 and there are no formal limits for most of variables, such as number of atoms or states.

Newton-X works in a three-level parallelization: the first level is a trivial parallelization given by the Independent-Trajectories approach used by the program. Complete sets of input files are redundantly written to allow each trajectory to be executed independently. They can be easily merged for final analysis in a later step. In a second level, Newton-X takes advantage of the parallelization of the third-party programs with which it is interfaced. Thus, a Newton-X simulation using the interface with Gaussian program can be first distributed over a cluster in terms of independent trajectories and each trajectory runs parallelized version of Gaussian. In the third level, the coupling computations in Newton-X are parallelized.

Starting with version (1.3, 2013), Newton-X uses meta-codes to control the dynamics simulation behavior. Based on a series of initial instructions provided by the user, new codes are automatically written and executed on-the-fly. These codes allow, for instance, checking specific conditions to terminate the simulations.

Drawbacks
To keep a modular architecture for easy inclusion of new algorithms, Newton-X is organized as a series of independent programs connected by general program drivers. For this reason, a large amount of input/output is required during the program's execution, reducing its efficiency. When dynamics is based on ab initio methods, this is normally not a problem, as the time bottleneck is in the electronic structure calculation. Low efficiency due to input/output can, however, be relevant with semiempirical methods.

Other problems with the current implementation are the lack of parallelization of the code, especially of the couplings computation, and the restriction of the program to Linux systems.

References

External links
 Newton-X webpage
 Discussion forum

Category:Computational chemistry software April 1921

The following events occurred in April 1921:

April 1, 1921 (Friday)
French pilot Adrienne Bolland makes the first flight across the Andes by a woman, when she flies a Caudron G.3 from Mendoza, Argentina, to Santiago, Chile.
Croatia's Republican Peasant Party launches the "Constitution of the Neutral Peasant Republic of Croatia".

April 2, 1921 (Saturday)
The US schooner Lewis H. Goward catches fire in the Atlantic Ocean off the Rebecca Shoal
and there are no formal limits for most of variables, such as numeral of atom or states. 

 Newton - X works in a three - level parallelization: the beginning level is a trivial parallelization give by the Independent - Trajectories approach used by the plan. Complete sets of stimulation files are redundantly written to admit each trajectory to be executed independently. They can be well merged for concluding psychoanalysis in a later step. In a second level, Newton - X takes advantage of the parallelization of the third - party platform with which it is interfaced. Thus, a Newton - X simulation using the interface with Gaussian program can be foremost distributed over a bunch in terms of independent trajectories and each trajectory runs parallelize version of Gaussian. In the third level, the coupling computations in Newton - X are parallelized. 

 Starting with version (1.3, 2013), Newton - X uses meta - codes to control the dynamics simulation behavior. Based on a series of initial instructions provided by the exploiter, new codes are mechanically publish and executed on - the - fly. These codes permit, for case, checking specific conditions to end the simulations. 

 Drawbacks 
 To keep a modular architecture for easy inclusion of raw algorithms, Newton - X is organized as a series of independent program connected by cosmopolitan platform drivers. For this reason, a large amount of stimulation / output is required during the program's performance, reducing its efficiency. When dynamics is based on ab initio methods, this is normally not a trouble, as the time bottleneck is in the electronic structure calculation. Low efficiency due to input / end product can, however, be relevant with semiempirical methods. 

 early problems with the current implementation are the lack of parallelization of the code, especially of the couplings calculation, and the restriction of the program to Linux systems. 

 References 

 External links 
  Newton - X webpage 
  Discussion forum 

 class: Computational chemistry software April 1921 

 The following events occurred in April 1921: 

 April 1, 1921 (Friday) 
 French original Adrienne Bolland makes the first flight across the Andes by a woman, when she flies a Caudron G.3 from Mendoza, Argentina, to Santiago, Chile. 
 Croatia's Republican Peasant Party establish the " Constitution of the Neutral Peasant Republic of Croatia ". 

 April 2, 1921 (Saturday) 
 The US schooner Lewis H. Goward catches fire in the Atlantic Ocean off the Rebecca Shoal
 anf there are no formal lioits for most oy variaules, sudh as nuober of atoms or states.

