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81. PC GAMESS v. 7.0.4: Opteron Rev. E vs. Opteron Rev. F performance comparison
... Test 1, Opteron 285 (Rev. E) 2.6 GHz, CPU time, . ... 2600 . ... Test 1, Opteron 2220 SE (Rev. F) 2.8 GHz, CPU time, . ... Test 2, Opteron 285 (Rev. E) 2.6 GHz, Wall clock time, . ... Test 2, Opteron 2220 SE (Rev. F) 2.8 GHz, Wall clock time, . ... Test 5 (PC GAMESS version 7.0.3 code), Opteron 285 (Rev. E) 2.6 GHz, CPU time, . ... Test 5 (PC GAMESS version 7.0.3 code), Opteron 2220 SE (Rev. F) 2.8 GHz, CPU time, . ... Press to visit PC GAMESS' eight core systems performance comparison page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/revf.html -- 46.0 Кб -- 25.04.2009
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82. Fair comparison: PC GAMESS/Firefly v. 7.1.E benchmarks on Intel Core 2 Quadro
Number of cores used . ... Standard MP4(SDTQ) benchmark, Wall clock time and relative speedup . ... Intel Quad Core 2.83 GHz Q9550 CPU on an Asus P5Q board (Intel P45 chipset), 4x4 GB DDR-2 800 MHz RAM (total 16 GB), 2x 640 GB Samsung SATA-2 hard disks configured as software RAID-0, Linux Opensuse 64-bit kernel 2.6.25.18-0.2-default. ... Harpertown performance comparison 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/yorkfield.html -- 21.8 Кб -- 25.04.2009
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83. PC GAMESS benchmarks and scalability on various eight-core (four dual-core and
... Intel dual-core Xeon MP 7020 (Paxville MP) 2.67 GHz, 667 MHz FSB, 1 MB L2 cache per core, four-processor (eight CPU cores), SR4850HW4 platform (Harwich), Intel E8501 chipset, 8x1GB DDR2 400 Mhz RAM, 200 GB RAID 0 volume, Windows 2003 Enterprise Edition x64 SP 2 RC . ... AMD dual-core Opteron 885 2.6 GHz rev. E, four-processor (eight CPU cores), Tyan 4882 platform, 16 GB DDR 400 MHz ECC registered RAM (dual channel), 74GB Seagate Cheetah 10K SCSI Drive, Windows 2003 Enterprise Edition x64 . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/eight_core_systems.html -- 155.5 Кб -- 25.04.2009
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84. PC GAMESS benchmarks and scalability on 21-node Infiniband Pentium 4 Linux
... Intel Pentium 4 E Prescott (revision F41) 3.4 GHz processor, 800 MHz FSB, Intel SE7221BK1-E baseboard, RAM 4x512 MB DDR2 533 Kingston (dual channel), HDD 80 Gb SATA Seagate, HTT disabled in BIOS. 21 nodes, interconnect: Mellanox Infiniband HCA 8x PCI-e MT25208, Mellanox MTS2400 IB switch, OS Linux SUSE Profesional 9.3, IBGD-1.8.0, mvapich version 0.9.8 (vapi). ... Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on SKIF K-1000 (large Opteron Infiniband Linux cluster) . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/rsuib.html -- 40.6 Кб -- 25.04.2009
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85. PC GAMESS benchmarks and scalability on SKIF K-1000 - large Infiniband Opteron
... SKIF K-1000 cluster , AMD Opteron 248, 2.2 GHz, dual processor, TYAN S2881G2NR baseboard, RAM - 8x512 MB DDR 333 (Corsair Memory 512 MB PC2700), HDD 160 GB IDE, 288 nodes, interconnect: Fat Tree Full Bisectional Bandwidth Infiniband, Mellanox MTS-2400 IB switch, Fedora Core Linux, InfiniBand software stack OpenIB v. 1.1, mvapich version 0.9.8 (ibverbs). ... Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on 21-node Pentium 4 Infiniband Linux cluster page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/skif.html -- 61.5 Кб -- 25.04.2009
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86. PC GAMESS scalability: comparison of dynamic vs static load balancing on
... Test 1, dynamic load balancing, Wall clock time and relative speedup . Test 1, static load balancing, Wall clock time and relative speedup . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/dlb_benches.html -- 82.9 Кб -- 25.04.2009
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87. PC GAMESS v. 7.0.7 benchmarks and scalability on Myrinet Opteron Linux cluster
... We are grateful to Scott Atchley (Myricom) for providing us by benchmark data on this cluster. ... Press to visit PC GAMESS v. 7.0.7 benchmarks and scalability on large Opteron Pathscale Infinipath Infiniband Linux cluster page . Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on SKIF K-1000 (another large Opteron Infiniband Linux cluster) page . Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on 21-node Pentium 4 Infiniband Linux cluster page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/mpich-mx.html -- 16.4 Кб -- 25.04.2009
