(t),bccd(t),multi,mrci,acpf,rs2,rs3,ks,dft]
dfuncs=[s-vwn,b-lyp]
gthresh,energy=1.d-8
basis=vdz
geometry={o;h1,o,r;h2,o,r,h1,theta}
r=1 ang
theta=104
ii=0
do i=1,#method
m=method(i)
if(m.eq.'DFT'.or.m.eq.'KS') then
do k=1,#dfuncs
df=dfuncs(k)
$m
ii=ii+1
prog(ii)='$m/$df'
if (m.eq.'DFT') then
e(ii)=dftfun
dip(ii)=0
else
e(ii)=energy
dip(ii)=dmz
endif
enddo
else
$m
if(#energt.ne.0) then
do j=1,#energt
ii=ii+1
prog(ii)=methodt(j)
e(ii)=energt(j)
dip(ii)=0
enddo
else
ii=ii+1
prog(ii)=program
e(ii)=energy
dip(ii)=dmz
endif
if(m.eq.'mrci'.or.m.eq.'ci') then
ii=ii+1
prog(ii)='$program+Q'
e(ii)=energd
dip(ii)=dmz
ii=ii+1
prog(ii)='$program+P'
e(ii)=energp
dip(ii)=dmz
endif
endif
enddo
!ks,b,lyp
!dft,b,lyp
eold=[ .00000000, -76.02145798, -76.22726984, -76.23850568, -76.23592809,
-76.23936891\\
-76.23587193, -76.23833103, -76.23350155, -76.22620594, -76.23280696,
-76.23861751\\
-76.23580212, -76.23596232, -76.23565830, -76.23905150, -76.23914975,
-76.23898946]
eold(19:)=[-76.23912316, -76.23932311, -76.23898465, -76.23898465,
-76.07843443, -76.23369823\\
-76.23956538, -76.23818209, -76.23820183, -76.22602777, -76.23549455,
-75.85435417\\
-76.39801085, -8.76610443, -9.31069015]
dipold=[
.00000000,.82747522,.78514865,.78514865,.78514865,.75805513,.76853849\\
.76182403,.77404382,.00000000,.00000000,.00000000,.00000000,.0000
.76182403,.77404382,.00000000,.00000000,.00000000,.00000000,.00000000\\
.00000000,.00000000,.00000000,.00000000]
dipold(19:)=[.00000000,.00000000,.00000000,.00000000,.76285505,.76875475\\
.76875475,.76875475,.76881763,.75872358,.75872358,.77644781\\
.72993177,.00000000,.00000000]
dele=max(abs(e-eold))
deld=max(abs(dip-dipold))
if(dele.gt.1.d-7.or.deld.gt.1.d-4) then
table,prog,e,e-eold,dip,dip-dipold
save,test.log
title,Results for job h2o_vdz.com
title,ERRORS DETECTED in h2o_vdz.test. Max error for energy=$dele, max
error for dipole=$deld
else
table,prog,e,dip
save,test.log
title,Results for job h2o_vdz.com
title,No errors in h2o_vdz.test, max error for energy=$dele, max error
for dipole=$deld
endif
ERROR EXIT
**************************************************************************
****************************************************************************
******************************************************
Symmetry will not be used
ERROR EXIT
RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
EMERGENCY STOP
h2o_vdz.test: ERRORS DETECTED: non-zero return code ... inspect output
Any advice would be appreciated,
Matt Elrod
----------------------------------------------------------------------------
-------------
Matthew Elrod Tel: (616) 395 7629
Department of Chemistry Fax: (801) 697 4917
Hope College elrod at hope.edu
Holland, MI 49422-9000 http://www.chem.hope.edu/~elrod
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