Firefly and PC GAMESS-related discussion club

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Pasquale Morvillo
pasquale.morvillo@portici.enea.it

pasquale


On Wed Apr 21 '10 10:27am, Stefan Boresch wrote
-----------------------------------------------
>I am using firefly 7.1.G, "Serial/parallel Linux binaries linked with MPICH, optimized for Pentium 4, Pentium D, Xeon, Intel Core 2 (Conroe/Merom/Woodcrest/Clovertown etc..., Penryn/Harpertown etc...), Intel Core i7 (Nehalem etc..) processors, as well as for AMD Phenom (tri- and four-core)/AMD Barcelona (four-core Opterons) processors."

>The OS is Ubuntu 9.10,
>Linux loop 2.6.31-20-generic #58-Ubuntu SMP Fri Mar 12 04:38:19 UTC 2010 x86_64 GNU/Linux

>Any standard jobs work fine. I have now tried to "activate" multiple
>cores, but when I set mklnp=4, the performance slows down to a crawl.
>(Geometry optimization of water, 6-31G, takes minutes instead of a
>fraction of a second on a single core; indeed in top I see 4 "fireflies", each with 20-30% CPU utilization...

>I also tried the standard (MPI) parallel mode (-np 2 on the command line); but with the small system it's not clear whether I run on more than one core ...

>Obviously, I am doing something wrong, but I am also wondering whether
>the documentation is up to date / fully accurate for 7.1.G?. E.g., one readme advises to set
>$smp call64=.t. $end
>It seems to me, however, that even in the absence of this statement
>the 64 bit is being used (I add relevant output from a run without any special options set).

>The real applications we have in mind have appr. 80-100 electrons, to
>be handled with 6-31G(d) or (slightly) better, and we'll work our way through plain SCF, B3LYP up to MP2. Thus, getting the most out of our quadcores would be nice.

>(For what it's worth, the machines in our cluster, where the real work will be done, are not core i7, but Intel(R) Core(TM)2 Quad  CPU   Q9550  @ 2.83GHz)

>Thanks in advance,

>Stefan Boresch

>Plain input file (which runs as expected):

>

 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=UNIQUE MAXIT=100 $END
 $BASIS  GBASIS=N31 NGAUSS=6 $END
 $DATA
WATER, cart. coord.
C1
OXYGEN      8.0     0.0000000000        0.0000000000        0.0000000000
HYDROGEN    1.0     1.4324122987        0.0000000000        1.0299006633
HYDROGEN    1.0    -1.4324122987        0.0000000000        1.0299006633
 $END

>Relevant output:
>

          ******************************************************
          *Firefly (PC GAMESS) version 7.1.G, build number 5618*
          *   Compiled on    Thursday,  26-11-2009, 20:43:46   *
          *Code development and Intel/AMD specific optimization*
          *  Copyright (c) 1994, 2009 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 *
          *                      e-mail:                       *
          *               gran@classic.chem.msu.su             *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************

          ******************************************************
          * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, *
          *  GAMESS (US) 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)        *
          ******************************************************


 Core i7    / Linux  Firefly version running under Linux.
 Running on Intel CPU:  Brand ID  0, Family  6, Model  26, Stepping  5
 CPU Brand String    :  Intel(R) Core(TM) i7 CPU         920  @ 2.67GHz 
 CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, HTT, MWAIT, EM64T
 Data cache size     :  L1 32 KB, L2  256 KB, L3  8192 KB
 max    # of   cores/package :   8
 max    # of threads/package :  16
 max     cache sharing level :  16
 actual # of   cores/package :   4
 actual # of threads/package :   8
 actual # of threads/core    :   2
 Operating System successfully passed SSE support test.


 PARALLEL VERSION (MPICH) RUNNING IN SERIAL MODE USING SINGLE PROCESS

 EXECUTION OF FIREFLY BEGUN 12:56:15 LT  20-APR-2010
[snip]
 Warning: HTT is enabled, bitmask of physically unique cores is 0x000000F0

 SMT aware parts of program will use              2 threads.

 Creating thread pool to serve up to            128 threads.

 Activating Call64 option.

 Using 64-bit DGEMM by default.

[ This message was edited on Mon Apr 26 '10 at 11:06pm by the author ]