[molpro-user] too many records error

[Kirk Peterson]

Dear Molpro users,
 
a colleague was running a relatively straightforward integral-direct DFT calculation in Molpro 2010.1 (patch level 3) and had the calculation die after iteration 69 with:

   67      0.356D-05      0.355D-06      -612.52616646   1981.496220    0.94220   -1.96679   -1.07479    9    497.7  34008.5
   66      0.109D-04      0.647D-06      -612.52616635   1981.496296    0.94295   -1.96630   -1.07416    9    504.0  33416.6
   68      0.216D-05      0.276D-06      -612.52616652   1981.495727    0.94255   -1.96679   -1.07377    9    496.5  34504.9
   67      0.356D-05      0.355D-06      -612.52616646   1981.496220    0.94220   -1.96679   -1.07479    9    502.7  33919.3
   69      0.689D-05      0.845D-07      -612.52616660   1981.495949    0.94139   -1.96853   -1.07243    9    506.6  35011.5
 More than                       200  records on file                         1
 ? Error
 ? Too many records
 ? The problem occurs in reservem


I saw a similar report on the user list all the back in 2003, but no accompanying solution was posted.  There was also perhaps a similar problem posted but under the guise of lattice point charges.  I could attach the accompanying input, but the meat of it is just:


 ***,es
 memory,220,M

 gthresh,oneint=1.e-15,twoint=1.e-15,energy=1.e-10,coeff=1.e-6,grid=1.e-10
 gdirect,thrdscf=1.e-13
  
 basis,default=avtz         ! 828 basis functions with 92 electrons
  
 geomtyp=xyz
 symmetry,nosym
 orient,noorient
 angstrom
 geometry={
     24
....
....
}

 wf,charge=-1,spin=1
 {uks,pbe0;accu,13;maxit,200}
 E1=energy


It's being run 8-way parallel.

thanks in advance,

-Kirk

PS - I also just noticed that it's a bit strange that the iterations are not consecutive and with some output repeated, e.g.,  1, 3, 2, 4, 3, 5,.....   Perhaps the parallel implementation is messed up? (It's being run on the DOE NERSC computers).