[CP2K:1416] NPT simulations

Juerg Hutter hut... at pci.uzh.ch
Wed Oct 8 13:19:13 UTC 2008


Hi

in order to get a smooth energy-volume curve you should
make use of the REFERENCE CELL concept. This way you
keep the total number of plane waves in the calculation
constant. However, you want also to keep the cutoff
reasonably high during the whole calculation. Therefore
I would suggest to use a higher cutoff (maybe 400 Ry,
but you should check this) and have the reference cell
larger than the expected range of cell sizes during the
simulation.

Do you have experience with NPT simulations using
calssical potentials? If not, I would advice you to
simulate your system first using classical potentials.
This way you can test the barostat settings and you will
get a feeling for the fluctuations you have to expect.
This will also give you an estimate on the time-scale
for converged averages.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 8 Oct 2008, tomfrigato wrote:

>
> Hi all,
>
> I did a simulation on 128 H2O box applying both thermostat and
> barostat, so NPT ensamble.
> I am not using the latest cp2k (21 july 2008 version).
>
> I have 2 questions: the first one is about the barostat. Although I
> went through the discussion there was already in this group (under
> "barostat"), and read the reference paper (Martyna et al, JCP 101,
> 4177 (1994)), and used the suggested setup I found in the test file
> cp2k/tests/Fist/H2O-32_NPT.inp
> I see in my restart file run-1.restart at the end of the run that I
> have 2 thermostat, one in the BAROSTAT section and one in the
> THERMOSTAT section, with different coors, masses and velocities, and
> honestly I still do not understand why one has 2 thermostats. My input
> file is at the end of this post.
>
> The second question is about some strange energy behaviour during the
> run. I took the simulations coordinates and velocities from a previous
> NVT simulations, and it looks like the setup I chose (BLYP, DZVP
> basis) results in a more dense liquid. As the box shrinks there are
> some large jumps in the total energy: for example this is a part of
> the run-1.ener file:
>
>        33              16.500         0.577002245
> 317.150009889     -2199.101322770     -2198.365847076
> 82.407300000
>        34              17.000         0.579470429
> 318.506650669     -2199.103374256     -2198.365814097
> 93.484800000
>        35              17.500         0.584554875
> 321.301322756     -2199.107827624     -2198.365870421
> 94.342100000
>        36              18.000         0.591370574
> 325.047580217     -2198.642282517     -2197.894050509
> 101.114600000
>        37              18.500         0.598376710
> 328.898511501     -2198.649038164     -2197.894118726
> 122.682700000
>        38              19.000         0.604204462
> 332.101743054     -2198.654572558     -2197.894131860
> 111.490300000
>
> as you see from step 35 to 36 the energy makes a huge jump.
> I cannot attach the whole output files, but there are other jumps in
> energies, and they always happen at given values of the cell size: if,
> due to fluctuations, the cell size crosses again the value at which I
> had seen an energy jump, the energy goes back to its previous value:
> again from the energy file (see steps 1123-1124 and 1133-1134)
>
>     1221             610.500         0.591046245
> 324.869312116     -2198.746759475     -2197.893072489
> 89.885600000
>      1222             611.000         0.592657632
> 325.755013337     -2198.748370081     -2197.893090644
> 90.672400000
>      1223             611.500         0.593445612
> 326.188127577     -2198.749147687     -2197.893104641
> 90.380400000
>      1224             612.000         0.593277920
> 326.095955187     -2198.455662880     -2197.599816140
> 105.944200000
>      1225             612.500         0.592358652
> 325.590678712     -2198.454680205     -2197.599788503
> 116.352000000
>      1226             613.000         0.591168828
> 324.936690356     -2198.453420020     -2197.599765859
> 116.141900000
>      1227             613.500         0.590088019
> 324.342622042     -2198.452292381     -2197.599771406
> 95.207900000
>      1228             614.000         0.589119184
> 323.810100872     -2198.451302027     -2197.599795642
> 95.125000000
>      1229             614.500         0.588046292
> 323.220384100     -2198.450211148     -2197.599804872
> 95.287500000
>      1230             615.000         0.586837735
> 322.556099316     -2198.448987597     -2197.599789891
> 94.607400000
>      1231             615.500         0.585740577
> 321.953045182     -2198.447906730     -2197.599776478
> 84.758700000
>      1232             616.000         0.584965082
> 321.526793185     -2198.447193178     -2197.599783531
> 84.078000000
>      1233             616.500         0.584434830
> 321.235339807     -2198.446749014     -2197.599799740
> 84.934900000
>      1234             617.000         0.583845770
> 320.911562132     -2198.739006343     -2197.892564477
> 113.249800000
>      1235             617.500         0.582981114
> 320.436302633     -2198.738224089     -2197.892561054
> 124.694600000
>      1236             618.000         0.581865190
> 319.822934015     -2198.737172705     -2197.892552522
> 124.378000000
>      1237             618.500         0.580530383
