[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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