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88. PC GAMESS v. 7.1.1 benchmarks and scalability on Infiniband Opteron Windows CCS
... Windows Compute Cluster Server located at the Microsoft Enterprise Engineering Center. ... Press to visit PC GAMESS v. 7.0.7 benchmarks and scalability on Opteron Myrinet Linux cluster page . Press to visit PC GAMESS v. 7.0.7 benchmarks and scalability on large Opteron Pathscale Infinipath Infiniband Linux cluster page . Press to visit PC GAMESS v. 7.0.4 benchmarks and scalability on SKIF K-1000 (another large Opteron Infiniband Linux cluster) page . ... Press to visit PC GAMESS' Woodcrest vs. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/ccs.html -- 35.7 Кб -- 25.04.2009
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89. http://classic.chem.msu.su/gran/gamess/parmp4.pdf
MP4) . 30 2000 . 2-4) - (MP2-MP4). CCSD, QCISD, BD. ... E(MP4-S), N5 N, E(MP4-DQ) N6. ... E(MP4-T) E(MP4-SDTQ) . ... MP4, CCSD(T), QCISD(T), BD(T) E(MP4-T). E(MP4-T) : abc 1 n V wijk (1). E(MP4 - T) = - 36 i , j ,k a ,b ,c abc ijk - 2 wijk . abc , . wijk abc , , , - , . 1. ( ), abc wijk , 2 n (n 2 - 1) V 3 (n + V ) ; 2. wijk abc "" ґ i, j, k abc wijk a, b, c. , "" , SMP . ... PC GAMESS MPI . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/parmp4.pdf -- 120.6 Кб -- 28.03.2009
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90. Lesson 1: getting the most power of your multicore, SMP system or cluster with
This is very short lesson. ... The reason of this is that dynamic load balancing allows the PC GAMESS/Firefly to use coarser-grained parallel algorithms with much less work duplicated across nodes and typically with much more efficient, optimized memory access patterns. ... To activate dynamic load balancing, just add the following line to your PC GAMESS/Firefly input: . ... Details on the MP2 energy code and p2p interface implementation in the PC GAMESS/Firefly. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/lesson_1.html -- 3.4 Кб -- 28.03.2009
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91. Potential Energy Surfaces with PC GAMESS/Firefly
For relaxed scans, you should use the RUNTYP=rsurface, and use ifreez in $statpt and PC GAMESS/Firefly-specific extensions in the $surf group. ... Below is the sample for CH3-CH3 molecule. CONTRL RUNTYP=rsurface NZVAR=18 COORD=ZMT mplevl=2 $END $SYSTEM TIMLIM=500 MEMORY=30000000 $END $BASIS GBASIS=tzv ndfunc=1 $END ! To freeze coord # 12 during constrained optimization $statpt opttol=1d-5 nstep=1000 IFREEZ(1)=12 $end ! ... ENERGY COORD1 | ... 0.0048607787 2 ( 3.75000)| ... 0.0048607787 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/pes.html -- 4.6 Кб -- 28.03.2009
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92. Real time data compression and decompression in the PC GAMESS/Firefly
To reduce disk space requirements and increase the effective I/O throughoutput, the PC GAMESS/Firefly implements and applies multiple real-time data compression and decompression algorithms. Internally, this is called data packing. ... However, the parameters of various compression routines are set automatically to guarantee that these results are of the same level of accuracy; and thus, it is generally not recommended to disable data packing. ... E.g., the average data decompression rate is ca. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/packing.html -- 3.7 Кб -- 28.03.2009
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93. Lesson two: converging difficult SCF cases
Many systems, especially those which contain transition metals and/or make use of ECP basis sets, are very difficult to converge. This problem is typically related with the improper quality of initial guess orbitals. ... You need to perform geometry optimization, hovewer, you cannot even force SCF to converge at the initial geometry! ... Could it be the case I can use these two sets of converged SCF orbitals of fragments to form better initial guess for the entire molecule? ...