> 319.089255611     -2198.735891778     -2197.892549785
> 101.654300000
>
> Finally, my input file:
>
> &GLOBAL
>  PREFERRED_FFT_LIBRARY FFTSG
> PROJECT run
> RUN_TYPE MD # # MD ## GEO_OPT  ## ENERGY ----------
> PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
> STRESS_TENSOR ANALYTICAL
> &DFT
>   #UKS
>   #CHARGE -1
>   BASIS_SET_FILE_NAME /home/cocktail/frigato/tools/data/cp2k/
> GTH_BASIS_SETS
>   POTENTIAL_FILE_NAME /home/cocktail/frigato/tools/data/cp2k/
> POTENTIAL
>   &MGRID
>     CUTOFF 280
>   &END MGRID
>   &QS
>     EPS_DEFAULT 1.0E-12
>     EXTRAPOLATION PS
>     EXTRAPOLATION_ORDER 3
>   &END QS
>   &SCF
>     SCF_GUESS ATOMIC
>     MIXING 0.1
>     MAX_SCF 200
>     EPS_SCF 1.0E-6
>   &OT
>   MINIMIZER DIIS
>   &END OT
>   &END SCF
>   &XC
>     &XC_FUNCTIONAL BLYP
>     &END XC_FUNCTIONAL
>     &XC_GRID
>       XC_DERIV SPLINE2_SMOOTH
>       XC_SMOOTH_RHO NN10
>     &END XC_GRID
>   &END XC
> &END DFT
> &SUBSYS
>   &CELL
>     PERIODIC XYZ
>     ABC  15.6404  15.6404  15.6404
>     UNIT ANGSTROM
>   &END CELL
>   &COORD
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>  O         9.8535094108       16.9874163628       13.4060698795
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>  H         5.3303831428        2.6470000389       11.8039133295
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>  H         4.7708272946        6.8854452276        3.0181226373
>  H         5.4125565970       16.0235096902       10.6874983444
>  H         6.6665861949       15.9392252626       11.6727591197
>  H        -0.2133831181       16.1940034663       15.1990398126
>  H        -1.4638486449       15.3157296896       14.4997676937
>  H         8.9821935298       11.2202326552       16.5654150541
>  H         9.2960348021       11.3492976836       14.9812493444
>  H         0.4254768412        8.4012109999        4.1927204178
>  H         0.3175896944        7.3164075872        5.4262075158
>  H         5.2947738035        7.0484800344       16.2858681483
>  H         4.3668675149        8.1887922641       15.5287349531
>  H         6.4650532450        4.2435937084        0.3401559493
>  H         7.8757228701        4.0571912261        0.8560363095
>  H         2.8592709676       10.5663730339        3.4822351475
>  H         1.4144224070       10.2355678739        2.8702006073
>  H         1.0392232259        4.3556677304        6.5404899316
>  H         1.3713747410        2.7469923435        6.9335908310
>  H        13.1201161643       10.9507003744        6.8130987722
>  H        14.6320656914       10.8453283532        6.2069322399
>  H        13.2175783879       13.9017516471        7.0106337023
>  H        14.0550994975       12.6343644316        6.5605493651
>  H        12.4003031000        7.3509605028        4.2289951655
>  H        11.4559756627        8.5793919848        4.5887654864
>  H         6.1779908418       14.4686321016        8.9439930626
>  H         6.5977799711       13.5354021047        7.6497207751
>  H         2.8208168834        7.1559483413        4.7992951288
>  H         4.3347463154        6.7438605655        5.2516103818
>  H         9.6100818050       12.2395986671       12.1714112135
>  H         8.9882530226       12.7898853370       10.8810537602
>  H         9.4732036360        2.7816709229       12.5822514599
>  H         8.3848704414        3.8540491582       12.3614807619
>  H         3.1686953033       16.2099367275        7.0289194629
>  H         4.2733286836       17.0326068639        6.3355962859
>  H        11.3619273412       16.4435674806       12.7252691213
>  H        11.8223243588       16.3270278046       11.2769259594
>  H         9.0499009796       15.8096504697        5.0608512231
>  H        10.1048377984       14.6691334219        4.5275870792
>  H         0.9964604665       13.4530036951        4.6594852992
>  H         1.8631256300       12.1378842095        4.1747132767
>  H         2.4535730601       10.8448337788       14.8878613017
>  H         1.2075094457       10.9620184373       13.9973452383
>  H         4.1887754765        4.1565856606       15.5552682280
>  H         4.7212386845        3.2096974191       16.8958861209
>  H         9.4158985368       12.9977554187        3.6730907790
>  H         9.8456536416       13.9602709176        2.4397953467
>  H         6.8773264176        4.8393628002       13.9019244071
>  H         6.5385197034        6.0879100197       12.8939192949
>  H        11.9631969999        6.1060658768       10.9138479622
>  H        12.7853282290        7.3007322141       10.3616517985
>  H        11.0550002201        5.1432488402        1.2624475116
>  H        10.2013789471        6.1222550599        2.0669701083
>  H        -0.7064263756       16.3519415468        8.7949639977
>  H        -0.7938449655       14.8450034464        7.9480830081
>  H         1.1168389002       17.3610005646       14.4303890443
>  H         0.1768110922       18.4178488016       15.3034053100
>  H         7.7596061738        9.6265022987        2.1603482027
>  H         9.3639966742        9.5928562446        2.1216732126
>  H        12.1573151212       11.9436392755       14.8574901794
>  H        10.8722163758       12.4732129332       15.6552162620
>  H        12.3371042522       11.2783176846        9.8693850030
