[molpro-user] FCI memory leak?

franc at thch.unipg.it franc at thch.unipg.it
Fri Mar 28 08:45:54 GMT 2008


I'm trying to compute parts of a FCI surface. The nuc coordinates are
varied in a loop, containing the hf+fci commands (see attached).  In the
attached output excerpts it appears clearly that the memory FCI thinks
it has available shrinks from iteration to iteration until it is no
longer sufficient.

Note incidentally that also the timing appears not to be reset in each
iteration.

Has anybody encountered that? Am I doing something wrong? Is this a
compiler problem or a bug? (Compiler/environment should be clear from
output.)

Thanks for any hint/help.
FT
-- 
|        Francesco Tarantelli, Professor of Theoretical Chemistry      |
| Dipartimento di Chimica, Universita' | E-mail: franc_thch.unipg.it   |
| Via Elce di Sotto 8                  | http://www.thch.unipg.it/~franc
| 06123 Perugia, Italy                 | Tel/Fax: +39 0755855531/5606  |
-------------- next part --------------

 Primary working directories:    /u0/franc/tmp
 Secondary working directories:  /u0/franc/tmp
 
 CPU=
 Intel(R) Core(TM)2 Duo CPU     E6750  @ 2.66GHz:Intel(R) Core(TM)2 Duo CPU     
 E6750  @ 2.66GHz 2666.353:2666.353 MHz
 mxmblk= 64  mxmbln= 64  ncache=  16384  mindgm= 12  mindgv= 12  mindgc=  8  mindgl=  6  mindgr=  1  noblas=0  nroll=2  minvec=7
 default implementation of scratch files=df  

 ***,heh2+ cc-p-vqz
 memory 200 m
 gprint orbitals,civector
  
 basis = cc-pVQZ
  
 geometry = {angstrom
  h
  q 1 rhh/2
  q 2 1.0 1 90.0
  h 2 rhh/2 3 90.0 1 180.0
  he 2 rhe 3 90.0 1 phi
 }
  
 wf spin=1,charge=1
  
 phi = 30.0
  
 do rhe = 0.5,5,0.1
 do rhh = 0.5,5,0.1
  
 hf
 fci
 show rhe,rhh,energy
  
 enddo
 enddo

 Variables initialized (517), CPU time= 0.00 sec
 Commands  initialized (293), CPU time= 0.01 sec, 437 directives.
 Default parameters read. Elapsed time= 0.13 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2006.1 linked 6 Mar 2008 12:32:30 


 **********************************************************************************************************************************
 LABEL *   heh2+ cc-p-vqz                                                                
 Linux-2.6.24.3-34.fc8/landau(x86_64) 64 bit version (ifort10.1/mkl_em64t)               DATE:  27-Mar-08         TIME: 12:26:18  
 **********************************************************************************************************************************

 Patch level:      151
 **********************************************************************************************************************************

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals                1.4 sec
 Transform integrals           2.6 sec
 Storage for integrals:        8523315
 Remaining memory:           191452285

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals              970.6 sec
 Transform integrals         971.8 sec
 Storage for integrals:        8523315
 Remaining memory:           182904670

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             1827.3 sec
 Transform integrals        1828.5 sec
 Storage for integrals:        8523315
 Remaining memory:           174357055

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             2677.8 sec
 Transform integrals        2679.1 sec
 Storage for integrals:        8523315
 Remaining memory:           165809440

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             3523.9 sec
 Transform integrals        3525.1 sec
 Storage for integrals:        8523315
 Remaining memory:           157261825

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             4425.9 sec
 Transform integrals        4427.1 sec
 Storage for integrals:        8523315
 Remaining memory:           148714210

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             5267.7 sec
 Transform integrals        5268.9 sec
 Storage for integrals:        8523315
 Remaining memory:           140166595

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             6102.0 sec
 Transform integrals        6103.2 sec
 Storage for integrals:        8523315
 Remaining memory:           131618980

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             6929.1 sec
 Transform integrals        6930.3 sec
 Storage for integrals:        8523315
 Remaining memory:           123071365

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             7752.2 sec
 Transform integrals        7753.4 sec
 Storage for integrals:        8523315
 Remaining memory:           114523750

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             8567.0 sec
 Transform integrals        8568.2 sec
 Storage for integrals:        8523315
 Remaining memory:           105976135

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals             9380.0 sec
 Transform integrals        9381.2 sec
 Storage for integrals:        8523315
 Remaining memory:            97428520

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            10178.0 sec
 Transform integrals       10179.2 sec
 Storage for integrals:        8523315
 Remaining memory:            88880905

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            10973.0 sec
 Transform integrals       10974.2 sec
 Storage for integrals:        8523315
 Remaining memory:            80333290

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            11755.7 sec
 Transform integrals       11756.9 sec
 Storage for integrals:        8523315
 Remaining memory:            71785675

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            12628.2 sec
 Transform integrals       12629.5 sec
 Storage for integrals:        8523315
 Remaining memory:            63238060

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            13478.0 sec
 Transform integrals       13479.2 sec
 Storage for integrals:        8523315
 Remaining memory:            54690445

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            14311.1 sec
 Transform integrals       14312.4 sec
 Storage for integrals:        8523315
 Remaining memory:            46142830

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            15123.1 sec
 Transform integrals       15124.3 sec
 Storage for integrals:        8523315
 Remaining memory:            37595215

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            15917.3 sec
 Transform integrals       15918.6 sec
 Storage for integrals:        8523315
 Remaining memory:            29047600

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            16689.7 sec
 Transform integrals       16690.9 sec
 Storage for integrals:        8523315
 Remaining memory:            20499985

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            17435.6 sec
 Read integrals in 2passes
 Transform integrals       17436.9 sec
 Integral transformation in 2 passes
 Storage for integrals:        8523315
 Remaining memory:            11952370

 Determinants:                 186300  174150       0       0       0       0       0       0

 Load integrals            18080.5 sec
 Read integrals in 5passes
 Transform integrals       18081.9 sec
 Integral transformation in 5 passes
 Storage for integrals:        8523315
 Remaining memory:             3404755

 Determinants:                 186300  174150       0       0       0       0       0       0
 insufficient memory available - require                8507025  have 
               3380455
 the request was for real words

 ERROR EXIT
 CURRENT STACK:      MAIN


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