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41. Not kidding at all: PC GAMESS/Firefly v. 7.1.E benchmarks on Intel Core
Number of cores used . ... Intel Quad-core Core i7 920 2.67 GHz, overclocked to 2.93 GHz, Asus P6T-Deluxe Mainboard, 6x2GB (triple channel) Corsair DDR3-1333 RAM@1333 MHz, 4x Seagate 500 GB SATA-2 Barracuda-11 configured as software RAID-0, Linux Opensuse 11.0 64-bit. ... Press to visit Firefly version 8.0.0 beta Intel AVX-enabled Core i7 2600K benchmarks page . ... Press to visit PC GAMESS/Firefly version 7.1.E Core 2 Quadro Q9550 (Yorkfield) benchmarks page . ... Press to visit the PC GAMESS vs. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/corei7.html -- 22.9 Кб -- 17.04.2011
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42. Hyperthreading that works: PC GAMESS/Firefly v. 7.1.F benchmarks on Intel Core
... Intel Quad-core Core i7 940 2.93 GHz, Asus P6T-Deluxe Mainboard, 6x2GB (triple channel) DDR3-1333 RAM@1333 MHz, four Seagate 1 TB SATA-2 ST31000340NS HDDs, Windows Server 2008 Enterprise x64. ... Press to visit Firefly version 8.0.0 beta Intel AVX-enabled Core i7 2600K benchmarks page . ... Press to visit Firefly version 7.1.G Intel dual Quad-core Xeon W5580 benchmarks page . ... Press to visit PC GAMESS v. 7.1 performance and scalability on 16-core Intel Tigerton (Xeon X7350)-based system page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/corei7_940.html -- 26.7 Кб -- 17.04.2011
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43. Just kidding: PC GAMESS/Firefly v. 7.1.C benchmarks on Atom-based system
... Standard MP4 benchmark . ... Press to visit Firefly version 8.0.0 beta Intel AVX-enabled Core i7 2600K benchmarks page . ... Press to visit PC GAMESS/Firefly version 7.1.F Core i7 940 benchmarks page (Windows 64-bit, HTT and Turbo Boost Technology enabled) . Press to visit PC GAMESS/Firefly version 7.1.E Core i7 benchmarks page (Linux 64-bit, HTT and Turbo Boost Technology disabled) . Press to visit PC GAMESS/Firefly version 7.1.E Core 2 Quadro Q9550 (Yorkfield) benchmarks page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/atom.html -- 15.3 Кб -- 17.04.2011
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44. Not bad but not phenomenal at all: Firefly v. 7.1.G benchmarks on AMD Phenom II
... Standard MP4(SDTQ) benchmark, Wall clock time and relative speedup . ... Hardware: AMD Quad-core Phenom II X4 955 Black Edition 3.2 GHz, Asus M4A79T Deluxe Mainboard, 4x2GB (dual channel, unganged mode) DDR3-1333 ECC unbuffered RAM@1333 MHz, four WDC 1 TB SATA-2 WD10 02FBYS-02A6B0 HDDs. ... Press to visit Firefly version 7.1.G Intel dual Quad-core Xeon W5580 benchmarks page . ... Press to visit PC GAMESS v. 7.1 performance and scalability on 16-core Intel Tigerton (Xeon X7350)-based system page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/phenom_ii.html -- 22.7 Кб -- 17.04.2011
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45. Firefly/PC GAMESS DOCUMENTATION - NEW MP2 GRADIENT CODE
New semidirect MP2 properties/gradient code was developed to speed up MP2 gradient and related jobs , to seriously reduce memory demands and to allow efficient parallel execution . ... New code is triggered on by the presence of METHOD=1 keyword in $MP2 group and its behavior is further controlled by either $MP2 GRDMET=1 $END or $MP2 GRDMET=2 $END (the default) switch. ... Below is the recommended part of the input file to be used with the new MP2 gradient code: . ... PC GAMESS/Firefly' NBO code . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/mp2grd.html -- 12.6 Кб -- 11.11.2010
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46. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using
Standalone Intel/AMD-based SMP/multicore system running under Windows NT 4.0/Windows 2000/Windows XP/Windows Server 2003/Windows Vista/Windows Server 2008/Windows 7. ... use of several physical disks to run each PC GAMESS/Firefly process so that each copy uses only its own HDD. ... Documentation on the command line options . Documentation on the PC GAMESS/Firefly to MPI bindings . ... Finally, you should replace the default mpibind.dll by the MPI binding dll for NT-MPICH-SMP . ... Default is 100. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_nt-mpich-smp.html -- 7.2 Кб -- 11.11.2010
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47. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using