>  H        11.5247965591       12.2644552174       10.8519774802
>  H         3.5179146972        5.9459273191       15.0244140083
>  H         2.3092532644        5.0023551327       15.3157147094
>  H         3.1407304375        3.2079542065        5.9180311957
>  H         3.9683325455        2.7979800959        4.5768942746
>  H        12.8123089565        9.5915702974        8.5402899833
>  H        11.3404052080       10.2561050123        7.9110645915
>  H        12.8699212545        4.5408230320       15.3903332201
>  H        11.5908715910        5.1668280952       14.6737143306
>  H         8.3793681897        7.7543102941        8.6515064475
>  H         7.7625208431        8.3688788095        7.3669998880
>  H         3.6708084672        7.1097441981        9.5117725635
>  H         2.1886158222        7.6756814950        8.8086305563
>  H        -0.5893486448        5.3426285209       11.9290866591
>  H         0.5185250042        4.2657520457       12.5098341819
>  H         8.6439415838       13.5767171917        7.8658584790
>  H         9.4469970543       14.2166638736        6.5157519650
>  H         0.9341006791       12.6003900742       15.5970453643
>  H         0.0565748034       14.0475388138       15.5811132060
>  H         8.5483710199       15.1353082445        0.8321799268
>  H         9.1727017194       13.6615271900        0.5692656076
>  H        -3.3055739003        6.0690926206        7.3187232444
>  H        -2.7085353689        7.2672951380        6.5198202246
>  H        13.9910971062        7.7975659295        8.3588501501
>  H        14.8006059423        8.8781401052        9.3537358282
>  H        -0.9689020790        9.9453013527        2.7987912999
>  H        -0.2742981544        8.6304312570        2.1969181168
>  H         3.2319711771       12.8551747354       12.6336905102
>  H         3.1104596877       12.4884926231       11.1695731502
>  H         0.2915285447       13.8743148181       11.3295046250
>  H         0.3541950057       14.8804272554       10.1233888020
>  H         4.9644177454        1.6005863339        2.8888932460
>  H         3.5663903335        2.1163316341        2.4542089633
>  H         2.4007850122       14.3411050895       15.9196395372
>  H         3.2611499013       15.3824777381       16.7165354159
>  H         5.3262002490        8.1980713717       10.1778157956
>  H         5.6130834041        6.6656951074       10.2765366145
>  H         9.8659722334        3.7450136349        2.9427260490
>  H         9.9706481511        2.2788591446        2.2392912441
>  H         7.6975583880       14.5493409044       13.3351509585
>  H         8.7002821221       14.3687064230       12.1236692372
>  H        10.5938285157        5.1817198842        8.7701918691
>  H        11.0051938218        3.9782874771        7.7829323781
>  H         5.7458716967        6.8069464439        6.9583452792
>  H         4.2836954214        6.7416267635        7.4574282529
>  H         7.8561709248        6.4238443694        0.9271822740
>  H         8.4676230229        8.0478361859        1.0230873087
>  H         0.1322041337        5.3255012987        9.9377597828
>  H        -0.0536750415        6.8838579337       10.2584924186
>  H         0.6285825395        9.3376072502        6.0393176353
>  H         1.3063194153       10.7573363598        6.7131464035
>  H         0.5079224239        8.1067129150       14.9254641531
>  H         0.4385395405        9.0339426754       16.2401754278
>  H        14.4016139143       13.0473356387       12.5952628345
>  H        13.9778481993       12.2714330763       11.2688781806
>  H         5.0695220630       17.0471529496       13.4927065488
>  H         5.1956733531       18.1176915177       14.7288127444
>  H        -0.3045136453       17.4160202959        3.9704896226
>  H         0.0810361121       15.7846930084        3.9822036104
>  H         2.4001434750       12.3774935721        6.4925525162
>  H         3.4571927518       11.4570407605        7.3131651063
>  H         8.2076386960        5.7912805351        4.1457406943
>  H         7.1078177836        4.7726245234        4.5890433116
>  H         5.4643886828        4.4570082052       10.0675902435
>  H         5.3689884029        4.8548343939        8.5076245250
>  H         3.9749367712        8.9160905906        4.6220551964
>  H         4.7662750448       10.1083563178        3.9545680432
>  H        15.0987769177        5.2083423154       15.7986867157
>  H        14.7857597333        4.6512068284       14.2182754870
>  H         1.9453395306       10.8732318633       11.9493002798
>  H         0.4863025307       11.0828043629       11.9379564998
>  H        14.0995911465        3.5023374998       11.9400211659
>  H        13.2491067132        2.2399663990       11.5893199806
>  H         6.3086311248       16.0901261325       16.8221964033
>  H         6.4720406719       16.6413818662       15.3084493999
>  H         3.2189254769       11.8457256115        1.5884781696
>  H         3.8432497410       13.2607784154        1.1481257959
>  H         6.2126522808       12.2648159405       13.0467633174
>  H         4.9562510427       11.7633961355       12.3631367536
>  H        12.8264007029        7.4049586188       15.5618536963
