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141. PC GAMESS: Woodcrest vs. Opteron performance comparison
... Test 1, Woodcrest 5150, CPU time and relative speedup . ... 100% . ... Test 1, Opteron 285, CPU time and relative speedup . ... Test 2, Woodcrest 5150, Wall clock time and relative speedup . ... Test 2, Opteron 285, Wall clock time and relative speedup . ... Test 1 , single-point direct DFT (B3LYP) energy plus gradient for medium-size system (623 basis functions). ... WinGamess performance comparison page to compare the results of these benchmarks with those obtained on other processors . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/woodcrest_vs_opteron.html -- 28.9 Кб -- 19.02.2009
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142. PC GAMESS benchmarks on Intel Netburst Xeons-based system
... Test 1, Dempsey, CPU time and relative speedup . ... 100% . ... Test 1, Potomac , CPU time and relative speedup . ... Test 2, Dempsey, Wall clock time and relative speedup . ... Test 2, Potomac , Wall clock time and relative speedup . ... Press to visit PC GAMESS' Woodcrest vs. ... Press to visit PC GAMESS Pentium 4 family benchmarks page to compare the results of these benchmarks with those obtained on other Netburst (Pentium 4 and Pentium D) processors. Press to return back to the PC GAMESS vs. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/xeons.html -- 30.5 Кб -- 19.02.2009
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143. PC GAMESS/Firefly test output
... 030568507 0.000000000 0.000000589 0.000000320 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL ENERGY IS -76.0305685069 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5828 -1.3560 -0.7188 -0.5836 -0.5092 A1 A1 B2 A1 B1 1 O 1 S 0.994629 -0.210869 0.000000 -0.069307 0.000000 2 O 1 S 0.020998 0.475856 ... PASS # 1 TOOK 0.01 SECONDS. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/water_out.html -- 36.0 Кб -- 19.02.2009
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144. http://classic.chem.msu.su/gran/gamess/marek/en/menu.htm
. [main] . [FireFly] . Tutorial . Hardware . Basis Sets . [FF Stuff] . Basis Sets . Scripts . [links] .
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/menu.htm -- 3.2 Кб -- 18.02.2009
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145. http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Usage.pdf
... M. Checinski Used Tools Till now I tested some QM programs and visualization tools, and think that choosing the free available PC-Gamess/FireFly for calculation and MacMolPlt for visualization is a very good combination. ... CONTRL $SYSTEM $BASIS $DATA 1st row C1 O 8.0 H 1.0 H 1.0 $END example of a H2O geometry optimization SCFTYP=RHF RUNTYP=OPTIMIZE $END MWORDS=10 $END GBASIS=N21 NGAUSS=3 $END is reserved for a comment 0.0 0.0 0.0 1.0 1.0 0.0 -1.0 1.0 0.0 Output file Output file is often a big file...
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Usage.pdf -- 1018.2 Кб -- 28.10.2008
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146. http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Basis.pdf
v 1.05 Using FireFly in education and research @ home A short introduction in Computational Chemistry & an overview of strength possibilities of PC-Gamess/FireFly and how to make calculations more efficient Part II ґ Benchmark Basis/Correlation Correction This benchmark on basis set was done because calculation time strongly depends on basis set. ... Benchmarks of Basis/Correlation Correction If we use the hough aug-cc-pTZV set we see comparable descriptions of such bond-stretching. ... Basis is 3-21. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Basis.pdf -- 901.3 Кб -- 28.10.2008
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147. http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Hardware.pdf
... Controller ґ southbrigde vs controller 4. ... CPU ґ 1,2,3,4 Core CPU Athlon 64x2, Phenom 9500 1. ... Re v2 PC-6400 System Phenom 9500 ASUS M3A 770 AM2+ 4 GB OCZ Platinum rev2 6400 (4x 1gb; dualchannel) W D360ADAF Raptor SATA PCIe Controller Dawicontrol DC-300E openSuse 10.3 kernel 2.6.22 Tes t Run w ith 4 core s @2200 Clock xxx Mhz C AS -T R C D - TR P ( - T R A S ) x - x - x( - 1 5 ) RAM-Clock 800-555 w all c loc k [s ] c pu utiliz ation 67% 100 % 73% 82% 100 % 100 % 667-555 w all c ...
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Hardware.pdf -- 470.2 Кб -- 28.10.2008
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148. Marek Checinski
Script V1.1 "Run a Joblist" . ... chmod u+x SCRIPT-NAME (only at first time) . specify directories in SCRIPT-NAME (dir for pcg-binaries, basis sets, input-files) . create QUEUE-FILE (UNIX ANSI Textfile, Format: "SUBDIR INPUT-NAME [external basis]" ): i.e. Test/Start CH4-test ahs-ptm3 . Test benzene-a cc-pVDZ-dk . Test/Start SiH4-6N31-pd . ... nohup SCRIPT-NAME QUEUE-FILE ("nohup .. " start script independent in background, logout possible !) . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/script.htm -- 2.4 Кб -- 28.10.2008
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149. Marek Checinski
. Scripts "Collection of run/analysis scripts for linux" . Basis Sets "Collection of different Basis Hybrid-sets" .
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/stuff.htm -- 1.9 Кб -- 28.10.2008
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150. Marek Checinski
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/head.htm -- 1.6 Кб -- 28.10.2008
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151. http://classic.chem.msu.su/gran/gamess/marek/en/links.htm
. FireFly "Freely available ab initio and DFT computational chemistry program" . Catalysis "Leibniz Institut f r Katalyse e.V." . Humboldt Universit t zu Berlin : "Institut f r Chemie" .