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Ссылки http://classic.chem.msu.su/gran/gamess/combo.html -- 4.5 Кб -- 28.03.2009
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94. PC GAMESS version 7.1 to version 7.1.5 update information
This document describes how to perform update from the PC GAMESS version 7.1 build # 4471 to the PC GAMESS version 7.1.5 build # 4630 . Verify that your PC GAMESS installation is version 7.1 build # 4471. ... Note that this patch works only with the official PC GAMESS v. 7.1 build # 4471 binaries. ... After successful completion of the patch process, the PC GAMESS version 7.1.5 build # 4630 binary executable file will be written to the file pcgamess.715.exe (Windows)/ pcgamess.715 (Linux). ...
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Ссылки http://classic.chem.msu.su/gran/gamess/710to715.html -- 6.9 Кб -- 28.03.2009
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95. The PC GAMESS SMP scaling results for model MP4-SDQ job
The PC GAMESS v. 5.2 SMP scaling results for the model MP4-SDQ job with 290 AOs total, 111 occupied orbitals, 52 core orbitals, 179 virtual orbitals, and no symmetry. ... time, s . MFlops . scaling . ... 1.00 . ... These are the most demanding steps with sixth order (N 6 ) scaling. ... MFlop estimates were calculated using flops count for N 6 steps only. ... Back to the PC GAMESS/Firely Benchmarks page . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/mp4sdq-smp.html -- 6.9 Кб -- 28.03.2009
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96. PC GAMESS/Firefly DOCUMENTATION - MPI bindings for Windows
All Windows PC GAMESS/Firefly versions are parallel but can work in serial (sequential) mode. ... This library defines a particular implementation of MPI the PC GAMESS will use. At present, there are the following dlls available in the BINDINGS folder of PC GAMESS/Firefly installation directory: . ... The recommended MPI implementation for PC GAMESS/Firefly running in parallel on self-made (non CCS-based) Windows clusters is NT-MPICH. ... Parallel Windows Instructions: NT-MPICH . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/bindings.html -- 5.4 Кб -- 18.03.2009
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97. PC GAMESS/Firefly DOCUMENTATION - list of supported Linux MPI implementations
At present, the list of supported Linux MPI implementations is as follows: . ... HP-MPI . The corresponding PC GAMESS/Firefly binaries are available in the Downloads section of the PC GAMESS/Firefly homepage. ... PC GAMESS/Firefly input preprocessing sample . ... P2P Parallel Mode Communication Interface and Dynamic Load Balancing . Parallel Linux Instructions: MPICH . Parallel Linux Instructions: LAM/MPI . Parallel Windows Instructions: list of supported MPI implementations/bindings . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/linux-mpis.html -- 4.3 Кб -- 18.03.2009
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98. PC GAMESS/Firefly DOCUMENTATION - 64-bit processing support
Intel Pentium 4/Core 2-specific version of the PC GAMESS 7.0.1 and above is the mixed mode 32-bit / 64-bit program. More precisely, base 32-bit code calls some 64-bit computational kernels for faster processing. ... We recommend all PC GAMESS/Firefly users running PC GAMESS/Firefly on these processors to use 64-bit OS. ... AMD-optimized ( jargon: so-called "P2-version" ) PC GAMESS/Firefly binaries do not support calls to 64-bit code as this does not result in any performance improvements. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/call64.html -- 3.3 Кб -- 18.03.2009
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99. PC GAMESS/Firefly DOCUMENTATION - Linux note
. Important note: all text files produced by the Linux versions of the PC GAMESS/Firefly are in DOS text file format for the compatibility with Win32 OS/2 - based PC GAMESS/Firefly versions. If this causes problems, convert them into Unix text file format using one of the available conversion utilities. The PC GAMESS/Firefly accepts both pure Unix and DOS-style input files. Last updated: March 18, 2009
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Ссылки http://classic.chem.msu.su/gran/gamess/linux_gen.html -- 2.1 Кб -- 18.03.2009
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100. PC GAMESS/Firefly DOCUMENTATION - two-electron integrals precision
The differences in GAMESS (US) and PC GAMESS/Firefly behavior are caused by several reasons. First of them, recent GAMESS (US) versions use HONDO integral package for diffuse s, p, and sp shells even if inttyp is set to Pople. This is quite a reasonable approach which helps to improve precision, nevertheless, as Pople package is still used for most sp integrals, the overall accuracy is not very high. ... Spherical Basis Functions . Fast Two-electron Integral Code . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/inttyp.html -- 3.4 Кб -- 18.03.2009
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