>  H        13.9909654860        8.3739646368       16.0667909345
>  H         9.5223188485        9.7234105401        9.7872040227
>  H         8.4948812165       10.9427067500        9.8339389509
>  H         9.2890617993        7.8742960708       13.2514004593
>  H         7.8523906908        8.2377519386       12.8493849723
>  H        11.6707151972        2.3061727032        6.6141133036
>  H        11.4340858922        1.9150138177        8.1179140207
>  H         5.2709887130       15.1057508843        3.6115454361
>  H         6.5542907832       16.0083301245        3.4111988252
>  H        -0.2419521799        5.4518104910        5.0419748950
>  H        -1.0767692282        5.6403429194        6.5484180298
>  H        12.3116509494       13.4374404711        8.9426097593
>  H        11.0642647043       13.5803984243        7.9040917283
>  H        -0.7372978405        3.8799859289        3.2068929175
>  H        -0.9895690484        5.3944837906        2.7883826552
>  H         5.9910560117       12.3659573373        1.8024449622
>  H         6.5843190816       13.7942971308        2.1749554130
>  H         7.4018061138        3.6067805313        8.7329932373
>  H         8.6710240114        3.9786938171        7.9529103275
>  H        11.3293511658       17.2650708920       16.3031114386
>  H        10.2197568553       16.0718641649       16.4688553049
>  H         9.3690875112        6.6005687786       15.0996610405
>  H         9.5854859653        5.4405467807       13.9318358204
>  H         9.3155954976        9.9376058329       12.9831435848
>  H        10.7946223853       10.8163955754       13.2252472964
>  H         7.5302361292       12.2354462632        4.7160561463
>  H         7.7286895775       12.1405323140        3.1299925146
>  H         0.9605719509        9.6650014088       10.2996273010
>  H         0.8553536170        9.5680521015        8.6008377222
>  H         9.4075019466        7.9954847139       10.9188566285
>  H        10.6858106098        7.6610357466       10.2095819391
>  H         3.7180907031       14.7623166967       14.2080045358
>  H         2.8769976568       15.1659715578       12.9206580089
>  H         3.0147440716        3.6591713025       11.9927580957
>  H         1.9556445468        3.6872642782       10.9349828681
>  H         4.8608894221       10.5136661461       14.2170288038
>  H         4.2792403374       10.8827875195       15.6626595209
>   &END COORD
>   &VELOCITY
>         0.0002055451       -0.0001312365       -0.0000762666
>        -0.0001699812       -0.0001662536        0.0002657470
>        -0.0000591348        0.0000816400        0.0001134373
>        -0.0000816435        0.0000354325        0.0001335896
>         0.0000704989        0.0002669718        0.0001581206
>         0.0003849903        0.0001081893        0.0001580977
>        -0.0003683426        0.0002587743        0.0001952683
>        -0.0002243714       -0.0000099910        0.0000334066
>         0.0003019998        0.0002685236        0.0002151898
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>         0.0001052471        0.0001139600       -0.0002570608
>        -0.0001590548        0.0001324809       -0.0001708898
>         0.0001574259        0.0000169597       -0.0000586405
>         0.0000991539       -0.0004169722       -0.0001263146
>         0.0001684210        0.0001341631       -0.0003237620
>         0.0000864524        0.0000860641        0.0001086168
>        -0.0000348304       -0.0001682148        0.0000090754
>        -0.0001707000        0.0000862525        0.0001861162
>        -0.0001061376        0.0002288535       -0.0001799979
>         0.0000998242        0.0000937597        0.0000437830
>        -0.0000901640        0.0000827417        0.0000860031
>        -0.0000185580       -0.0000207790       -0.0000186822
>        -0.0001275722       -0.0002527829       -0.0001689728
>        -0.0001603538       -0.0002217052        0.0000985264
>         0.0001920761       -0.0002464952        0.0000842699
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>         0.0003546656       -0.0002487001        0.0000098711
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>         0.0000788068        0.0001823255        0.0003131108
>         0.0002669092        0.0000854530       -0.0000092240
>         0.0000689620       -0.0002044207       -0.0002367657
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>         0.0002200265        0.0001856251        0.0002052764
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>         0.0000162046       -0.0000869632       -0.0000608596
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>        -0.0000203773        0.0000396995       -0.0000143846
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>         0.0000891458       -0.0001780530       -0.0001987958
>         0.0002338201       -0.0001649374       -0.0001499091
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>         0.0002073195       -0.0000866848       -0.0002564417
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>         0.0000397485       -0.0002463058        0.0004101467
>         0.0002486461       -0.0001323021       -0.0001049811
>         0.0000075289        0.0002551717        0.0000445666
>         0.0001858268       -0.0001522219       -0.0001274400