Either several (at least two) Intel/AMD-based computers having identical or similar hardware configuration and running in the local network environment under the control of Windows NT 4.0, Windows 2000, Windows XP, Windows Server 2003, Windows Vista, Windows Server 2008, or Windows 7. ... The 32-bit MPICH.NT package must be installed on all computers to be used to run PC GAMESS/Firefly in parallel. ... Documentation on the PC GAMESS/Firefly to MPI bindings . ... Default is 32768. ... Default is false. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_mpich.nt.html -- 8.3 Кб -- 11.11.2010
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48. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using
Either several (at least two) Intel/AMD-based computers having identical or similar hardware configuration and running in the local network environment under the control of Windows NT 4.0, Windows 2000, Windows XP, Windows Server 2003, Windows Vista, Windows Server 2008, or Windows 7. ... The 32-bit NT-MPICH package (the part of MP-MPICH) must be installed, including MPI dynamic link libraries and cluster management service, on all computers to be used to run PC GAMESS/Firefly in parallel. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_nt-mpich.html -- 8.6 Кб -- 11.11.2010
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49. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using WMPI
Either several (at least two) Intel/AMD-based computers having identical or similar hardware configuration and running in the local network environment under the control of Windows NT 4.0, Windows 2000, Windows XP, Windows Server 2003, Windows Vista, Windows Server 2008, or Windows 7 (Windows 98 and WinMe are also supported). ... Please consult with the WMPI documentation (file Readme.txt, sections 1,3,and 4) before start experimenting with parallel PC GAMESS/Firefly runs. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_wmpi.html -- 10.1 Кб -- 11.11.2010
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50. The PC GAMESS/Firefly Home Page
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Ссылки http://classic.chem.msu.su/ -- 1.4 Кб -- 13.08.2010
[ Сохраненная копия ] Ссылки http://classic.chem.msu.su/gran/gamess/pcgamess_index.html -- 1.4 Кб -- 13.08.2010
[ Сохраненная копия ] Ссылки http://classic.chem.msu.su/gran/gamess/secure/downloads_real.shtml -- 1.4 Кб -- 13.08.2010
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[ Сохраненная копия ] Ссылки http://classic.chem.msu.su/gran/gamess/pcgamess_index.html -- 1.4 Кб -- 13.08.2010
[ Сохраненная копия ] Ссылки http://classic.chem.msu.su/gran/gamess/secure/downloads_real.shtml -- 1.4 Кб -- 13.08.2010
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51. PC GAMESS/Firefly DOCUMENTATION - SMP, multicore and HTT features
From the PC GAMESS/Firefly' point of view, multicore processors (e.g., Pentium D, mutli-core Xeons, Intel Core Duo, Core 2 Duo, Core 2 Quad, etc...; dual, tri-, and quad-core AMD's processors) very closely resemble a standard single-core based SMP systems. ... If you run PC GAMESS/Firefly in SMP environment, you can set integer variable mklnp of the $system group to be equal to the number of physical (not logical) CPU cores to be used by the PC GAMESS/Firefly job via multithreading. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/smp.html -- 7.0 Кб -- 01.05.2010
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52. List of the PC GAMESS specific options up to PC GAMESS version 5.2
The PC GAMESS specific options up to PC GAMESS version 5.2 . See the PC GAMESS/Firefly readme files for the most recent options. ... See also the list of available options in the description of the relevant $MP3, $MP4 groups below, as well as MP3/ MP4- related hints . This option is not supported by the PC GAMESS versions earlier than v. 5.1 . ... This option is not supported by the PC GAMESS v. 4.0 . ... This option is not supported by the PC GAMESS versions earlier than v. 5.1 .True. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/options.html -- 58.8 Кб -- 15.03.2010
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53. http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Install_Notes_Usage_Guide_Rev3.pdf
... Note that this build is NOT recommended for use to run any Windows applications other than Firefly! ... The main seven native Mac applications located in the root of the RUN - FIREFLY - JOBS folder are: Run - Firefly - Job -1-Core Run - Firefly - Job -2-Cores Run - Firefly - Job -4-Cores Run - Firefly - Job -8-Cores Run - Firefly - Job -Interactive Run - Firefly - Job -Interactive-Batch runfireflymac.sh STOP- FIREFLY - ... KNOWN LIMITATION FOR STOP-FIREFLY-JOBS APPLICATION!* ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Install_Notes_Usage_Guide_Rev3.pdf -- 680.8 Кб -- 07.03.2010
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54. http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Quick_Start_Guide_Rev3.pdf
