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61. PC GAMESS/Firefly DOCUMENTATION - CI SINGLES
PC GAMESS/Firefly CIS MODULE DOCUMENTATION. CIS group required when CITYP=CIS The CIS method (singly excited CI) is the simplest way to treat excited states. ... The CIS code in the PC GAMESS/Firefly is based on heavily modified sources of the original GAMESS (US) AO-basis CIS code written by Dr. Simon P. Webb (Ref. 3 below). ... The state-tracking feature of the PC GAMESS/Firefly' CIS code can be activated by selecting negative value of istate in the $cis group. ... PC GAMESS/Firefly' NBO code . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/cis.html -- 11.6 Кб -- 15.02.2010
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62. Firefly/PC GAMESS DOCUMENTATION - LARGE SCALE MCQDPT2 and XMCQDPT2
The main purpose of the new MCQDPT2 code is to speed up calculations in the cases of medium to large basis sets and medium to large active spaces using resolvent fitting (aka table-driven) approach. ... In the latter cases it is recommended to use the default PC GAMESS/Firefly' MCQDPT2 code. ... P2P Parallel Mode Communication Interface, Dynamic Load Balancing, and large-scale MP2 Energy code . New MP2 gradient code documentation . PC GAMESS/Firefly' NBO code . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/mcqdpt2.html -- 4.9 Кб -- 15.02.2010
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63. PC GAMESS/Firefly DOCUMENTATION - FAST MATRIX DIAGONALIZATION AND INVERSION
The Fastdiag dynamic library (fastdiag.dll of Windows PC GAMESS/Firefly distributions, fastdiag.ex of Linux distributions) contains fast optimized modern algorithms of symmetric matrix diagonalization and inversion and is intended to improve the performance of initial guess generation, DIIS extrapolation, as well as some other computationally-intensive steps. ... However, DC-based code requires large amount of extra memory. ... It is usually as fast as kdiag=-1 but requires as much memory as kdiag=0. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/fastdiag.html -- 5.9 Кб -- 13.02.2010
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64. Firefly/PC GAMESS DOCUMENTATION - LARGE SCALE CI, MCSCF, and QDPT2
Firefly and PC GAMESS/Firely LARGE-SCALE PARALLEL MCSCF CODE DOCUMENTATION Throughout this document we'll denote "large-scale" any CI, MCSCF, MCQDPT2, or XMCQDPT2 calculations of systems having large number of basis functions (e.g., 1500) and relatively small active spaces (e.g., 12 electrons/12 orbitals). ... To speed up these stages, PC GAMESS/Firefly includes special fast direct and conventional integral transformation algorithms based on the fastints/gencon code. ... PC GAMESS/Firefly' NBO code . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/mcscf.html -- 6.1 Кб -- 07.02.2010
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65. Firefly tutorials
. Lesson 1 : getting the most power of your multicore, SMP system or cluster with parallel Firefly. Lesson 2 : converging difficult SCF cases. Lesson 3 : two methods for preparing input files with basis sets and ECPs which are not currently built in. The excellent Firefly and PC GAMESS tutorial pages written by Dr. Kalju Kahn . Introduction to Firefly by Marek Checinski .
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Ссылки http://classic.chem.msu.su/gran/gamess/tutorials.html -- 2.3 Кб -- 08.01.2010
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66. Lesson 3: two methods for preparing Firefly' input files with basis sets and
Described below are two methods for preparing input files with basis sets and ECPs which are not currently built in. ... Put basis sets and ECPs in directories (called here def2_svp_BAS and def2_ecp_ECP but you can call them whatever you want) and copy them to the Firefly directory. ... Both methods can also be used for preparing gamess (us) files - the check runs may not terminate properly due to certain keywords, but a useable file called 'input' is normally generated. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/ecp_tutorial.html -- 4.8 Кб -- 08.01.2010
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67. Firefly Contact and Feedback
If you've found Firefly useful, do not hesitate to send us an e-mail (address: gran@classic.chem.msu.su; subject: Firefly user) . ... This will help us to estimate the total number of Firefly users, as well as to make decisions about future plans concerning both the whole Firefly project and the main problems the attention should be paid to, etc... the benchmark comparison with other quantum chemistry packages running both on the PC and other platforms; . ... Thank you for your feedback! ...
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Ссылки http://classic.chem.msu.su/gran/gamess/contact.html -- 3.2 Кб -- 04.12.2009
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68. PC GAMESS v. 7.1.4 benchmarks and scalability: Barcelona vs. Clovertown vs.
