[molpro-user] SO calculation crashes at beginning of SEWLS

[Benj FitzPatrick]

Hello,
I'm trying to look at the spin-orbit splitting in Br (or Cl or I) using 2008.1
patchlevel 31.  The job keeps crashing with an ARMCI/GA error at the start of
the spin-orbit integral calculations.  This happens when I use symmetry and when
I specify nosym.  I have tried versions compiled with pathscale +
goto/lapack/ga-4.0.8, ifort + mkl/ga-4.0.8, and the precompiled binary
(patchlevel 5).  All of these calculations are on dual core opterons.  I have
put the error and the input file below.
Thanks,
Benj FitzPatrick
University of Chicago

error
-----------------
1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)

 Modified from original SEWARD code by Alexander Mitrushchenkov

 Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004


 The following spin-orbit components are calculated:

    Operator      Symmetry

      LSX            1
      LSY            1
      LSZ            1

 Integral cutoff:   0.10E-06

 Time for Seward_LS:       0.15 sec
0:0:nga_read_inc: ARRAY NOT ACTIVE:: 0
(rank:0 hostname:alfredm.uchicago.edu pid:1962):ARMCI DASSERT fail.
armci.c:ARMCI_Error():260 cond:0
  0: ARMCI aborting 0 (0).
  0: ARMCI aborting 0 (0).
tmp =
/home/benjfitz/pdir//cluster/molprop-2008.1_10_4/molprop_2008_1_Linux_x86_64_i8.exe.p
 Creating: host=alfredm.uchicago.edu, user=benjfitz,
           file=/cluster/molprop-2008.1_10_4/molprop_2008_1_Linux_x86_64_i8.exe,
port=60843
  1: interrupt(1)
WaitAll: No children or error in wait?
[1]+  Exit 127                nohup sh 4runme.sh


input file
--------------------
***,Br
memory,200,M
gprint,basis,orbital,civector
gthresh,orbital=1.d-6,civec=1.d-6
molecule='Br'

geometry={nosym; Br}

basis={
ecp,br,ECP28MDF;
sp,br,ECP28MDF;c;
s,br,0.041;
p,br,0.030;
d,br,0.7062,0.2639,0.1047;
f,br,0.5515,0.2580;
}

cpp,init,1;
Br,2,0.266,,,2.259;

{hf;wf,7,1,1;orbital,2100.2}      !SCF to obtain sample wf. Used ground-state
config.

{mcscf;
occ,4;
closed,0;
wf,7,1,1; state,3}

{ci;occ,4; closed,0; wf,7,1,1; state,3; noexc; save,3010.1}

{ci;occ,4; closed,0; wf,7,1,1; state,3; save,4010.1}

lsint      !call spin-orbit code

!so calc w/ mcscf
{ci;hlsmat,ecp,3010.1} !rerun CI with SO info

!SO calc w/ mrci
{ci;hlsmat,ecp,4010.1} !rerun CI with SO info

pop   !call Mulliken population analysis