[molpro-user] parallel version of 2002.9 fails with put,molden but single proc version is ok

[Benj FitzPatrick]

Hello,
I'm helping a group member compile molpro for amd64, and the
single processor version works fine (having using pathscale
2.2 and 2.2.1).  I compiled the parallel version using the
suggested version of global arrays, various combinations of
blas, lapack, acml, and atlas, and with the pathscale
(FOPT=-O3 -OPT:Ofast, pathscale support told me to use these)
and pgi (FOPT=-fastsse -Mnoflushz) compilers.  Tuning and
quicktest complete fine, but when I try an mcscf calc on the
parallel version (using both processors) and use the put
command to get .molden files it will fail with the error
listed below.  I also noticed that when the error pops up that
one of the molpro PIDs in top dies, but the other I have to
kill to get it to stop.  If I run the parallel version with
only one processor it doesn't have any problems either.  I
have included the input file below as well.

------------------error in .out--------------
 USED MEMORY IN cislow:          187033     90991
 FREE MEMORY IN cislow:       149812867 149908909
 ? Error
 ?  Inconsistent memory
 ? The problem occurs in check_address

 ERROR EXIT


 CURRENT STACK:      CISLOW  MAIN
--------------------------

--------input file----------------------
memory,250,m;

basis=vtz;
gprint,civector,pspace,orbital;
Geometry={
      ang
      Nosym
       C1
       C2,C1,rcc
       O,C2,rco,C1,acco
       H1,C1,rch1,C2,acch1,O,docch1
       H2,C1,rch2,C2,acch2,O,docch2
       H3,C2,rch3,C1,acch3,H1,dhcch3
}
RCC     =     1.40644834 ANGSTROM;
 RCO     =     1.20533269 ANGSTROM;
 ACCO    =   139.70420122 DEGREE;
 RCH1    =     1.09059966 ANGSTROM;
 ACCH1   =   122.09136592 DEGREE;
 DOCCH1  =    -4.70234917 DEGREE;
 RCH2    =     1.07988783 ANGSTROM;
 ACCH2   =   117.41068835 DEGREE;
 DOCCH2  =   168.87727978 DEGREE;
 RCH3    =     1.28828533 ANGSTROM;
 ACCH3   =    65.87441536 DEGREE;
 DHCCH3  =   117.50818613 DEGREE;

hf

{mcscf;occ,13;closed,4;wf,23,1,1;}

!put,molden,test.molden;

{mcscf;occ,14;closed,4;wf,23,1,1;}

put,molden,AS_CONV_4_14.mol;

{mcscf;occ,15;closed,4;wf,23,1,1;}

put,molden,AS_CONV_4_15.mol;

{mcscf;occ,16;closed,4;wf,23,1,1;}

put,molden,AS_CONV_4_16.mol;

{mcscf;occ,17;closed,4;wf,23,1,1;}

put,molden,AS_CONV_4_17.mol;

{mcscf;occ,18;closed,4;wf,23,1,1;}

put,molden,AS_CONV_4_18.mol;
----------------------------------------------

I tried using put,molden on a different file (normal_mrci.com
in the bench folder) and it gave a similar error.  I don't
think this is a file size issue (the .molden files are about
450k and 680k)?

Thanks,
Benj FitzPatrick
Butler Group
University of Chicago