Ceilidh ... Re: Out of memory

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Re: Out of memory

Alex Granovsky
gran@classic.chem.msu.su

Hi,

See these threads for discussion on memory limits:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6911-1138+00.htm

Note this memory is per Firefly's instance, not for the
entire parallel process. You are actually trying to allocate
32 GB of virtual memory.

Kind regards,
Alex Granovsky

On Sat Nov 17 '12 0:39am, Sergey Matveev wrote
----------------------------------------------
>Dear all, I have the next problem with my job.

>As the output I have the next lines:

> Grand Master is running on host opt2177.ten.osc.edu
> rank # 1 is running on host opt2177.ten.osc.edu
> rank # 2 is running on host opt2177.ten.osc.edu
> rank # 3 is running on host opt2177.ten.osc.edu
> rank # 4 is running on host opt2177.ten.osc.edu
> rank # 5 is running on host opt2177.ten.osc.edu
> rank # 6 is running on host opt2177.ten.osc.edu
> rank # 7 is running on host opt2177.ten.osc.edu

> ******************************************************
> * Firefly version 8.0.0, build number 7420 *
> * Compiled on Monday, 08-10-2012, 14:53:38 *
> *Code development and Intel/AMD specific optimization*
> * Copyright (c) 1994, 2012 by Alex A. Granovsky, *
> * Firefly Project, Moscow, Russia. *
> * Some parts of this program include code due to *
> * work of Jim Kress, Peter Burger, and Robert Ponec. *
> ******************************************************
> * Firefly Project homepage: *
> * http://classic.chem.msu.su/gran/firefly/index.html http://classic.chem.msu.su/gran/firefly/index.html *
> * e-mail: *
> * gran@classic.chem.msu.su *
> * This program may not be redistributed without *
> * the specific, written permission of its developers.*
> ******************************************************

> ******************************************************
> * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, *
> * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 *
> * FROM IOWA STATE UNIVERSITY *
> * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
> * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
> * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
> * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
> * J.COMPUT.CHEM. 14, 1347-1363(1993) *
> ******************************************************
>
>
> AMD Phenom / Linux Firefly version running under Linux.
> Running on AMD CPU : CPU Generation 15, Family 16, Model 4, Stepping 2
> CPU Brand String : Quad-Core AMD Opteron(tm) Processor 2380
> CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSE4A, MASSE, MWAIT, AMD64
> Data cache size : L1 64 KB, L2 512 KB, L3 6144 KB
> max # of cores/package : 4
> Operating System successfully passed SSE support test.
>
>
> PARALLEL VERSION (MVAPICH) RUNNING USING 8 PROCESSES (NODES)

> EXECUTION OF FIREFLY BEGUN 13:27:46 16-NOV-2012

> ECHO OF THE FIRST FEW INPUT CARDS -
> INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=ENERGY exetyp=check
> INPUT CARD> ICHARG=-2 MULT=2 d5=.t. ECP=READ UNITS=ANGS $END
> INPUT CARD> $system timlim=60000 MWORDS=500 kdiag=-1 $end
> INPUT CARD> $GUESS GUESS=MOREAD NORB=376 $END
> INPUT CARD> $smp call64=.t. $end
> INPUT CARD> $SCF DIRSCF=.t. DIIS=.T. $END
> INPUT CARD> $DET NCORE=107 NACT=10 NELS=15 PURES=.F.
> INPUT CARD> WSTATE(1)=1,1,1,1 distci=8
> INPUT CARD> NSTATE=4 iroot(1)=1 $END
> INPUT CARD> !$TRANS dirtrf=.t. altpar=.t. mptran=2 mode=112 cuttrf=1d-13 $end
> INPUT CARD> $mcscf CISTEP=aldet FULLNR=.TRUE. maxit=300
> INPUT CARD> MICIT=10 istate=1 $end
> INPUT CARD> $DATA
> INPUT CARD>IrBr6 ...orbitals...
> INPUT CARD> C1
> INPUT CARD>IRIDIUM 77.0 0.000007000 0.000000000 0.000007000
> INPUT CARD>S 3
> INPUT CARD> 1 30.000000000 0.30797903228
> INPUT CARD> 2 27.000000000 -0.46726361781
> INPUT CARD> 3 13.961973911 0.47161003146
> INPUT CARD>S 1
> INPUT CARD> 1 5.3956977802 1.0000000
> INPUT CARD>S 1
> INPUT CARD> 1 1.2149128721 1.0000000
> INPUT CARD>S 1
> INPUT CARD> 1 0.55885743756 1.0000000
> INPUT CARD>S 1
> INPUT CARD> 1 0.14097974313 1.0000000
> INPUT CARD>S 1
> INPUT CARD> 1 0.50021924989E-01 1.0000000
> INPUT CARD>P 4
> INPUT CARD> 1 15.902664143 -0.16290720099
> INPUT CARD> 2 14.415830698 0.23483212987
> INPUT CARD> 3 5.7597608991 -0.30305337176
> INPUT CARD> 4 1.5008913108 0.55512982069
> INPUT CARD>P 1
> INPUT CARD> 1 0.72348035957 1.0000000
> INPUT CARD>P 1
> INPUT CARD> 1 0.32785980328 1.0000000
> INPUT CARD>P 1
> INPUT CARD> 1 0.56000000000E-01 1.0000000
> INPUT CARD>D 4
> INPUT CARD> 1 8.6321692504 0.75000099949E-01
> INPUT CARD> 2 6.5898192302 -0.17326965173
> INPUT CARD> 3 1.5808379663 0.55065196913
> INPUT CARD> 4 0.71827834905 0.85273641436
> INPUT CARD>D 1
> INPUT CARD> 1 0.30571851998 1.0000000
> INPUT CARD>D 1
> INPUT CARD> 1 0.11827071879 1.0000000
> CHECK SHOWS $CONTRL GROUP SYNTAX IS OK
> CHECK SHOWS $SYSTEM GROUP SYNTAX IS OK
> CHECK SHOWS $MPI GROUP INPUT IS NOT PRESENT
> 500000000 WORDS OF MEMORY UNAVAILABLE

> Fatal error in mem init, error code = 14

> TIMING STATISTICS ON NODE 0:
> CPU TIME: STEP = 0.15 , TOTAL = 0.8 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.15 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 98.52%, TOTAL = 100.00%

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 13:27:47 16-NOV-2012

>As we understand 500MW are equal to 4Gb moreover the available memory is 16gb and also number of cores can be increased up to 8.

>We provided an experiment with properties presented above and obtained Fatal error with memory.

>We will be very thankful for any advice. If it is required I can send the input file too.

Wed Nov 21 '12 0:45am

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