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>         0.0001780114        0.0001518466       -0.0002224625
>        -0.0000299248        0.0004879358       -0.0000084651
>         0.0000453014       -0.0000797518       -0.0003017118
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>         0.0001208612        0.0000783063       -0.0000535381
>         0.0000829016       -0.0002244840        0.0001383376
>        -0.0002669363        0.0000271462        0.0000440926
>        -0.0001021489        0.0002391293        0.0000484092
>        -0.0000250470        0.0001074732       -0.0001384933
>        -0.0000791494        0.0001817888        0.0001602856
>        -0.0000093500       -0.0000460365       -0.0004577629
>        -0.0002076787       -0.0001539564       -0.0000531171
>         0.0001541897        0.0001942303       -0.0000227918
>        -0.0002419997        0.0001244671       -0.0001557485
>         0.0000065701       -0.0000415786       -0.0003635469
>         0.0000517975        0.0000627826        0.0001083001
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>        -0.0000551185       -0.0002549547       -0.0000771901
>         0.0001628588        0.0000117901        0.0000159604
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>        -0.0002253753        0.0001213791       -0.0000867705
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>        -0.0000404964        0.0003092158        0.0002812839
>        -0.0000250988        0.0000855909       -0.0000151658
>        -0.0000115586        0.0002837423        0.0004829841
>         0.0001952810       -0.0000597516       -0.0001199568
>        -0.0001244647       -0.0000628980       -0.0001673764
>        -0.0003331710       -0.0000123187        0.0001209093
>         0.0001107326        0.0000186343        0.0001582957
>         0.0001583982        0.0002286148       -0.0000663937
>         0.0001866722       -0.0001138477        0.0002424396
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>         0.0000433565       -0.0000261225       -0.0000576552
>        -0.0002671117        0.0001196787       -0.0002379520
>        -0.0002280682        0.0000239425        0.0000683466
>        -0.0001902535       -0.0002611687       -0.0001895092
>        -0.0001522624       -0.0001659516        0.0001448112
>        -0.0001176890        0.0000861191       -0.0000875501
>        -0.0001544414        0.0002024923       -0.0000347340
>        -0.0000481176       -0.0000074459        0.0003409399
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>        -0.0003261520        0.0000720853       -0.0002481111
>         0.0000633082       -0.0000687908        0.0002699939
>         0.0001395150        0.0000786128        0.0000889226
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>        -0.0003729499       -0.0002129795        0.0000675463
>        -0.0002212955        0.0002180184       -0.0001014085
>         0.0000126039       -0.0002075666        0.0001028485
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>        -0.0002273725        0.0002066653       -0.0000241863
>        -0.0000893206       -0.0001438070       -0.0001308276
>        -0.0001752282       -0.0000193290        0.0001055766
>         0.0000120008       -0.0000568337       -0.0000477665
>        -0.0001163536       -0.0002060099        0.0003784423
>        -0.0000654918       -0.0000202993        0.0001789395
>         0.0003939584       -0.0002046682       -0.0000548060
>        -0.0000899317       -0.0000540102       -0.0000817679
>         0.0000734369        0.0002885302       -0.0003086108
>        -0.0004579494       -0.0001940779       -0.0002366706
>        -0.0000459820       -0.0003382300        0.0001574716
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>         0.0000080208        0.0002162664       -0.0000981170
>        -0.0001018763       -0.0001996849        0.0003514268
>        -0.0002755223        0.0002769187       -0.0000589147
>         0.0001550665        0.0001835689        0.0000943387
>         0.0001287362       -0.0000378586        0.0000193254
>        -0.0004960919       -0.0008224473       -0.0010172648
>         0.0000514708       -0.0001356397        0.0006581442
>        -0.0006096967        0.0009567113       -0.0000082319
>        -0.0003253578        0.0002508363       -0.0013347164
>        -0.0000717596        0.0006897367        0.0004002423
>         0.0002107755        0.0002219048        0.0007030298
>        -0.0001778188       -0.0002651893       -0.0001423388
>        -0.0009968049        0.0010861314        0.0007790014
>         0.0013619893       -0.0006199336       -0.0002835216
>         0.0004231769        0.0010590006        0.0003726765
>         0.0001371983        0.0004067967       -0.0004791459
>        -0.0003185191       -0.0000054561        0.0011840532
>        -0.0002232200       -0.0005018454        0.0004838929
>         0.0009897615       -0.0006462689        0.0016729438
>         0.0000315173        0.0008078840        0.0010884956
>        -0.0002160715       -0.0006176286        0.0002091080
>         0.0002298426        0.0012498677        0.0007113018
>        -0.0015446344       -0.0013820392        0.0012817293
