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Re: Limitation CASSCF/Aldet?

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavel,

I believe the current limit is CASSCF(17,17) in C2h group.

Kind regards,
Alex




On Sun Nov 18 '12 9:34am, Solntsev Pasha wrote
----------------------------------------------
>Dear Alex.

>What is a current limitation for ALDET/CASSCF code? Can we run CASSCF(18,18) with symmetry (C2h)? �I tried different values for mwords (from 30 to 200) one or two CPU(OpenMPI). but no luck.

> � � � � � � �Grand Master is running on host pavel-K60IJ
> � � � � � � � rank # � � 1 is running on host pavel-K60IJ

> � � � � �******************************************************
> � � � � �* � � �Firefly version 8.0.0, build number 7450 � � �*
> � � � � �* � Compiled on � �Sunday, � �04-11-2012, 14:37:03 � *
> � � � � �*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.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) � � � �*
> � � � � �******************************************************
>
>
> Intel Core2/ Linux �Firefly version running under Linux.
> Running on Intel CPU: �Brand ID �0, Family �6, Model �23, Stepping 10
> CPU Brand String � �: �Pentium(R) Dual-Core CPU � � � T4300 �@ 2.10GHz
> CPU Features � � � �: �CMOV, MMX, SSE, SSE2, SSE3, SSSE3, MWAIT, EM64T
> Data cache size � � : �L1 32 KB, L2 1024 KB, L3 � � 0 KB
> max � �# of � cores/package : � 2
> max � �# of threads/package : � 2
> max � � cache sharing level : � 2
> Operating System successfully passed SSE support test.
>
>
> PARALLEL VERSION (OpenMPI) RUNNING USING � �2 PROCESSES (NODES)

> EXECUTION OF FIREFLY BEGUN �0:15:10 18-NOV-2012 � �

> � � � � � �ECHO OF THE FIRST FEW INPUT CARDS -
> INPUT CARD>! ================================================================ � � � � � � �
> INPUT CARD>! Input file for FireFly � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! ================================================================ � � � � � � �
> INPUT CARD>! � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! CASSCF(18,18) � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $CONTRL RUNTYP=ENERGY $END � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $CONTRL SCFTYP=MCSCF coord=cart $END � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $CONTRL MAXIT=200 $END � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $CONTRL exetyp=run $END � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $CONTRL ICHARG=0 �MULT=1 $END � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $CONTRL d5=.true. inttyp=hondo icut=11 itol=30 wide=.t. $END � � � � � � � � �
> INPUT CARD> $contrl �fstint=.t. �gencon=.t. $END � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $trans dirtrf=.t. altpar=.t. mode=112 mptran=2 cuttrf=1d-11 $end � � � � � � �
> INPUT CARD> $SYSTEM MWORDS=200 nojac=5 timlim=9999999 $END � � � � � � � � � � � � � � � �
> INPUT CARD> $P2P P2P=.T. XDLB=.T. $end � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $d5 d5=.f. �$end � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $SMP CALL64=.T. csmtx=.t. $END � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $SCF DIRSCF=.TRUE. fdiff=.f. $END � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! CASSCF settings � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $det �group=C2h ncore=72 nact=18 nels=18 pures=.f. � � � � � � � � � � � � � �
> INPUT CARD> nstate=10 wstate(1)=1,1,1,1,1,1,1,1,-0 istsym=2 distci=2 $end � � � � � � � � �
> INPUT CARD> $mcscf cistep=aldet soscf=.t. fors=.t. maxit=300 � � � � � � � � � � � � � � �
> INPUT CARD> �ntrack=10 engtol=1d-12 acurcy=1d-7 �$end � � � � � � � � � � � � � � � � � � �
> INPUT CARD>! end of CASSCF settings � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $guess � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � guess=moread � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � norb=430 � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � norder=1 � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � iorder(71)=76,77,71,72,73,74,75 � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � iorder(80)=81,80 � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> �$end � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> $BASIS gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $END � � � � � � � � � � � � � � �
> INPUT CARD> $moorth syms=1 symden=1 symvec=1 tolsym=1d-7 �$end � � � � � � � � � � � � � �
> INPUT CARD> $DATA � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>CASSCF(18,18)/6-31G(d,p)//MP2/6-311G(d,p) C2h symmetry � � � � � � � � � � � � �
> INPUT CARD>Cnh 2 � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD> � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � � �
> INPUT CARD>C � � � � � �6.0 � � � �0.6691735119 � � � -4.2378194190 � � � �0.0000000000 � �
> INPUT CARD>C � � � � � �6.0 � � � -0.6691735119 � � � -4.2378194190 � � � �0.0000000000 � �
> INPUT CARD>C � � � � � �6.0 � � � �0.6691735119 � � � �4.2378194190 � � � �0.0000000000 � �
> INPUT CARD>C � � � � � �6.0 � � � -0.6691735119 � � � �4.2378194190 � � � �0.0000000000 � �
> INPUT CARD>C � � � � � �6.0 � � � �4.2196455765 � � � -0.6779197684 � � � �0.0000000000 � �
> INPUT CARD>C � � � � � �6.0 � � � -4.2196455765 � � � -0.6779197684 � � � �0.0000000000 � �
> INPUT CARD>C � � � � � �6.0 � � � �4.2196455765 � � � �0.6779197684 � � � �0.0000000000 � �
> �200000000 WORDS OF MEMORY AVAILABLE

> This job is executing on � � 1 unique host(s)
> Minimum number of processes per host is: � �2
> Maximum number of processes per host is: � �2

> Creating thread pool to serve up to � � � � � �128 threads.

> Activating Call64 option.

