[QE-users] how to save time when running cp.x
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Fri Mar 29 14:29:36 CET 2019
Dear Lu Hailin
Opening your input files with a visual tool (i.e., xcrysden) is always
a good idea, specially when your calculations show a strange behavior.
> ATOMIC_POSITIONS crystal
With this specification your system is totally nonsense, and the
simulation runs only because cp.x is very tolerant with strange
structures. Try this one instead
ATOMIC_POSITIONS bohr
and your graphene sheet sandwiched between Fe layers will magically appear
This should be enough to perform a meaningful simulation. Regarding
speed, your system is quite large, and the concept of speed in this
case is not absolute but it depends on your machine...
HTH
Giuseppe
Lu Hailin <415005271 at qq.com> ha scritto:
> Dear all,
>
>
> When I running the input file using cp.x,it's very slowly ,
>
>
> how can I save the time,such as changing the input code parameter or
> installing QE soft in other methods.
>
>
> The QE version is 6.1.
>
>
> I have attached my concerned file below.Any help would be appreciated!
>
> INPUT to cp.x:
>
>
> &control
> calculation = 'cp',
> title = ' MD Simulation' ,
> restart_mode = 'reset_counters',
> ndr =93,ndw =94,
> nstep = 50000,iprint = 50,isave = 50,
> dt = 5.0D0,
> tstress = .TRUE.,
> tprnfor = .TRUE.,
> prefix = 'FeGrFe',
> pseudo_dir = '/public/--/pseudo/ ',
> outdir = '/public/--/tmp/'
> etot_conv_thr = 1.d-3,
> ekin_conv_thr = 1.d-3,
> forc_conv_thr = 1.d-3
> /
> &system
> ibrav = 0,
> nat = 184, ntyp = 2,nspin=2,
> nr1b = 30,nr2b = 30,nr3b = 30,
> ecutwfc = 30.0, ecutrho = 240.0,
> vdw_corr='DFT-D',
> london_s6 = 0.75
> /
> &electrons
> electron_dynamics = 'verlet',
> electron_velocities='zero',
> emass = 300, emass_cutoff = 2.5,
> ortho_max=500,
> /
> &ions
> ion_dynamics='verlet',
> ion_velocities = 'from_input',
> ion_temperature='nose',
> tempw=300, fnosep=2.,
> ion_radius(1) = 0.7,
> ion_radius(2) = 0.4,
> /
> CELL_PARAMETERS angstrom
> 8.599200000000000 -0.000000000000001 0.000000000000001
> 0.000000000000000 20.268508775931199 0.000000000000001
> 0.000000000000000 0.000000000000000 30.000000000000000
> ATOMIC_SPECIES
> Fe 55.847 Fe.pbe-n-rrkjus_psl.0.2.4.UPF
> C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Fe 0.54167109818867E+01 0.19150965354250E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.81250664809551E+01 0.22981158425100E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.13541777462842E+02 0.76603861416998E+01
> 0.23810549274359E+01 0 0 0
> Fe 0.13541777462842E+02 0.15320772283400E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.11375093073337E-13 0.11490579212550E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.11375093073337E-13 0.19150965354250E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.14625119665719E-13 0.26811351495949E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.54167109818867E+01 0.11490579212550E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.81250664809551E+01 0.76603861416998E+01
> 0.23810549274359E+01 0 0 0
> Fe 0.81250664809551E+01 0.15320772283400E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.10833421980024E+02 0.38301930708499E+01
> 0.23810549274359E+01 0 0 0