>        -0.0004113236       -0.0003084794        0.0006385125
>        -0.0003652323       -0.0004555271       -0.0010650338
>        -0.0000900959        0.0006379685       -0.0002711658
>         0.0004351947       -0.0009375904       -0.0006616079
>        -0.0003877651       -0.0004553989        0.0009767389
>         0.0005945097       -0.0006466435        0.0012819399
>        -0.0006806661       -0.0000526906       -0.0001002253
>        -0.0004267847        0.0003251497       -0.0012872092
>         0.0000836590       -0.0011769375        0.0007568450
>        -0.0004050573       -0.0005528705       -0.0007130365
>        -0.0000106588        0.0002529016       -0.0004300253
>         0.0006160954        0.0003255278       -0.0005390479
>         0.0002516514        0.0007711163        0.0012573292
>         0.0004837722       -0.0001472105       -0.0007515279
>        -0.0000055201        0.0006415633       -0.0000292804
>        -0.0000818815        0.0006937832       -0.0006495641
>         0.0014099990        0.0002050669       -0.0003110853
>        -0.0009129794        0.0003153024        0.0012083042
>         0.0013733592       -0.0001827899        0.0000729483
>         0.0005967205        0.0008173762        0.0004988469
>         0.0006311629       -0.0015547335       -0.0002125298
>        -0.0002909097        0.0014330637       -0.0005185793
>        -0.0008553410       -0.0003892733       -0.0007655879
>         0.0001219185       -0.0001725484       -0.0009013593
>        -0.0005170048        0.0004076118       -0.0017249854
>        -0.0000621855       -0.0005972839        0.0009534679
>        -0.0001718624        0.0009381184       -0.0003120564
>        -0.0000253949        0.0012906499       -0.0003678807
>         0.0003078496        0.0001194128       -0.0008449525
>        -0.0014009220        0.0005151531        0.0004827760
>         0.0002947032        0.0006534579        0.0000387173
>         0.0015170644       -0.0005111302        0.0006815210
>         0.0004451123       -0.0002280358        0.0002870161
>         0.0000156614       -0.0016226099        0.0005162291
>         0.0003486993        0.0010897142        0.0003545827
>         0.0007158322        0.0009158217        0.0006043818
>        -0.0004777081        0.0000399685        0.0004733935
>        -0.0004474405       -0.0006716772        0.0005630131
>        -0.0003315717       -0.0006379119       -0.0006334992
>        -0.0004318676       -0.0006414814        0.0003716689
>         0.0005907702        0.0021786270        0.0000751060
>         0.0011665950        0.0006250434        0.0000969388
>        -0.0006692216       -0.0011714572       -0.0000760363
>        -0.0013192487        0.0005248452       -0.0005827027
>         0.0011508900       -0.0000527798       -0.0002132886
>         0.0003611618       -0.0004331734        0.0002676528
>         0.0004724119        0.0011966656       -0.0023964940
>         0.0000196595        0.0002528591        0.0005506441
>         0.0006532129        0.0000155223        0.0005726807
>        -0.0005264821        0.0001150132       -0.0008372166
>         0.0000094526        0.0001407265        0.0001418207
>         0.0001361791        0.0008002894       -0.0005282136
>        -0.0014764816       -0.0004615967       -0.0002209571
>        -0.0006434904       -0.0000521275        0.0017265998
>         0.0000500816       -0.0004913045       -0.0005513393
>        -0.0007935562       -0.0003269852        0.0013880430
>         0.0007990698       -0.0001823852       -0.0006976463
>        -0.0009186007        0.0000646765        0.0001098918
>         0.0009846622       -0.0012490064       -0.0003811487
>        -0.0014292624       -0.0019995403       -0.0004979719
>         0.0002012027        0.0001366497       -0.0012234594
>         0.0005641377        0.0002800860        0.0006435557
>        -0.0001708871        0.0003226456        0.0001223330
>         0.0000538781       -0.0001711458        0.0000571243
>        -0.0004099732       -0.0006259096       -0.0001499020
>        -0.0000147603        0.0003085285       -0.0000384224
>        -0.0001651109        0.0008731693        0.0009364734
>         0.0001448539       -0.0005939669        0.0002729707
>        -0.0006862971       -0.0009311372       -0.0001114772
>        -0.0006454549       -0.0000275676        0.0001808745
>         0.0006961787       -0.0017284151       -0.0002931065
>         0.0011017400       -0.0002034724       -0.0003122571
>        -0.0008557473       -0.0004640723       -0.0000366010
>        -0.0004528467        0.0009460841        0.0001229758
>        -0.0005155935       -0.0011542756        0.0002131799
>        -0.0006028874        0.0006130324       -0.0003518610
>         0.0008416682       -0.0005853773       -0.0000242510
>        -0.0004640359        0.0003275947       -0.0004187679
>         0.0002842742        0.0007950779       -0.0001780695
>         0.0004042864       -0.0003070262        0.0005258005
>        -0.0006748804        0.0007465033       -0.0002578381
>        -0.0001272228        0.0003658282       -0.0008922066
>        -0.0011057581        0.0014447669        0.0007661981
>         0.0007737227        0.0005016099       -0.0001536365
>         0.0008425884        0.0006535693        0.0003028676