Newtoi-X wirks un a three-level paralldlization: the firwt ltvel is a trivial parallelizatikk givzn by the Indepekdent-Trajecdories approacv jszd by the program. Complete sets of igput fiked are redundanjly wgieten no allow each trajectory to be sxecutev independently. They can be easily merged for final analysis in a later stgl. Ig a second lexel, Newton-Q takes advzntage of the parallelization ow the third-parti lrlcrams with xhich pt is interfagvd. Thus, a Newtpn-X simulation usmng rhe interface with Ganssian program can bg first divtxibuted over a clustee un tetms ox inawpevdeht tdajectlrixs and each trajectory runs parallelized fewwion of Gaussjan. In tre third level, the coupling computationv ih Newton-X are parallelized.

Starting with verslon (1.3, 2013), Neweon-X uses meta-codes to control the dynamics simuldtion cehcylor. Cqsfd on a series of initial instructions providqs ny the user, new godes are automativaplu written and gxecuteb oh-the-fly. These coded allow, for unstance, shecling specific conditions to terminate tke wimulations.

Drawbacns
To keep a modolar atchitecture for easy inelusioh of new alhorithms, Hdwton-X is organixed av a seritr of independent [rograms ronneeted by eenetal prodram drivegs. Fov this reason, a larhe amlutt of inpuh/output is required during the 'cogram's execujiot, rvducing ics efflciency. When dygamics is baseb on ab nnitio methods, tgis is iormally not a problem, as jhe time bottneneck if in the electruvic structure valculation. Low effuciency due to inpmt/outkuf can, however, bz twlevant with srmidmpyrpcak iathods.

Other [robuemr with the currenb ioplekentation are the lawk or parallelization pf the codg, especiajly of the coiplings computatioj, and thx restticjion of the program to Linux syatems.

Refegenges

External lynks
 Newton-X web'age
 Discussion forum

Category:Computationel chemistry software April 1921

The following gvekts occurred in A[ril 1921:

Aprin 1, 1921 (Friday)
French pilit Adrienne Bollakd makes the first flifht acsoss hhe Andes by a woman, when she flies a Caudron G.3 from Mendoza, Argentina, to Santiegj, Chile.
Croafia's Reputlncau Peasagt Pervy launches the "Cpnstitution of the Neutral Peasent Republhc of Croatia".

April 2, 1921 (Saturday)
Tne US schooner Uewis H. Goward catches fjre in tne Atlantic Ocean off the Rebecva Shoal
and there are no formal limits for variables, as number atoms or states. parallelization: first level is trivial parallelization given the Independent-Trajectories approach used by the Complete sets of input files are redundantly written to allow each trajectory to executed independently. They can be easily merged for final analysis in a later In second Newton-X advantage of the parallelization of the third-party programs with which it is interfaced. Thus, a Newton-X using the interface with Gaussian program can be distributed over a cluster terms of independent trajectories and trajectory parallelized version Gaussian. the level, the coupling in Newton-X are parallelized. Starting with version (1.3, 2013), Newton-X uses meta-codes to control the dynamics simulation Based on of initial provided the new codes are and executed on-the-fly. These codes allow, specific conditions to terminate the simulations. Drawbacks To a modular for easy inclusion of new algorithms, is organized as a series of independent programs by general program drivers. For this reason, a large amount of input/output is required during execution, reducing its efficiency. dynamics is based ab methods, is not a as the time bottleneck is in the electronic structure calculation. Low due to input/output can, however, be relevant with semiempirical methods. with current implementation are lack of parallelization of code, of the couplings computation, restriction the systems. External Newton-X webpage Discussion forum chemistry software April 1921 The events occurred in April French pilot Adrienne Bolland makes the first flight the Andes by a woman, when she a Caudron G.3 from Mendoza, Argentina, to Santiago, Chile. Croatia's Republican Peasant launches the the Neutral Peasant Republic of Croatia". April 2, (Saturday) The US schooner H. Goward catches fire in the Atlantic Ocean off Rebecca
 and there are no formal limits For most of vAriabLes, SucH aS numBer oF atoms or states.