> Fe 0.10833421980024E+02 0.11490579212550E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.10833421980024E+02 0.19150965354250E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.10833421980024E+02 0.26811351495949E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.10833421980024E+02 0.34471737637649E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.13541777462842E+02 0.25236579719175E-13
> 0.23810549274359E+01 0 0 0
> Fe 0.13541777462842E+02 0.22981158425100E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.13541777462842E+02 0.30641544566799E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.65000531847641E-14 0.38301930708499E+01
> 0.23810549274359E+01 0 0 0
> Fe 0.17875146258101E-13 0.34471737637649E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.27083554990684E+01 0.26496397139839E-13
> 0.23810549274359E+01 0 0 0
> Fe 0.27083554990684E+01 0.76603861416998E+01
> 0.23810549274359E+01 0 0 0
> Fe 0.27083554990684E+01 0.15320772283400E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.27083554990684E+01 0.22981158425100E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.27083554990684E+01 0.30641544566799E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.54167109818867E+01 0.38301930708499E+01
> 0.23810549274359E+01 0 0 0
> Fe 0.54167109818867E+01 0.26811351495949E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.54167109818867E+01 0.34471737637649E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.81250664809551E+01 0.25866488429507E-13
> 0.23810549274359E+01 0 0 0
> Fe 0.81250664809551E+01 0.30641544566799E+02
> 0.23810549274359E+01 0 0 0
> Fe 0.56231061276849E-01 0.40525877819481E-02
> 0.60962124964790E+01
> Fe -0.76343295755216E-01 0.76702178841942E+01
> 0.61381314656878E+01
> Fe 0.45714379311351E-02 0.15292567536937E+02
> 0.61173252306960E+01
> Fe -0.12895253786777E-01 0.23055030019946E+02
> 0.61420934698293E+01
> Fe -0.41850954474403E-01 0.30632748636587E+02
> 0.61450702330352E+01
> Fe 0.27089396068136E+01 0.38564654187149E+01
> 0.61314705173913E+01
> Fe 0.27794362585630E+01 0.11489333210840E+02
> 0.61384369978275E+01
> Fe 0.26922945566263E+01 0.19104409821188E+02
> 0.61009168243036E+01
> Fe 0.28071248087865E+01 0.26812743362062E+02
> 0.61726359995531E+01
> Fe 0.27244138013566E+01 0.34468184100081E+02
> 0.61391574003656E+01
> Fe 0.53343184849419E+01 -0.67977417585951E-03
> 0.61678909418737E+01
> Fe 0.54381768446810E+01 0.76566528777548E+01
> 0.61795595291182E+01
> Fe 0.54123467259864E+01 0.15435662488317E+02
> 0.62012300814916E+01
> Fe 0.54341319730669E+01 0.22947795591865E+02
> 0.61217537560975E+01
> Fe 0.54323514583484E+01 0.30652260326382E+02
> 0.61576940017585E+01
> Fe 0.81217371011593E+01 0.38547318604311E+01
> 0.61029473078443E+01
> Fe 0.80658372228465E+01 0.11491582835099E+02
> 0.61597440003222E+01
> Fe 0.81400512450713E+01 0.19107638903003E+02
> 0.61405038936541E+01
> Fe 0.80353537240236E+01 0.26851305653056E+02
> 0.61665619319951E+01
> Fe 0.81241233487966E+01 0.34411976254790E+02
> 0.61661220055456E+01
> Fe 0.10797488469962E+02 -0.14931785390304E-01
> 0.61585011522881E+01
> Fe 0.10918904421412E+02 0.76669220221049E+01
> 0.61791599562298E+01
> Fe 0.10812498162958E+02 0.15274834115271E+02
> 0.61393109041335E+01