... Test 1, Quad-core Opteron 2350 (Barcelona) 2.0 GHz, CPU time (lower is better) and relative speedup . ... Test 1, Clovertown 3.00 GHz, CPU time (lower is better) and relative speedup . ... Test 1, Harpertown 2.8 GHz, CPU time (lower is better) and relative speedup . ... Test 2, Clovertown 3.00 GHz, Wall clock time (lower is better) and relative speedup . ... Standard MP4(SDTQ) benchmark, Quad-core Opteron 2350 (Barcelona) 2.0 GHz, Wall clock time (lower is better) and relative speedup . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/barcelona.html -- 90.4 Кб -- 04.12.2009
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69. PC GAMESS benchmarks and scalability on Dunnington system (four six-core Intel
... Test 1, CPU time . Test 2, Wall clock time . ... Standard MP4(SDTQ) benchmark, Wall clock time . Standard MCQDPT2 benchmark, Wall clock time . ... Test 1, relative speedup (%) . ... Standard MP4(SDTQ) benchmark, relative speedup (%) . Standard MCQDPT2 benchmark, relative speedup (%) . ... Four Intel Six Core Xeons L7455 MP (Dunnington), 2.13 GHz, 12 MB shared L3 cache, 1066 MHz FSB . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/dunnington.html -- 134.6 Кб -- 04.12.2009
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70. PC GAMESS benchmarks and scalability on Tigerton system (four quad-core Intel
... Test 1, CPU time and relative speedup . Test 2, Wall clock time and relative speedup . ... Standard MP4(SDTQ) benchmark, Wall clock time and relative speedup . Standard MCQDPT2 benchmark, Wall clock time and relative speedup . ... Four Intel Quad Core Xeons X7350 (Tigerton, 2.93 GHz, 1066 MHz FSB) . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/tigerton_new.html -- 64.4 Кб -- 04.12.2009
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71. GeForce GTX 295 and Tesla C1060 configuration and drivers details
CUDA Device Query (Driver API) statically linked version There are 4 devices supporting CUDA Device 0: GeForce GTX 295 CUDA Capability Major revision number : 1 CUDA Capability Minor revision number : 3 Total amount of global memory: 939524096 bytes Number of multiprocessors: 30 Number of cores: 240 Total amount of constant memory: 65536 bytes Total amount of shared memory per block: 16384 bytes Total ...
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Ссылки http://classic.chem.msu.su/gran/gamess/gtx295.html -- 8.6 Кб -- 26.07.2009
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72. GeForce GTX 280 configuration and driver details
CUDA Device Query ( Driver API) statically linked version There are 2 devices supporting CUDA Device 0: GeForce GTX 280 CUDA Capability Major revision number : 1 CUDA Capability Minor revision number : 3 Total amount of global memory : 1073741824 bytes Number of multiprocessors: 30 Number of cores: 240 Total amount of constant memory : 65536 bytes Total amount of shared memory per block : 16384 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/gtx280.html -- 5.9 Кб -- 26.07.2009
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73. Xeon W5580 system details, configuration I
. Back to Xeon W5580 benchmarking page .
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Ссылки http://classic.chem.msu.su/gran/gamess/w5580_1.html -- 4.1 Кб -- 06.07.2009
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74. Xeon W5580 system details, configuration II
. Back to Xeon W5580 benchmarking page .
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Ссылки http://classic.chem.msu.su/gran/gamess/w5580_2.html -- 4.1 Кб -- 06.07.2009
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75. Intel Atom-based system details
. Back to Atom benchmarking page
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Ссылки http://classic.chem.msu.su/gran/gamess/atom_desc.html -- 3.3 Кб -- 28.05.2009
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76. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_mpich.html -- 1.3 Кб -- 08.05.2009
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77. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using WMPI
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_mpich2.html -- 1.3 Кб -- 08.05.2009
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78. PC GAMESS/Firefly DOCUMENTATION - running in parallel under Windows using
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Ссылки http://classic.chem.msu.su/gran/gamess/windows_mpich3.html -- 1.3 Кб -- 08.05.2009
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79. Preliminary PC GAMESS benchmarks on Quad-core Xeon (Clovertown)-based system
... Test 1, CPU time and relative speedup . ... 100% . ... Intel Quad-core Xeon (Clovertown) 2.66 GHz B1 stepping, dual-processor (eight CPU cores), 1067 MHz FSB, SuperMicro X7DB8+ baseboard with Blackford chipset, 16x1024 MB DDR2 667 MHz RAM, 120 GB IDE HDD, Windows 2003 Enterprise Edition x64 SP 2 beta 1 . ... Note that test 2 does not scale well mainly due to limitations of the PC GAMESS' semiempirical code, while test 4 would scale much better for larger job. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/clovertown.html -- 32.3 Кб -- 25.04.2009
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80. PC GAMESS benchmarks on Quad-core Core 2 Quadro (Kentsfield)-based system
... 100% . ... Intel Quad-core Core 2 Quadro QX-6700 (Kentsfield) 2.67 GHz, 1067 MHz FSB, Asus P5B (Vanilla) board, 4x 1GB DDR-2 800 5-5-5 DIMMs, 2x Seagate Barracuda-10 320 GB SATA HDDs configured as software RAID-0, Opensuse 10.2 64-bit. Test 1 , single-point direct DFT (B3LYP) energy plus gradient for medium-size system (623 basis functions). ... Note that test 2 does not scale well mainly due to limitations of the PC GAMESS' semiempirical code, while test 4 would scale much better for larger job. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/kentsfield.html -- 18.8 Кб -- 25.04.2009
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