|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM243518579 |
| 003 |
DE-627 |
| 005 |
20231224132711.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2015 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.23772
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0811.xml
|
| 035 |
|
|
|a (DE-627)NLM243518579
|
| 035 |
|
|
|a (NLM)25394274
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Kaliman, Ilya A
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library
|
| 264 |
|
1 |
|c 2015
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 09.07.2015
|
| 500 |
|
|
|a Date Revised 16.12.2014
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2014 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a A new hybrid MPI/OpenMP parallelization scheme is introduced for the Effective Fragment Potential (EFP) method implemented in the libefp software library. The new implementation employs dynamic load balancing algorithm that uses a master/slave model. The software shows excellent parallel scaling up to several hundreds of CPU-cores across multiple nodes. The code uses functions only from the well-established MPI-1 standard that simplifies portability of the library. This new parallel EFP implementation greatly expands the applicability of the EFP and QM/EFP methods by extending attainable time- and length-scales
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Effective Fragment Potential
|
| 650 |
|
4 |
|a Message Passing Interface
|
| 650 |
|
4 |
|a OpenMP
|
| 650 |
|
4 |
|a libefp
|
| 650 |
|
4 |
|a parallel
|
| 700 |
1 |
|
|a Slipchenko, Lyudmila V
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 2 vom: 15. Jan., Seite 129-35
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:36
|g year:2015
|g number:2
|g day:15
|g month:01
|g pages:129-35
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.23772
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 36
|j 2015
|e 2
|b 15
|c 01
|h 129-35
|