> Fe 0.10862017506162E+02 0.23021401427697E+02
> 0.61408914751452E+01
> Fe 0.10928878566892E+02 0.30663995272194E+02
> 0.61448607309769E+01
> Fe 0.13515643814997E+02 0.37574100266920E+01
> 0.61750442265181E+01
> Fe 0.13548929006682E+02 0.11524660084994E+02
> 0.61641338899503E+01
> Fe 0.13497788064307E+02 0.19126504623007E+02
> 0.61607836141597E+01
> Fe 0.13560213211851E+02 0.26744453912525E+02
> 0.61560852547830E+01
> Fe 0.13561747642544E+02 0.34569530756484E+02
> 0.61596036238796E+01
> Fe -0.66368734535715E-03 0.51435105178563E-01
> 0.15056227364404E+02
> Fe -0.29487334149097E-01 0.76707112068446E+01
> 0.15116527534814E+02
> Fe -0.31020006747983E-01 0.15311162389444E+02
> 0.15063990709819E+02
> Fe 0.16531705696531E-02 0.23006979663013E+02
> 0.15080738623931E+02
> Fe -0.46937422609597E-01 0.30563123689172E+02
> 0.15104806046584E+02
> Fe 0.26929551944505E+01 0.38553967224436E+01
> 0.15080634899922E+02
> Fe 0.27393038000784E+01 0.11435537339476E+02
> 0.15118198977431E+02
> Fe 0.26764081880579E+01 0.19176357455613E+02
> 0.15075742082867E+02
> Fe 0.27399768997437E+01 0.26771169631671E+02
> 0.15121406444863E+02
> Fe 0.27426438931778E+01 0.34457470175175E+02
> 0.15125626206879E+02
> Fe 0.54092252857495E+01 0.25241272268202E-01
> 0.15089208708896E+02
> Fe 0.54037892909006E+01 0.76616676935121E+01
> 0.15131671385439E+02
> Fe 0.54022179997661E+01 0.15355462104786E+02
> 0.15151031937821E+02
> Fe 0.54008567006639E+01 0.22901356278884E+02
> 0.15083665681698E+02
> Fe 0.54165381826837E+01 0.30681565586703E+02
> 0.15091937487137E+02
> Fe 0.81149666973802E+01 0.38799462881027E+01
> 0.15108836067003E+02
> Fe 0.81165313045635E+01 0.11459444646820E+02
> 0.15092797008153E+02
> Fe 0.81158825632210E+01 0.19150711266977E+02
> 0.15088420517600E+02
> Fe 0.81367690106968E+01 0.26815063304076E+02
> 0.15103366940275E+02
> Fe 0.81314311322327E+01 0.34434497516065E+02
> 0.15086131612351E+02
> Fe 0.10864821672481E+02 0.20289502645549E-01
> 0.15056592823979E+02
> Fe 0.10831431194039E+02 0.76651039679968E+01
> 0.15130563304733E+02
> Fe 0.10842441178539E+02 0.15362931836089E+02
> 0.15130312146147E+02
> Fe 0.10800249379007E+02 0.22986863447230E+02
> 0.15137379667946E+02
> Fe 0.10833703662175E+02 0.30644454291206E+02
> 0.15103273685517E+02
> Fe 0.13567295157786E+02 0.37514063716355E+01
> 0.15102064562524E+02
> Fe 0.13563468612197E+02 0.11539545679163E+02
> 0.15071621099133E+02
> Fe 0.13585852755762E+02 0.19111547741104E+02
> 0.15109637054275E+02
> Fe 0.13550133918993E+02 0.26816959053810E+02
> 0.15110613757620E+02
> Fe 0.13507513894843E+02 0.34515163745319E+02
> 0.15140899628669E+02
> Fe -0.97052727414197E-02 0.38922470084562E+01
> 0.18759937340108E+02 0 0 1
> Fe 0.93228712977579E-02 0.11458031596046E+02
> 0.18773905749132E+02 0 0 1
> Fe 0.10979025201312E-01 0.19180857501581E+02
> 0.18781205329377E+02 0 0 1
> Fe -0.71749943037327E-02 0.26786461406252E+02
> 0.18797769626813E+02 0 0 1
> Fe 0.37115937466567E-01 0.34487737288085E+02
> 0.18773602052797E+02 0 0 1
> Fe 0.27173836326994E+01 -0.34060579568426E-01
> 0.18782351291445E+02 0 0 1
> Fe 0.27158385934850E+01 0.76788291418899E+01
> 0.18750860821805E+02 0 0 1
> Fe 0.27668961861210E+01 0.15340976621128E+02
> 0.18779622600241E+02 0 0 1
> Fe 0.27087030821087E+01 0.22998459691530E+02