>        -0.0003814078       -0.0000121551       -0.0005087832
>        -0.0009276904       -0.0008352338        0.0005122267
>        -0.0003362712       -0.0006027377        0.0004357184
>        -0.0006847008       -0.0002346786       -0.0000602575
>        -0.0001378048       -0.0006377368        0.0004632460
>        -0.0007332491       -0.0008911496        0.0006596419
>         0.0002581459       -0.0003735817        0.0008200680
>        -0.0010466196        0.0001061386        0.0018586611
>        -0.0007657996        0.0005747113       -0.0007748488
>        -0.0000497882       -0.0005254148       -0.0008189285
>        -0.0012176465        0.0004810240        0.0000588375
>         0.0017889074        0.0013376735        0.0014965781
>        -0.0004887084        0.0010021420       -0.0003159509
>        -0.0000893927       -0.0004995450        0.0009633522
>         0.0001082656       -0.0002562755       -0.0008804218
>         0.0009387227        0.0000956275       -0.0004140465
>         0.0012658492       -0.0011103889        0.0001596741
>        -0.0009029315       -0.0007903746        0.0003316239
>         0.0007848545       -0.0013023175        0.0002683516
>        -0.0007810389       -0.0000553367        0.0018315631
>         0.0004612838        0.0002516687       -0.0003515638
>         0.0004416098       -0.0001915830       -0.0002086950
>         0.0010099435       -0.0004065411       -0.0008625284
>        -0.0004977605       -0.0007530001        0.0004430548
>        -0.0000605887       -0.0000579838        0.0000104152
>        -0.0005278801        0.0004560238       -0.0005828962
>        -0.0005207359       -0.0000803060       -0.0014277202
>        -0.0002353252        0.0011505854        0.0007695226
>         0.0003457734       -0.0015260792       -0.0014947486
>        -0.0001165353       -0.0003847840       -0.0008737732
>        -0.0004049456       -0.0009982942        0.0004194021
>         0.0001009700       -0.0000106885       -0.0004164881
>         0.0005324927        0.0005282795       -0.0001020919
>        -0.0002215663       -0.0004878864       -0.0006332908
>        -0.0000434753       -0.0000062768       -0.0000719293
>         0.0009698718        0.0010922559       -0.0000383615
>        -0.0001059693        0.0000086711       -0.0004469455
>        -0.0001354917       -0.0001340281        0.0014262144
>        -0.0003279344        0.0002528378       -0.0000826232
>         0.0007051987       -0.0000491996       -0.0009075551
>         0.0006900022        0.0004589546        0.0003165470
>         0.0007892713       -0.0004146036       -0.0003970696
>        -0.0012062020        0.0010343589        0.0001156909
>         0.0005469241       -0.0001442210        0.0011437085
>        -0.0014924785        0.0003728405        0.0007467141
>         0.0008860398       -0.0013685228       -0.0009441623
>        -0.0003515361        0.0000659080       -0.0007048759
>        -0.0009445913        0.0002642347        0.0005703871
>        -0.0001007798       -0.0003785624       -0.0005559437
>         0.0001668554        0.0018482598       -0.0000296761
>         0.0008877752       -0.0008006603       -0.0004194566
>         0.0012753471       -0.0010376938       -0.0003626807
>         0.0005263882       -0.0006032880        0.0009328563
>        -0.0006647911        0.0001283531       -0.0002809198
>        -0.0002746675        0.0003041829       -0.0001504579
>         0.0004777503        0.0013857650       -0.0006426427
>        -0.0007103358        0.0009691516        0.0016959096
>         0.0003803427        0.0005952166       -0.0002626410
>        -0.0005989563        0.0003595255       -0.0008015864
>         0.0015022320       -0.0015189177        0.0013237171
>        -0.0003987019        0.0004765188       -0.0017538851
>        -0.0009225933       -0.0000075076       -0.0006222643
>        -0.0000417346        0.0006628448        0.0003344627
>         0.0002969651       -0.0001135848        0.0003823849
>         0.0001264362        0.0006576714        0.0006746404
>        -0.0003702694        0.0008249881        0.0021185040
>         0.0006409001       -0.0006011622        0.0003906506
>        -0.0017908396        0.0005714772        0.0002968099
>         0.0010393856       -0.0005389941        0.0006539337
>        -0.0015364575        0.0001946462        0.0001897579
>         0.0001259314       -0.0003895500       -0.0004104882
>         0.0005335573        0.0008584481       -0.0000979492
>         0.0007158910       -0.0012633548        0.0005783587
>        -0.0001734628       -0.0005209912        0.0006327854
>         0.0003228084        0.0009620817       -0.0004719720
>        -0.0001080280        0.0006157790        0.0003192918
>        -0.0005573898        0.0013140982       -0.0003484143
>        -0.0007815640        0.0003159534        0.0000914181
>         0.0001708084       -0.0000560094       -0.0004404411
>         0.0007506177        0.0000195905       -0.0004377219
>         0.0011397293       -0.0004225265       -0.0007367117
>        -0.0010249816       -0.0011213062        0.0001524629
>         0.0010616713       -0.0000959879       -0.0009686482
>         0.0008163179        0.0006330259       -0.0002889484
