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Re^3: Out of memory

Alex Granovsky
gran@classic.chem.msu.su


Dear Sergey,

typically, there is no code in Firefly that requires such a large amount of RAM.

I'd suggest you to set:

 $mcscf soscf=.t. fullnr=.f. $end

i.e. not to use fullnr but rather soscf.

In addition, I'd suggest you to read this document:

http://classic.chem.msu.su/gran/gamess/mcscf.html

This should reduce memory demands to just 20 or 30 mwords.


Hope this helps.

Kind regards,
Alex Granovsky


On Wed Nov 21 '12 2:29am, Sergey Matveev wrote
----------------------------------------------
>Thanks a lot, Dr. Granovsky!

>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.htmhttp://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.htmlhttp://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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