> 0.18763979113756E+02 0 0 1
> Fe 0.27305383319011E+01 0.30709454968736E+02
> 0.18771199390023E+02 0 0 1
> Fe 0.54776590392870E+01 0.38027754890700E+01
> 0.18824829899960E+02 0 0 1
> Fe 0.54139956970391E+01 0.11487112643029E+02
> 0.18762342199801E+02 0 0 1
> Fe 0.54382232797534E+01 0.19131717773011E+02
> 0.18803131805610E+02 0 0 1
> Fe 0.53685248457052E+01 0.26797838532633E+02
> 0.18772890670867E+02 0 0 1
> Fe 0.54124583124147E+01 0.34477430423387E+02
> 0.18792453553253E+02 0 0 1
> Fe 0.81246206988013E+01 0.38288619746266E-01
> 0.18803233643161E+02 0 0 1
> Fe 0.81183079818598E+01 0.76335800322228E+01
> 0.18769338912891E+02 0 0 1
> Fe 0.81703945024256E+01 0.22982963728625E+02
> 0.18786903911389E+02 0 0 1
> Fe 0.81146704991917E+01 0.15308519614764E+02
> 0.18743667922040E+02 0 0 1
> Fe 0.81286553708093E+01 0.30636000352540E+02
> 0.18764913928518E+02 0 0 1
> Fe 0.10790199882283E+02 0.38349256618952E+01
> 0.18805551134623E+02 0 0 1
> Fe 0.10815815362498E+02 0.11464513960630E+02
> 0.18799471271366E+02 0 0 1
> Fe 0.10784771090857E+02 0.19164410321461E+02
> 0.18804070009579E+02 0 0 1
> Fe 0.10887304339770E+02 0.26804831694377E+02
> 0.18687274860468E+02 0 0 1
> Fe 0.10827532607755E+02 0.34490831191563E+02
> 0.18771211394085E+02 0 0 1
> Fe 0.13532364238005E+02 -0.42334146070697E-01
> 0.18792756391867E+02 0 0 1
> Fe 0.13576015274747E+02 0.76547605394120E+01
> 0.18746799952237E+02 0 0 1
> Fe 0.13550601597937E+02 0.15317217237831E+02
> 0.18731255079744E+02 0 0 1
> Fe 0.13554690469881E+02 0.23010963622625E+02
> 0.18796922430471E+02 0 0 1
> Fe 0.13548432973110E+02 0.30591188190026E+02
> 0.18767893389184E+02 0 0 1
> C 0.85849165216099E-02 0.45823986998075E-03
> 0.10188387446317E+02
> C 0.25665203717238E-01 0.48000863228139E+01
> 0.10043309717717E+02
> C 0.87767811139980E-02 0.95654756736034E+01
> 0.10109349185138E+02
> C 0.20690752686644E-01 0.19150291610523E+02
> 0.10189815126944E+02
> C -0.48327181920633E-03 0.23920769349744E+02
> 0.10158154306977E+02
> C 0.23585765298268E-01 0.33505146175149E+02
> 0.10019207194328E+02
> C 0.60900328048033E-02 0.14377165821072E+02
> 0.10094869070807E+02
> C 0.42238603875826E-02 0.28742344563684E+02
> 0.10075665069806E+02
> C 0.27188236280863E+01 -0.34395882724968E-02
> 0.10151154304929E+02
> C 0.27359741063977E+01 0.47732905556118E+01
> 0.10068178859496E+02
> C 0.27298851984206E+01 0.95944970010423E+01
> 0.10038422182064E+02
> C 0.27242055590548E+01 0.14352120201192E+02
> 0.10054736591118E+02
> C 0.27321289269823E+01 0.19156253714191E+02
> 0.10157461527161E+02
> C 0.27148111579284E+01 0.23951121476165E+02
> 0.10115599947191E+02
> C 0.27280920464450E+01 0.28713730480608E+02
> 0.10042712371868E+02
> C 0.27381934503359E+01 0.33526551618427E+02
> 0.10088869830346E+02
> C 0.40734145874089E+01 0.23769656561051E+01
> 0.99616888963624E+01
> C 0.40921379514192E+01 0.71885770706900E+01
> 0.10096818953729E+02
> C 0.40598078740310E+01 0.11971316689624E+02
> 0.10109299499148E+02
> C 0.40809666104604E+01 0.16740644868073E+02
> 0.10017277652097E+02
> C 0.40798949937820E+01 0.21564577816919E+02
> 0.10097084104660E+02
> C 0.40540001104368E+01 0.26333191106933E+02
> 0.10113823086608E+02
> C 0.40925171769217E+01 0.31113410594834E+02
> 0.10175240371577E+02
