Stefan Boresch
stefan@mdy.univie.ac.at
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.