72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_87.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 = 87 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: 87 8700
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main_MD> Size of nv and nvoiz: 87 8700
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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 = 87
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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> 3.1543509637287456E-002 -2.8455727522984718E-002 7.2233094318372451E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28011806529949268 0.31520954446817862 0.30618395667539278 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5054293263871829E-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) -1.32942 -1.65228 -0.03610
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force_rgl> df(natom) -4.03895 -3.66278 0.89853
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preparo> THERMALIZATION PROCESS AT 1061.1008968603155
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -197.48619660294361 9.0753230248617314 -206.56151962780535 6.3516409523718545E-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) -9.48136 -3.27638 -4.35058
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force_rgl> df(natom) 0.99279 -0.45225 -0.14909
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -197.5009691 -209.1092300 11.6082609 -197.4967199 3.0128 1010.4300
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10.0000 -197.4993870 -209.5197880 12.0204009 -197.4971980 3.0127 1041.5124
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15.0000 -197.4983491 -210.3512681 12.8529190 -197.4970458 3.0128 1019.4243
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20.0000 -197.5045102 -210.1569319 12.6524216 -197.4971566 3.0127 1041.6182
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25.0000 -197.5018525 -210.4148513 12.9129988 -197.4972016 3.0127 1041.0145
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30.0000 -197.4945081 -207.5407920 10.0462839 -197.4970379 3.0128 1033.2560
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35.0000 -197.5046297 -209.8259859 12.3213562 -197.4970353 3.0128 1044.1137
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40.0000 -197.4982394 -208.8929258 11.3946864 -197.4969193 3.0128 1017.2126
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45.0000 -197.4956670 -208.4760097 10.9803427 -197.4968283 3.0128 1023.3208
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50.0000 -197.4983975 -208.6840160 11.1856185 -197.4971352 3.0127 1026.1239
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55.0000 -225.4375713 -225.4768265 0.0392551 -223.6988465 1.6783 19.5840
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60.0000 -225.8380018 -225.8381924 0.0001906 -225.7375449 1.5744 0.6001
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65.0000 -225.8481205 -225.8482565 0.0001360 -225.8437009 1.5690 0.0159
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70.0000 -225.8550019 -225.8550440 0.0000421 -225.8521025 1.5686 0.0099
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75.0000 -226.0436564 -226.0437976 0.0001412 -225.9465564 1.5638 0.3574
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80.0000 -226.0448165 -226.0448166 0.0000001 -226.0446664 1.5588 0.0014
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85.0000 -226.0448173 -226.0448173 0.0000000 -226.0448172 1.5588 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -226.04481731995395 8.4060354545796704E-009
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