'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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