Hi list,

I've tried to calculate the g-tensor of an anion of a chlorophyll
derivative (74 atoms, containing Mg, O, N, C, and H). The SCF part runs
fine, but EPR aborts with an iraloc error:

  <May21-2003> <00:06:02> EPR 2002.03 RunTime: May21-2003 00:06:02
  <May21-2003> <00:06:04> >>>> GENPT
  <May21-2003> <00:06:04> Acc.Num.Int.= 6.000
  <May21-2003> <00:06:16> Block Length= 128
  <May21-2003> <00:06:17> >>>> PTCOR
  <May21-2003> <00:06:30> >>>> POT
  <May21-2003> <00:12:21> >>>> SHIFTS
  <May21-2003> <00:12:21> >>>> SIPREP
  <May21-2003> <00:12:21> >>>> EPRPOT
  <May21-2003> <00:19:18> >>>> SISUB1
  <May21-2003> <00:19:18> >>>> SISF1
  <May21-2003> <00:19:18> iraloc: exceeded maximum memory
  <May21-2003> <00:19:18> END
end of EPR run\n

Well, the memory available is 1GB which appears to be enough for smaller
system as their runscripts complete just fine.

Question: Is there a work-around for this memory problem other than
stocking up on RAM (which may not be possible in my case)?

Thank you very much for any pointers.

P.S.: The SCF run was done with the following switches:

SYMMETRY NOSYM

UNRESTRICTED

CHARGE -1 1

INTEGRATION 6.0

Relativistic Scalar Pauli

XC
    GGA revPBE
end

Atomic fragments were generated using the double zeta basis sets in
$ADFRESOURCES/DZ/

I am also posting the more verbose part of the error message from the
output here in case it gives helpful clues:

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++
   T H E G - T E N S O R O F E P R S P E C T R O S C O P Y
   Version: Nov. 03, 97 [Georg Schreckenbach]

   Changed: Jul 3, 2001 [Serguei Patchkovskii]

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++

  Settings for the Shielding Calculation
  --------------------------------------
     Hamiltonian: (Scalar) Relativistic
(Pauli)
     Core Treatment: No Core (All Electron)
     Spin: Un-Restricted
     Fractional Occupations: Allowed

     No NMR Active Nuclei Specified
     Magnetic Susceptibility: Not Calculated
     EPR G-Tensor: Calculated
     Kinetic Energy Correction (EPR): Included
     XC for Potential Gradient (EPR): X-alpha

     XC Parameter for Pot. Gradient (EPR): 0.700
     Cutoff for Pot. Grad. (EPR): If Density is Smaller Then
0.100D-09

     Output Settings:
       Printing of Coefficients Matrices: None

       Size of Output, EPR part: Large

       MO-MO Matrix Elements (PSMAL): Print Only Matrix Elements
that are
                                             Greater/Equal
(.10D-01*Isotropic Shielding)
       Direct Relativistic Contributions: Printed

  =========================================================
  Workspace Manager Error Exit
  ---------------------------------------------------------
  iraloc: exceeded maximum memory
  ALLOC REAL FMO
  length= 9388800, istart= 0
  Memory left: 56931216
  =========================================================

  Workspace Manager statistics
  ============================
  Allocate : 134
  Delocate : 29
  Relocate : 3
  Extend : 0
  Find : 3
  Available : 0
  Check : 0
  Hide : 4
  Freeze : 3
  Print : 1

  ===> WARNING: not all arrays were delocated

  Currently Allocated Arrays:
  ===========================

  INTEGERS: Marker : 23456789

   No. Size Start (Overwritten Markers) Name
  ------------------------------------------------------------------
    1 489 231101976 NPART
    2 1 231102467 NBPAR2
    3 489 231102470 NUBAT
    4 1 231102961 NBPAR

  Total used: 0Mb 3kb 880bytes

  REALS: Marker : 2.34567890

   No. Size Start (Overwritten Markers) Name
  ------------------------------------------------------------------
    1 478242 116648723 EIG
    2 978 115420435 FROC
    3 140454 117127443 SMAT1
    4 309366 117268243 UMAT1
    5 309366 117578003 QRUMV
    6 309366 117887763 QRUDAR
    7 384 115421415 COORD
    8 128 115421801 W
    9 1 115421931 B1
   10 978 115421934 EPS
   11 0 115422914 OCCU1
   12 1 115422916 B0
   13 309366 118197523 VSMAT1
   14 309366 118507283 FMAT1
   15 0 115422919 OCCF1
   16 309366 118817043 QRFMV
   17 309366 119126803 QRFDAR
   18 62592 115422921 AOTRM
   19 187776 119436563 AOFD
   20 62592 115485515 AOLAP
   21 256 115548109 OEPOT

