[molpro-user] memory problems with ccsd(t)-f12

[Simmie, John]

Memory problems in UCCSD(T)-F12 calc.

 

The job shown below fails with default memory setting, with 650 and 850
mw & 2000 mw; 

at 650 it gets as far as 

1PROGRAM * CCSD (Unrestricted open-shell coupled cluster)  ...

UCCSD-F12 implementation by G. Knizia and H.-J. Werner, 2008

...

Number of core orbitals:           9 (   9 )

Number of closed-shell orbitals:  23 (  23 )

Number of active  orbitals:        1 (   1 )

Number of external orbitals:     534 ( 534 )

insufficient memory available - require              164557440  have 

             155719420

the request was for real words

GLOBAL ERROR fehler on processor   0


3:3:fehler:: 1613730072((rank:3 hostname:stoney18 pid:12490):ARMCI
DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:01:1:fehler::
190996760

(rank:1 hostname:stoney18 pid:12488):ARMCI DASSERT fail.
src/common/armci.c:ARMCI_Error():208 cond:0

 

with the default setting of 80mw it fails at an earlier stage

NOT ENOUGH MEMORY IN SUBROUTINE AOSORT.

 

with 850 mw it gets as far as with 650 mw

For minimal I/O algorithm in triples, increase memory by 948.59 Mwords
to 1798.87 Mwords.

For full I/O caching in triples, increase memory by 4612.67 Mwords to
5462.95 Mwords.

A further 462.63 Mwords of memory are needed for the triples to run.
Increase memory to 1312.91 Mwords.

GLOBAL ERROR fehler on processor   0       

 

with 2000  mw it fails in 1PROGRAM * SEWARD

NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1620626048.     BUFFER LENGTH:
32768

NUMBER OF SEGMENTS:  51  SEGMENT LENGTH:   31996696      RECORD LENGTH:
524288

Memory used in sort:      32.55 MW

2:2:fehler:: 4

(rank:2 hostname:stoney33 pid:18948):ARMCI DASSERT fail.
src/common/armci.c:ARMCI_Error():208 cond:0

 

How can I coax it to succeed?

 

Thanks in anticipation, John

 

Linux-2.6.32-131.17.1.bl6.Bull.27.0.x86_64/stoney24(x86_64) 64 bit mpp
version 

 

 ***,C3e_post_cmplx

memory, 2000., m

geomtyp=xyz

Angstrom

geometry={

14

Post-complex

C       -2.196129000     -0.042983000      0.000514000

C       -1.440860000      1.294616000     -0.000428000

O       -1.211911000     -1.073445000     -0.000259000

C       -0.032818000      0.864309000      0.000148000

C        0.034927000     -0.574183000     -0.000063000

H       -2.812390000     -0.173081000     -0.877449000

H       -1.681080000      1.900634000      0.868354000

H        0.842188000      1.480705000      0.000362000

H       -1.680602000      1.899034000     -0.870491000

H        4.030863000      0.289754000     -0.001560000

O        1.002772000     -1.283106000     -0.000134000

O        3.125760000      0.574799000      0.000346000

C        2.587960000     -0.220905000      0.000335000

C       -2.810622000     -0.172680000      0.879793000

}

basis=vtz-f12

{hf;

wf,,,1;}


 uccsd(t)-f12a

---

 

 

Prof. John M. Simmie::Combustion Chemistry Centre

                         NUI Galway::Ireland

 

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