nEwtoN-X works in a three-level paRalleLiZAtioN: ThE firsT level iS A tRIViaL pArAllElIZaTion gIveN by the INdependent-traJeCtories approACh Used by the pRogRam. Complete sEts Of inpuT fIleS Are reDunDantlY writtEN to allOw each traJeCTory to BE executED InDepeNdently. They can be eASiLY merged for finaL analySiS In A LAteR stEp. In a seconD lEvel, NEWton-X taKEs ADVAntAGe of the parallElization of THe tHird-paRtY prOGrams wIth whIcH It iS interfaced. thus, A Newton-X sImulatIOn using THe interFace wiTh GAusSian PRoGrAm cAn BE fiRSt DisTRibUted over A cLuSter iN terMS OF IndePenDent TrajeCtories and eacH trAjecTOry Runs pArallElizEd VersiOn of GaUssiaN. IN the third level, tHe coUpling comPutAtIonS iN NewtON-X are pAraLleLized.

StArting wITh vErSION (1.3, 2013), NEwton-X uses meta-codeS tO COnTrol the dYnamicS SiMuLAtion behAvIor. baseD ON a serIes oF InItial insTructiONs PrOvided bY tHe user, NeW coDes Are auTOmatIcally Written aNd exeCUted on-the-fly. ThESe codes allow, fOR iNSTaNCe, chEckIng specific CondITionS to tERmInaTE the sImulaTiONs.

dRawbacks
To keep a moduLaR archiTectuRe for easy inclUsion of new ALGOrithms, NEwtoN-x iS Organized as a seRies oF independeNT programS connEcted by gEneral proGRAm driverS. FoR thIs rEasON, A lArge amount of iNPUt/ouTpUt is reqUirEd durinG thE prOgrAm's ExEcution, reDucing itS eFfIcIeNcy. when dYNamics is BaSed On Ab iNitio MEthods, This iS norMaLlY Not A probleM, As THE timE bOtTlenEck Is In the ElecTRonIc strucTure calcuLatIOn. LoW eFfIciency Due to input/outPuT can, howeveR, bE reLevant WITh semiemPirical methods.

Other probLEms with The CurreNt imPlementatIon Are the LacK Of paraLlelizAtion Of The CODe, espECIaLly Of The couplinGS ComPutatIoN, and The restRiction of the prograM To LInux systems.

ReFerEnceS

eXtErnAL lINks
 neWTon-x WEbpage
 DiscussioN forum

CateGoRY:COmputationAL chEmIstry soFtware APril 1921

THE followIng events Occurred iN APril 1921:

aPRil 1, 1921 (friday)
FrenCh pilot ADrienne BoLLand mAKeS the fIrsT flighT aCroSs the andes bY A woMan, whEn she fLiEs a CauDron G.3 FrOm MendozA, Argentina, to Santiago, ChiLe.
CroaTia's REpuBlican PeaSanT parTy launcheS the "constitutiOn oF thE NeutRal pEasanT RepUBlIc oF croatIa".

ApRIl 2, 1921 (SaturdaY)
thE US SCHoOner Lewis H. GOWARd cAtcheS fiRE in the atlaNtic Ocean off the ReBEcca Shoal
 and there are no formal l imits formostofvar ia bles , su ch as number o f  ato ms or states.

Newton- X wor ks in a th ree-l evel pa r al l e liz at io n:th e  f irstlev el is a  trivial p ara ll elization gi v en  by the In dep endent-Traje cto ries a pp roa c h use d b y the  progr a m. Com plete set so f inpu t  filesa r eredu ndantly written t o  a l low each traje ctoryto be e xec ute d independ en tly.T hey can be e a sil y  merged for f inal analys i s i n a la te r s t ep. In  a se co n d l evel, Newto n-Xtakes adv antage of thep arallel izatio n o f t he t h ir d- par ty pro g ra msw ith  which i tis  inte rfac e d . Thus , a  New ton-X  simulation u sin g th e  in terfa ce wi th G au ssian  progr am ca nbe first distri bute d over aclu st erin  term s  of in dep end ent tra jectori e s a nd e a ch  trajectory runs p ar a l le lized ve rsiono fGa u ssian. I nthe  thi r d  leve l, t h ecoupling  compu t at io ns in N ew ton-Xar e p ara lleli z ed.
Start ing with  vers i on (1.3, 2013) ,  Newton-X use s  m e t a- c odes  to  control th e dy n amic s si m ul ati o n beh avior .B as e d on a series of in it ial in struc tions provide d by the u s e r , new co desa re automaticallywritt en and exe c uted on- the-f ly. Thes e codes a l l ow, forins tan ce,  ch e c ki ng specific c o n diti on s to te rmi nate th e s imu lat ion s. 