... The main seven native Mac applications located in the root of the RUN - FIREFLY - JOBS folder are: Run - Firefly - Job -1-Core Run - Firefly - Job -2-Cores Run - Firefly - Job -4-Cores Run - Firefly - Job -8-Cores Run - Firefly - Job -Interactive Run - Firefly - Job -Interactive-Batch runfireflymac.sh STOP- FIREFLY - Simply select and drag and drop your input file onto the run application and it will start your Firefly jobs for you. ... This will generate the text input for your job. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Quick_Start_Guide_Rev3.pdf -- 650.6 Кб -- 07.03.2010
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55. The PC GAMESS/Firefly hints
The PC GAMESS/Firefly hints (somewhat outdated) . ... This will help you to select the optimal settings for your particular PC GAMESS/Firefly job. ... Generally, consider any direct method as being only the last resort in the case of the disk space limitations. ... Memory. Generally, it is not recommended to allow the PC GAMESS/Firefly job to use more memory than the amount of physical memory available on your system (though, there are some exceptions also). ... Job specific. MP2 . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/hints.html -- 17.5 Кб -- 23.02.2010
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56. Marek Checinski
. Ahlrichs' 2005 "SVP, TZVP, TZVPP, QZVPP H-Rn " . Ahlrichs' Hybrid Set " H-Ar SVP, Sc-Hg TVP" . Ahlrichs' Hybrid Set " H-Ar TZVP, Sc-Hg QZVP" . Dunning's 1998/2005 "cc-pVTZ-dk H-Kr " . Dunning's 1998/2005 "cc-pVQZ-dk H-Kr " . Dunning's Hybrid Set "cc-pVDZ H-Kr , cc-pVTZ-dk Sc-Zn " . Dunning's 1998/2005 "aug-cc-pVTZ-dk H-Kr " . Dunning's Hybrid Set "aug-cc-pVDZ H-Kr , aug-cc-pVTZ-dk Sc-Zn " .
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/basis.htm -- 2.9 Кб -- 22.02.2010
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57. PC GAMESS/Firefly DOCUMENTATION - TDHF
PC GAMESS/Firefly TIME DEPENDENT HARTREE-FOCK MODULE $TDHF group required when RUNTYP=TDHF required when CITYP=TDHF For description of $TDHF group for RUNTYP=TDHF frequency-dependent (hyper)polarizabilities calculations please refer to the generic documentation. The only related point which should be mentioned here is that starting from the PC GAMESS v. 7.0 build # 3448, TDHF and DFT code were extended to allow calculation of static and dynamic (hyper)polarizabilities using runtyp=tdhf. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/tdhf.html -- 7.9 Кб -- 15.02.2010
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58. PC GAMESS/Firefly DOCUMENTATION - Quantum Fast Multipole Method
PC GAMESS/Firefly' LINEAR SCALING QFMM-BASED CODE FOR LARGE-SCALE DIRECT HF DFT. ... This step is performed using FMM (fast multipole method) technique. ... At present, there are two algorithms implemented in the PC GAMESS/Firefly to perform this step. ... The following is the description of the generic QFMM options common to both GAMESS (US) and the PC GAMESS/Firefly: $FMM group (relevant if QFMM selected in $INTGRL) This group controls the quantum fast multipole method evaluation of Fock matrices. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/qfmm.html -- 13.3 Кб -- 15.02.2010
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59. PC GAMESS/Firefly DOCUMENTATION - Potential Energy Surface (PES) scan features
This group allows you to probe a potential energy surface along a grid of points. The scan can be made for any SCFTYP, or for the MP2 or CI surface. IVEC1 = an array of two atoms, defining a coordinate from the first atom given to the second. ... DISP1 = step size for the coordinate. ... Press to view sample input file for GAMESS (US) style relaxed scans using DLCs . ... Download Firefly-specific samples on scans over internal coordinates using DLCs . ... New MP2 gradient code documentation . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/scan.html -- 4.8 Кб -- 15.02.2010
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60. PC GAMESS/Firefly DOCUMENTATION - FASTINTS/GENCON MODULES
The newly developed 2-electron integrals/fock matrix build/integral transformation modules (fastints) are intended to speed up direct HF/DFT/CIS/ TDHF/TDDFT/MCSCF runs. ... For very large molecular systems and HF/DFT, the new code can be used in conjuction with the linear scaling QFMM code, see this link for additional information on QFMM implementation in the PC GAMESS/Firefly. ... GENCON=.TRUE./ ... Spherical Basis Functions . ... New MP2 gradient code documentation . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/fastint.html -- 27.9 Кб -- 15.02.2010
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