70 lines
4.7 KiB
Plaintext
70 lines
4.7 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_22.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 22 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 22 2200
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main_MD> Size of nv and nvoiz: 22 2200
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 22
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 6.5757723711105859E-002 -4.2638983947037315E-002 -0.22242057405666446 initial drift of cluster / NP1 for coalescence
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init> 0.45164823093071454 0.41412981153591721 0.27649762982645804 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.07453 2.52788 -1.49365
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force_rgl> df(natom) 1.28212 0.30541 -0.67243
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preparo> THERMALIZATION PROCESS AT 332.32068181557713
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -52.268899054829497 0.60510661653970932 -52.874005671369204 3.7048028906297952E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.92700 0.21580 0.16063
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force_rgl> df(natom) 1.72061 1.94971 0.91175
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -52.2697671 -53.1902359 0.9204688 -52.2693664 1.6087 253.9821
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10.0000 -52.2694383 -52.8999696 0.6305313 -52.2693650 1.6087 250.9679
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15.0000 -52.2689277 -52.8293864 0.5604587 -52.2693490 1.6087 247.6857
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20.0000 -52.2694910 -52.9262091 0.6567182 -52.2693593 1.6087 249.3139
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25.0000 -52.2695593 -53.0722468 0.8026875 -52.2693668 1.6087 254.2377
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30.0000 -52.2694739 -52.9712156 0.7017418 -52.2693673 1.6087 249.9934
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35.0000 -52.2694184 -52.8886301 0.6192117 -52.2693026 1.6087 248.6605
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40.0000 -52.2690431 -52.9027953 0.6337522 -52.2693527 1.6087 248.6788
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45.0000 -52.2690054 -52.9118562 0.6428509 -52.2693549 1.6087 251.2724
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50.0000 -52.2693542 -52.9453457 0.6759915 -52.2693368 1.6087 244.5513
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55.0000 -53.6254421 -53.6255596 0.0001174 -53.5936858 1.4400 2.7969
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60.0000 -53.6292341 -53.6292437 0.0000096 -53.6283027 1.4356 0.0254
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65.0000 -53.6335238 -53.6336259 0.0001021 -53.6301855 1.4354 0.0317
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70.0000 -53.6349407 -53.6349408 0.0000001 -53.6347236 1.4348 0.0094
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75.0000 -53.6349412 -53.6349412 0.0000000 -53.6349411 1.4348 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -53.634941195602082 1.1296258451929097E-008
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