>        -0.0010984723        0.0004913147        0.0004348801
>        -0.0000788425        0.0005345063        0.0003838249
>         0.0001700354        0.0000271232       -0.0003264908
>         0.0009981798       -0.0006805213       -0.0000543618
>        -0.0005342970       -0.0006715239        0.0006869804
>        -0.0003915286       -0.0002578020        0.0012197072
>        -0.0006120152        0.0008986600       -0.0007622519
>        -0.0007787395        0.0004544707        0.0004702488
>        -0.0005576086        0.0006198310       -0.0000686335
>         0.0005719881        0.0006717326        0.0005292532
>        -0.0004888325       -0.0003736928       -0.0005877977
>         0.0010220981        0.0003984830       -0.0000315203
>         0.0009214060       -0.0000929040        0.0002001419
>        -0.0003735406       -0.0002346320       -0.0002930618
>        -0.0002636185       -0.0005631444       -0.0015805869
>        -0.0002467589        0.0008102514        0.0009248792
>        -0.0008138951       -0.0004333041       -0.0007384127
>         0.0003864788       -0.0001691811       -0.0000011125
>         0.0010458516       -0.0007182563       -0.0003321880
>        -0.0003287723        0.0005663829       -0.0008665067
>        -0.0012004243       -0.0006237292       -0.0002108397
>        -0.0001991028       -0.0013429591        0.0002420963
>         0.0001731489        0.0009443960        0.0002722074
>         0.0003741107        0.0007824163        0.0005480818
>         0.0013091219       -0.0001620110        0.0001327890
>         0.0002149607       -0.0000370838       -0.0000112758
>        -0.0003920976       -0.0014813954       -0.0002769359
>         0.0005160238       -0.0012890128        0.0004594615
>        -0.0001496142        0.0000552337       -0.0009355072
>        -0.0006726008        0.0015616836       -0.0010859647
>        -0.0000623549       -0.0003280212       -0.0004445666
>         0.0000992097       -0.0007234760       -0.0001509300
>        -0.0002351434       -0.0001879955        0.0015911356
>        -0.0003152505       -0.0005391436        0.0007795889
>        -0.0006854506       -0.0006479979       -0.0007237669
>        -0.0006859213       -0.0003853558        0.0000630423
>         0.0003653908        0.0008834807        0.0001663788
>        -0.0001256093        0.0007753490        0.0000404585
>        -0.0000643365       -0.0000429437        0.0005392108
>        -0.0000085557        0.0006851354       -0.0001253411
>         0.0008988832       -0.0002842097        0.0021022182
>        -0.0006597173        0.0001419525       -0.0004343161
>         0.0004890521       -0.0006018432        0.0004103716
>         0.0017917043        0.0008180218        0.0010683800
>        -0.0001840742       -0.0014064098        0.0009873768
>        -0.0007421603       -0.0003873652       -0.0010365434
>         0.0005583760        0.0012251582        0.0006339280
>         0.0000869418        0.0003549072       -0.0006759036
>         0.0001409361       -0.0003918870       -0.0007182293
>         0.0014643318        0.0001198285        0.0014833106
>        -0.0003455558       -0.0005464685        0.0005691375
>        -0.0000951769        0.0005769488       -0.0009694491
>        -0.0019850731        0.0000833627        0.0014011041
>        -0.0002243268        0.0000071686        0.0001978542
>        -0.0000140946        0.0008803605        0.0003467160
>         0.0009180453       -0.0000205805        0.0001921299
>         0.0002326215        0.0004720817        0.0008967664
>         0.0009061050       -0.0008771595       -0.0005406529
>         0.0000296826       -0.0003165455        0.0016032775
>         0.0005653023       -0.0004270476        0.0016209415
>         0.0015923803        0.0018508712        0.0003735631
>         0.0011122442       -0.0000906278        0.0007790221
>         0.0001349027       -0.0010413688        0.0005172572
>        -0.0002512011       -0.0002185301       -0.0009096043
>        -0.0004609907       -0.0008471012        0.0005954164
>         0.0004049408       -0.0002540121       -0.0003031137
>        -0.0013334284        0.0002904444       -0.0000427043
>        -0.0000901368        0.0007974882        0.0006323092
>         0.0003344009        0.0003963514       -0.0000919052
>  &END VELOCITY
>   &KIND H
>     BASIS_SET DZVP-GTH
>     POTENTIAL GTH-BLYP-q1
>   &END KIND
>   &KIND O
>     BASIS_SET DZVP-GTH
>     POTENTIAL GTH-BLYP-q6
>   &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
>  &MD
>   ENSEMBLE NPT_I
>   STEPS 4000
>   TIMESTEP 0.5
>   TEMPERATURE 300.0
>   &BAROSTAT
>      PRESSURE 1.0132
>      TIMECON 100
>   &END BAROSTAT
>   &THERMOSTAT
>       &NOSE
>         LENGTH               3
>         YOSHIDA               3
>         TIMECON   100
>         MTS               2
>       &END NOSE
>   &END THERMOSTAT
>   &END MD
>    &PRINT
>        &TRAJECTORY
>            &EACH
>                MD 1
>            &END EACH
>        &END TRAJECTORY
>        &VELOCITIES
>            &EACH
>                MD 1
>            &END EACH
>        &END VELOCITIES
>    &END PRINT
> &END MOTION
>
> Hope this is enough to get some help.
> thanks
> tomaso
>
>
>
> >
>



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