[CPMD-list] difficulties with EPR calculations

[Silviu Zilberman]

Dear All,

I am trying to use the new EPR functionality of CPMD (v. 3.11.1). I 
prepared a structure for which I optimized the wavefunction (the 
geometry is fine). Then, every time I run an EPR calculation the code 
crashes with an error message:

 PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK|  CORRUPTED MEMORY [PROC=  14]
p14_15615:  p4_error: : 999

(every processor is spitting a similar message, but some also list the 
corrupted variables, like

...
 EIGR      183012405264        OK183017608472        OK      650400
 psi       183017611280        OK183024425576        OK      851786
 rhoe      183024427024        OK183027834176        OK      425893
 v[n0]     183027834896        OK183031242048 CORRUPTED      425893
 eirop     183031242768 CORRUPTED183032630296 CORRUPTED      173440
 eivps     183032631312 CORRUPTED183034018840        OK      173440
 C1t       183034019856        OK183045813784        OK     1474240
 diffv0a   183045816336        OK183054465248        OK     1081113
...

Some processors also complain that the first address of C1t is corrupted.
It doesn't seem to be a memory limit problem:

 ------------------------------------------------------------------
 [PEAK NUMBER  115]       PEAK MEMORY      49632012 =  397.1 MBytes
 [ALL. NUMBER  108]      TOTAL MEMORY      43091907 =  344.7 MBytes
 ==================================================================

and our (dual Opteron) nodes have 2GB of memory each. In addition, the 
fact that the same variables are corrupted on all nodes indicates (I 
think) that it's a code related issue rather than hardware.

Below is the input file. I would greatly appreciate your comments.

Thanks, Silviu.

---------------------------------------------------------------------------------------------

INPUT FILE:


&CPMD
 LINEAR RESPONSE
 RESTART COORDINATES WAVEFUNCTION LATEST
 CONJUGATE GRADIENT ELECTRONS
 CONVERGENCE ORBITALS
  1.0d-5
  MAXSTEP
   50000
  REAL SPACE WF KEEP
  TRAJECTORY XYZ
  FILEPATH
  /pvfs/silviu/EPR_PDT_active
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  1
  CELL
  13.229425  1.0  1.0  0  0  0
  CUTOFF
  120.
  CHARGE
  -2
&END

&RESP
  EPR
  OVERLAP
  0.1
  HYP
&END

&ATOMS

*Fe-q16
    LMAX=D
    2
        4.59378 6.01722 6.64393
        7.25407 5.60785 6.76516
*S-q6
   LMAX=P
   3
        6.02759 6.9518 8.24564
        6.1248 6.84295 5.07668
        9.17715 7.06325 6.72235
*O-q6
   LMAX=P
   4
        8.4227 4.13464 8.97638
        2.99429 4.85191 8.78731
        3.14056 4.55461 4.58191
        5.64473 3.18001 6.76378
*N-q5
   LMAX=P
   2
        8.58601 3.92803 4.56286
        2.46491 8.27062 6.4422
*C-q4
   LMAX=P
   10
        5.85625 9.29547 6.58413
        6.44051 8.63744 5.3385
        6.3696 8.7282 7.90236
        8.0854 4.58616 5.40449
        7.98264 4.74203 8.07122
        3.66034 5.30188 7.93443
        3.31794 7.46029 6.51862
        10.6484 5.98372 6.66049
        5.92112 4.34117 6.73045
        3.75089 5.14112 5.39089

*H-q1
   LMAX=S
   9
        7.4678 8.82514 7.97528
        5.9162 9.27653 8.74375
        6.12808 10.3697 6.55365
        7.54167 8.73005 5.32463
        6.0404 9.1328 4.43948
        11.5255 6.6054 6.42739
        10.8232 5.48561 7.62698
        10.5277 5.22004 5.87937
        4.76028 9.23949 6.55651
&END

&DFT
  NEWCODE
  FUNCTIONAL PBE
&END