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/links.htm -- 2.1 Кб -- 28.10.2008
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152. Marek Checinski
This page was written because computational chemistry applied in the right way has an enormous potential in research. Due to the lack of helpful introductions and a time consumptive orientation in this issue the appliance of this technology is less than it could/should be. Computational chemistry has a kind of elitist reputation, because there are several requirements to use this technology in a serious way. ... M. Checinski ...
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/main.htm -- 2.5 Кб -- 28.10.2008
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153. Marek Checinski
. Tutorial "General introduction for PC-Gamess/FireFly" . Hardware "Benchmark of different hardware configurations" . Basis Sets "Comparision of different basis sets" .
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/pcg.htm -- 2.1 Кб -- 28.10.2008
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154. http://classic.chem.msu.su/gran/gamess/job-manual-en.doc
... Given package is a set of special commands and their handler - JOB program. The command aimed for description of often performed operations with files of PC-GAMESS program (dat, out, pun). ... Commands allow running calculation, performing other programs, data change between files and modification of files. ... Command inserts specified group in file.inp. ... del_g h2o.dat |Command deletes all repetition of| |$basis |specified group in file.inp. ... Command changes contents of group on specified | ...
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Ссылки http://classic.chem.msu.su/gran/gamess/job-manual-en.doc -- 55.0 Кб -- 19.10.2007
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155. http://classic.chem.msu.su/gran/gamess/largescale.pdf
Large-scale QC modeling using PC GAMESS package. ... PC GAMESS vs. ... Modeling of large systems linear scaling methods for HF, DFT , CIS, TDHF, and TDDFT Linear scaling methods , current status Fast linear scaling Coulomb (J matrix) assembly via QFMM and near-field J engine State-of-the-art grid-based ExchangeCorrelation integration for linear scaling DFT and TDDFT State-of-the-art linear scaling HF exchange (K matrix) assembly for HF, hybrid ...
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Ссылки http://classic.chem.msu.su/gran/gamess/largescale.pdf -- 888.7 Кб -- 22.11.2006
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156. http://classic.chem.msu.su/gran/gamess/gencon.pdf
... General Contraction (GC) i=j cijxkylzmexp(-jr2) common set of exponents within each shell type (very) long expansions Examples: Roos' ANO, Dunning's cc-pVXZ (to some degree) Standard Direct Fock matrix formation code loop over all shells (P index) loop over Q P, Q in P domain loop over all shells (R index) Ї loop over S R, S in R domain Check (PQ|RS) using selection criterion Calculate non-negligible (PQ|RS) if any Add their contributions ...
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Ссылки http://classic.chem.msu.su/gran/gamess/gencon.pdf -- 69.8 Кб -- 22.11.2006
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157. http://classic.chem.msu.su/gran/gamess/gcmcscf.pdf
Fast direct large-scale MCSCF code for Segmented and General Contraction Basis Sets Alexander A. Granovsky Laboratory of Chemical Cybernetics, M.V. Lomonosov Moscow State University, Moscow, Russia September 14, 2005 Large-scale MCSCF Main steps of MCSCF iteration ( unfolded two step type) Integral transformation CI problem DM1 DM2 calculation ... Alternative approach: (pq|) ... Reminiscence: Fock Matrix F2(D) = J(D) - K(D) J = (|) ...
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Ссылки http://classic.chem.msu.su/gran/gamess/gcmcscf.pdf -- 96.1 Кб -- 22.11.2006
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158. http://classic.chem.msu.su/gran/gamess/eri_ineqs.pdf
Searching efficient inequalities for 2-e AO integrals screening Alexander A. Granovsky* Vladimir I. Pupyshev+ + *Laboratory of Chemical Cybernetics Laboratory of Molecular Structure and Quantum Mechanics M.V. Lomonosov Moscow State University, Moscow, Russia November 15, 2006 Notations p, q, r, s - atomic orbitals (pq|rs) - 2-e integral in AO basis Chemical notation: p(1) q(1), r(2), s(2) Simple known inequalities Schwarz ... 1 (6) Combining them together |(pq|rs)| ...
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Ссылки http://classic.chem.msu.su/gran/gamess/eri_ineqs.pdf -- 62.7 Кб -- 21.11.2006
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159. http://classic.chem.msu.su/gran/gamess/table_qdpt2.pdf
... ib)] a + b - i - j + E B Loop over i Loop over j Loop over a Ї Calculate tb = (ia | ... ib)] Ї Loop over B ґ Calculate = a - ґ Special sum over b: ґ Accumulate i - j + EB W =W + b tb b + Ї End loop over B End loop over a End loop over j End loop over i Present work goals Further reduce computational costs Reduce algorithmic complexity Formal analysis of the computational costs Each particular type of terms results in computational ... Ngrid Calculate S ( ) , =1.. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/table_qdpt2.pdf -- 224.3 Кб -- 02.11.2006
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160. http://classic.chem.msu.su/gran/gamess/cis.pdf
Exploiting non-Abelian symmetry in AO-driven CIS, RPA, and TDDFT calculations Alex A. Granovsky Laboratory of Chemical Cybernetics, M.V. Lomonosov Moscow State University, Moscow, Russia February 15, 2006 RPA & TDDFT master equation RPA & TDDFT master equation A and B matrices RPA & TDDFT master equation How to solve? ... The most efficient way to evaluate this part of the matrixvector product is to use MO basis. ... The symmetry is defined by the symmetry of the target CIS state Reminiscence. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/cis.pdf -- 282.1 Кб -- 25.06.2006
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