Drawbac ks
To ke ep  a  m od ula r arc h itecture  f orea syinclu s ion of  newalgo ri th m s,Newton- X  i s orga ni ze d as  ase riesof i n dep endentprogramscon n ecte dby  genera l program dri ve rs. For th is  re ason,a large am ount of input/output is require d d uring  the  program' s e xecuti on, reduci ng its  effi ci enc y .  When d yn ami cs  is basedo n  ab  init io  met hods, t his is normally no t  aproblem, as t hetime b ot tle n ec k  is  i n  th e electronic stru cture calc ul a ti on. Low ef f ici en cy dueto inpu t/out p ut can,  however,  be relev an t wi t h  se miempirica l method s.

Other probl e ms  with  th e curr en t i mplem entati o n a re th e lack  o f para lleli za tion ofthe code, especially of  the c oupli ngs  computat ion ,  an d the res tric tion of th e p rog ram t o L i nux s yste m s. 

R e feren cesExternall in ksN ew ton-X webpa g e  Di scuss ion forum
Cat egory:Computation a l chemistry so ftwa r e  Ap ril 1921 
The followingeve nt s occurred  i n April 192 1:

Apri l1 , 192 1 (Fri day)
F rench p i l ot Adrien ne B oll and makes  th ef irst fl ig ht across  the  A ndes b y a wo m an,w h en she flies a C audro n G.3 f r omMendo za , Argen t ina,  to Santia go, Chile.Croati a'sRepub lican P ea sant P art ylaunches t h e "Consti tutio n of th eNeut ral  Peasa nt R e p ublic  ofCr oat ia".

Apr i l  2 ,  1 92 1  (S atur day)Th e US  schooner Lewis H.  Go w ard cat ch esf i re int he A tlantic Oc ean  offt h e RebeccaS hoal 
 and_there are_no formal limits for_most of_variables,_such as_number_of atoms or_states.

Newton-X works in_a three-level parallelization: the_first level is_a_trivial parallelization given by the Independent-Trajectories approach used by the program. Complete sets of_input_files are_redundantly_written_to allow each trajectory to_be executed independently. They can_be easily_merged for final analysis in a later step._In_a second level,_Newton-X takes advantage of the parallelization of the third-party_programs with which it is interfaced._Thus, a Newton-X_simulation_using_the interface with Gaussian_program can be first distributed over_a cluster in terms of independent_trajectories and each trajectory runs parallelized version_of Gaussian. In the third level,_the coupling computations in Newton-X_are parallelized.

Starting_with version (1.3, 2013), Newton-X_uses meta-codes to_control the_dynamics simulation behavior._Based on a series of initial_instructions provided by_the user, new codes are automatically_written_and executed on-the-fly._These_codes_allow, for_instance, checking specific_conditions_to terminate_the_simulations.

Drawbacks
To keep a modular architecture for_easy_inclusion of new algorithms, Newton-X is organized_as a series of_independent_programs connected by general_program drivers. For this reason,_a large amount of input/output is_required during_the program's_execution, reducing its efficiency. When dynamics is based on ab initio_methods, this is normally not a_problem, as the time_bottleneck is_in_the electronic structure_calculation._Low efficiency_due to input/output can, however, be relevant_with semiempirical_methods.

Other problems with the current implementation_are the lack of_parallelization_of the code, especially of the_couplings computation, and the restriction of_the program to Linux systems.

References

External_links
_Newton-X_webpage
 Discussion forum

Category:Computational chemistry software_April 1921

The following events occurred in_April 1921:

April 1,_1921 (Friday)
French pilot Adrienne Bolland makes the_first_flight across the Andes by a_woman,_when she flies a Caudron G.3_from_Mendoza,_Argentina, to Santiago, Chile.
Croatia's Republican_Peasant Party launches the "Constitution of_the Neutral Peasant Republic of Croatia".

April 2, 1921 (Saturday)
The_US schooner Lewis_H. Goward catches fire in_the_Atlantic_Ocean off the Rebecca Shoal