> Using 64-bit DGEMM by default.
>
>
> Loading P2P interface library... loaded successfully (version 1.C).
> Initializing global P2P interface... topology done.
>
>
>

>In the end of the file i have :
>
>
> � � �MCSCF CALCULATION
> � � � � �-----------------

> ----- NUCLEAR ENERGY ----- = � � �1868.7070895059

> � � --------------------------------------------------
> � � � � �AMES LABORATORY DETERMINANTAL FULL CI
> � � PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
> � � --------------------------------------------------

> THE POINT GROUP � � � � � � � � �= � C2H � �
> THE STATE SYMMETRY � � � � � � � = � BU � � �
> NUMBER OF CORE ORBITALS � � � � �= � 72
> NUMBER OF ACTIVE ORBITALS � � � �= � 18
> NUMBER OF ALPHA ELECTRONS � � � �= � 81 ( � 9 ACTIVE)
> NUMBER OF BETA ELECTRONS � � � � = � 81 ( � 9 ACTIVE)
> NUMBER OF OCCUPIED ORBITALS � � �= � 90
> NUMBER OF CI STATES REQUESTED � �= � 10
> NUMBER OF CI STARTING VECTORS � �= � 10
> MAX. NO. OF CI EXPANSION VECTORS = � 40
> SIZE OF INITIAL CI GUESS MATRIX �= �300
> MAX. NO. OF CI ITERS/STATE � � � = �100
> CI DIAGONALIZATION CRITERION � � = 1.00E-05
> PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.F.
> STATE= � 1 DM2 WEIGHT= � 0.12500 � � STATE= � 2 DM2 WEIGHT= � 0.12500
> STATE= � 3 DM2 WEIGHT= � 0.12500 � � STATE= � 4 DM2 WEIGHT= � 0.12500
> STATE= � 5 DM2 WEIGHT= � 0.12500 � � STATE= � 6 DM2 WEIGHT= � 0.12500
> STATE= � 7 DM2 WEIGHT= � 0.12500 � � STATE= � 8 DM2 WEIGHT= � 0.12500

> SYMMETRIES FOR THE �72 CORE, �18 ACTIVE ARE

> � � CORE= AG � �BU � �AG � �BU � �AG � �BU � �BU � �AG � �BU � �AG �
> � � � � � AG � �BU � �BU � �AG � �AG � �BU � �BU � �AG � �AG � �BU �
> � � � � � BU � �AG � �AG � �BU � �AG � �BU � �BU � �AG � �AG � �BU �
> � � � � � AG � �BU � �BU � �BU � �AG � �AG � �AG � �BU � �BU � �AG �
> � � � � � AG � �BU � �BU � �AG � �AG � �BU � �AG � �BU � �AG � �BU �
> � � � � � BU � �AG � �BU � �AG � �AG � �AU � �BG � �BU � �BU � �AG �
> � � � � � AG � �BG � �BU � �AU � �AG � �BU � �BU � �AG � �AG � �BU �
> � � � � � BU � �AG �

> � ACTIVE= AU � �BG � �BG � �AU � �BG � �AU � �BG � �AU � �AU � �BG �
> � � � � � BG � �AU � �AU � �BG � �BG � �AU � �AG � �BU �
> OPENING FILE DAFL30 WITH � � � 81 LOGICAL RECORDS OF �184900 WORDS
> DAFL30 WILL CONTAIN A MAXIMUM OF � � 234090 PHYSICAL RECORDS OF LENGTH � � �64 WORDS

> EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
> SCHWARZ INEQUALITY OVERHEAD: � � 70293 INTEGRALS, CPU TIME= � � � �0.06

> � � � � �------------------------------
> � � � � �CASSCF INTEGRAL TRANSFORMATION
> � � � � �------------------------------
> AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
> MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = �734157997

> ----- CHOOSING TWO STEPS TRANSFORMATION -----
> NUMBER OF WORDS USED � � �= � 17780883
> NUMBER OF WORDS AVAILABLE = �199999400

> ----- NUCLEAR REPULSION ENERGY = � 1868.70708951
> ----- FROZEN CORE ENERGY � � � = �-2823.73292734

> ... SYMMETRY ... � � � � � CPU = � �0.24
> ... (PQ|RS) -> (PQ|KL) ... CPU = � 92.56
> ... (PQ|KL) -> (IJ|KL) ... CPU = � �3.10

> NUMBER OF (PQ|KL) INTEGRALS WRITTEN � �2620798
> NUMBER OF (IJ|KL) INTEGRALS WRITTEN � � � 5192
> ..... END OF CAS INTEGRAL TRANSFORMATION .....

> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
> CPU � � � �TIME: � STEP = � � 96.06 , �TOTAL = � � � 99.1 SECONDS ( � �1.7 MIN)
> WALL CLOCK TIME: � STEP = � �109.72 , �TOTAL = � � �112.6 SECONDS ( � �1.9 MIN)
> CPU UTILIZATION: � STEP = � � 87.55%, �TOTAL = � � �88.01%

> ADDRESS 0x0900E660 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

> � � � � � � � � � � � � TIMING STATISTICS ON NODE 0:
> CPU � � � �TIME: � STEP = � � �0.02 , �TOTAL = � � � 99.1 SECONDS ( � �1.7 MIN)
> WALL CLOCK TIME: � STEP = � � �0.02 , �TOTAL = � � �112.6 SECONDS ( � �1.9 MIN)
> CPU UTILIZATION: � STEP = � �107.53%, �TOTAL = � � �88.01%

> � �17781483 WORDS OF � �DYNAMIC MEMORY USED
> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT �0:17:02 18-NOV-2012 � �
>
>
>Thank you.

>Pavel.
>
>
>
>


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