  Total used: 23Mb 666kb 656bytes

  STRINGS: Marker : 2345678

   No. Size Start (Overwritten Markers) Name
  ------------------------------------------------------------------
    1 15 104 LOGFILELIST
    2 15 121 TIMINGLIST
    3 0 138 ENDOFLIST

  Total used: 0Mb 5kb 640bytes

  Datatype: INTEGERS, Free blocks of memory: 1 blocks
-----------------------------------------------------------------------
   Block No Dataptr Length MallocPtr MallocLen
          1 231102963 130084 924407896 131072

  Total allocated but free: 0Mb 508kb 144bytes

  Datatype: LOGICALS, Free blocks of memory: 1 blocks
-----------------------------------------------------------------------
   Block No Dataptr Length MallocPtr MallocLen
          1 2196457 8192 8785824 8192

  Total allocated but free: 0Mb 32kb 0bytes

  Datatype: REALS, Free blocks of memory: 11 blocks
-----------------------------------------------------------------------
   Block No Dataptr Length MallocPtr MallocLen
          1 115548366 3140 923363464 131072
          2 116648722 0 933189768 478244
          3 117127442 0 937019528 140456
          4 117268242 0 938145928 309368
          5 117578002 0 940624008 309368
          6 117887762 0 943102088 309368
          7 118197522 0 945580168 309368
          8 118507282 0 948058248 309368
          9 118817042 ERROR DETECTED
  0 950536328 309368
         10 119126802 0 953014408 309368
         11 119436562 0 955492488 187778

  Total allocated but free: 0Mb 24kb 544bytes

  Datatype: STRINGS, Free blocks of memory: 2 blocks
-----------------------------------------------------------------------
   Block No Dataptr Length MallocPtr MallocLen
          1 139 9692 1 9830
          2 1 102 0 0

  Total allocated but free: 1Mb 506kb 320bytes

  Total memory: 83886080
  Free memory: 56931216

  Minimum size of real memory blocks: 1048576
  Minimum size of integer memory blocks: 524288
  Minimum size of logical memory blocks: 32768
  Minimum size of string memory blocks: 1572864

************************************************************************
*******

                              E P R E X I T
  iraloc: exceeded maximum memory

  Current Execution Stack has 4 elements
  Last to be Executed : EPR

  Stack of Active SubPrograms:
  ----------------------------
  SISF1
  SISUB1
  SHIFTS
  EPR

  =================
  Timing Statistics
  =================

  Total Used : CPU= 788.72 System=
1.66 Elapsed= 797.95

  Calls Section ( Mean, Percentage )

------------------------------------------------------------------------
---------------------------
      3 >< ................ 0.50 0.19 0.09
16.27 0.64 0.24
      1 GENPT ................ 14.94 1.89 0.32
19.28 15.60 1.95
      1 PTCOR ................ 11.13 1.41 0.09
5.42 12.82 1.61
      1 POT ................ 348.87 44.23 0.61
36.75 350.27 43.90
      1 SIPREP ................ 0.02 0.00 0.03
1.81 0.04 0.01
      1 EPRPOT ................ 412.25 52.27 0.33
19.88 417.30 52.30
      1 EXIT PROCEDURE ......... 0.00 0.00 0.01
0.60 0.00 0.00

  Currently Open Files (EXIT00)
  ====================

  Unit Access Format Status Type Ident (file)
  -------------------------------------------------------
    3 SEQ FORM TRANSP NORMAL LOGFILE
                                           ( logfile )

  Buffered I/O statistics
  =======================
  Memory available: 8388608
  Number of records fitting in memory: 2028
  Input : 17.0% of 151906 *4k bytes
  Output: 51.9% of 45451 *4k bytes
  Records from serial files evicted: 0
                     others evicted: 33539
  Hash table lookups: 562163 with 94767 conflicts ( 16.86%)

************************************************************************
***************************
  (LOGFILE)
  <May21-2003> <00:06:02> EPR 2002.03 RunTime: May21-2003 00:06:02
  <May21-2003> <00:06:04> >>>> GENPT
  <May21-2003> <00:06:04> Acc.Num.Int.= 6.000
  <May21-2003> <00:06:16> Block Length= 128
  <May21-2003> <00:06:17> >>>> PTCOR
  <May21-2003> <00:06:30> >>>> POT
  <May21-2003> <00:12:21> >>>> SHIFTS
  <May21-2003> <00:12:21> >>>> SIPREP
  <May21-2003> <00:12:21> >>>> EPRPOT
  <May21-2003> <00:19:18> >>>> SISUB1
  <May21-2003> <00:19:18> >>>> SISF1
  <May21-2003> <00:19:18> iraloc: exceeded maximum memory
  <May21-2003> <00:19:18> END
end of EPR run\n
Received on 2003-05-23 12:39:15