67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_46.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 = 46 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: 46 4600
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main_MD> Size of nv and nvoiz: 46 4600
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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 = 46
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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> 0.15152291689737907 2.6329526317456272E-002 -0.12515507308667612 initial drift of cluster / NP1 for coalescence
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init> 0.33869436449126555 0.31223847428457541 0.28103612131110894 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) -2.06860 0.39757 0.06227
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force_rgl> df(natom) 2.15613 2.05704 -2.87812
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preparo> THERMALIZATION PROCESS AT 305.51092089766718
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -114.16102714908268 1.6545903428303674 -115.81561749191306 3.6430599237777272E-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) 0.18138 1.25635 2.08299
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force_rgl> df(natom) 0.07826 1.50459 2.35083
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -114.1613457 -115.9646480 1.8033023 -114.1613818 1.6777 277.9235
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10.0000 -114.1614911 -115.8130315 1.6515403 -114.1613274 1.6777 273.8609
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15.0000 -114.1610070 -115.6697829 1.5087759 -114.1612828 1.6777 273.6115
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20.0000 -114.1619434 -116.0687300 1.9067866 -114.1613349 1.6777 274.4374
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25.0000 -114.1614465 -115.7632528 1.6018063 -114.1613131 1.6777 274.6538
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30.0000 -114.1610655 -115.7536733 1.5926078 -114.1613343 1.6777 275.5530
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35.0000 -114.1611038 -115.6772057 1.5161019 -114.1613708 1.6777 273.4209
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40.0000 -114.1622290 -116.1222216 1.9599926 -114.1613926 1.6777 278.4225
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45.0000 -114.1614459 -115.8115956 1.6501497 -114.1613139 1.6777 276.1365
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50.0000 -114.1610214 -115.7055771 1.5445557 -114.1613632 1.6777 274.9490
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55.0000 -117.4016412 -117.4016412 0.0000000 -117.3635687 1.4283 2.9632
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60.0000 -117.4016413 -117.4016413 0.0000000 -117.4016413 1.4253 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -117.40164127949697 4.7195222395794495E-011
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