Sergey Matveev
sergeym@bgsu.edu
But there is another question: how can I apply this to solve our problem?
In other words, how do I need to construct the input file?
Warmest regards,
Sergey
On Wed Nov 21 '12 0:45am, Alex Granovsky wrote
----------------------------------------------
>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.htmhttp://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.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://classic.chem.msu.su/gran/firefly/index.htmlhttp://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.
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