> C 0.40769193527130E+01 0.35918242640232E+02
> 0.10042837254062E+02
> C 0.68054783185150E+01 0.23847067793305E+01
> 0.10057267735645E+02
> C 0.67731998164425E+01 0.71915963489089E+01
> 0.10139385121581E+02
> C 0.68097821471796E+01 0.11975087682260E+02
> 0.10100761625262E+02
> C 0.67848082332436E+01 0.16749826024761E+02
> 0.10001986942389E+02
> C 0.67781518830927E+01 0.21564938276179E+02
> 0.10050857449905E+02
> C 0.68060483910925E+01 0.26336837267676E+02
> 0.10145575188480E+02
> C 0.67713154865396E+01 0.31117614135749E+02
> 0.10164988871878E+02
> C 0.68085898072700E+01 0.35920530242421E+02
> 0.10133148021605E+02
> C 0.81621601939777E+01 0.51421988750128E-02
> 0.10139008271975E+02
> C 0.81324844165440E+01 0.47769123721405E+01
> 0.10110579224896E+02
> C 0.81370120299259E+01 0.95924932563468E+01
> 0.10060791497669E+02
> C 0.81514337275061E+01 0.14356656292532E+02
> 0.10015817730746E+02
> C 0.81264608973176E+01 0.19157574737599E+02
> 0.10239960922258E+02
> C 0.81412078820171E+01 0.23953374019258E+02
> 0.10063825821113E+02
> C 0.81302106375785E+01 0.28720262946450E+02
> 0.10093211974714E+02
> C 0.81345604346944E+01 0.33530169199821E+02
> 0.10193092354869E+02
> C 0.10865248778090E+02 0.43871542083380E-02
> 0.10291309311168E+02
> C 0.10849562871309E+02 0.48098009402003E+01
> 0.10002977768680E+02
> C 0.10861311987407E+02 0.95670951542131E+01
> 0.10067430829017E+02
> C 0.10862224395473E+02 0.14379026893464E+02
> 0.10049683146809E+02
> C 0.10837438716019E+02 0.19160090312739E+02
> 0.10149961688688E+02
> C 0.10853433647401E+02 0.23928984494264E+02
> 0.10054722710975E+02
> C 0.10849498973560E+02 0.28748641293701E+02
> 0.10088519997842E+02
> C 0.10843537970310E+02 0.33500863397484E+02
> 0.10028839466634E+02
> C 0.12186410544315E+02 0.16777738869842E+02
> 0.99358650271503E+01
> C 0.12210534061378E+02 0.26344648458975E+02
> 0.10008482603952E+02
> C 0.12212897306178E+02 0.24144067475984E+01
> 0.10026746729016E+02
> C 0.12190837158962E+02 0.71883981362530E+01
> 0.10116303107911E+02
> C 0.12221120883328E+02 0.11969423459759E+02
> 0.10157028573351E+02
> C 0.12184185615151E+02 0.21536955580298E+02
> 0.99763064889334E+01
> C 0.12185025864890E+02 0.31121366364624E+02
> 0.10177000944696E+02
> C 0.12210183545833E+02 0.35898881136204E+02
> 0.10032468406104E+02
> C 0.14939948733199E+02 0.71844144607947E+01
> 0.10166679644629E+02
> C 0.14924884081013E+02 0.16772656228046E+02
> 0.10048111330753E+02
> C 0.14921398410462E+02 0.21531973911429E+02
> 0.10087934657812E+02
> C 0.14891473282890E+02 0.26336098275637E+02
> 0.10022092607746E+02
> C 0.14930571268915E+02 0.31121258999432E+02
> 0.10199780244688E+02
> C 0.14908602421524E+02 0.24139527508377E+01
> 0.10059980770639E+02
> C 0.14898464287910E+02 0.11964401269081E+02
> 0.10189599899536E+02
> C 0.14907546263428E+02 0.35888832062554E+02
> 0.10022003865273E+02
> ATOMIC_VELOCITIES
> Fe 0 0 0
> Fe 0 0 0
> -----
>
> Fe 0 0.91d-2 0
> Fe 0 0.91d-2 0
> ------
> C 0 0 0
> C 0 0 0
>
>
>
>
> Thank you!
> Best regards,
>
>
>
> ------
>
> LU Hailin, Graduate Student
>
> State Key Laboratory of Mechanical Transmission, Chongqing University
>
> Chongqing 400044, China
>
> Tel: (+86) 18362360286
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
More information about the users
mailing list