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_86.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 = 86 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: 86 8600
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main_MD> Size of nv and nvoiz: 86 8600
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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 = 86
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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> 0.14074696813773144 5.8984357818776006E-002 -7.7168586876148693E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33031152664143892 0.34029933432017073 0.29171746112298030 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9444623352006430E-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) -2.68271 -0.67097 1.00707
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force_rgl> df(natom) -0.37615 0.55082 -1.11830
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preparo> THERMALIZATION PROCESS AT 328.08267695366811
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -219.54750603291356 3.2733579725932223 -222.82086400550679 3.7028644571003480E-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) -1.51286 -0.33357 -0.01430
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force_rgl> df(natom) 3.41278 4.09523 3.49040
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -219.5470409 -222.8817935 3.3347526 -219.5475767 1.7529 296.1980
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10.0000 -219.5474980 -222.9241964 3.3766983 -219.5476391 1.7529 296.6319
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15.0000 -219.5460684 -222.4985688 2.9525004 -219.5475847 1.7529 295.8649
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20.0000 -219.5497245 -223.3936792 3.8439547 -219.5476193 1.7529 295.7872
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25.0000 -219.5472650 -222.9413626 3.3940976 -219.5476501 1.7529 296.9450
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30.0000 -219.5485655 -222.8510222 3.3024568 -219.5476173 1.7529 296.4011
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35.0000 -219.5468552 -222.6172733 3.0704181 -219.5475831 1.7529 297.3407
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40.0000 -219.5469945 -222.9983774 3.4513829 -219.5476267 1.7529 296.2230
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45.0000 -219.5472046 -222.9080548 3.3608502 -219.5476469 1.7529 296.5838
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50.0000 -219.5472838 -222.9418152 3.3945314 -219.5476586 1.7529 296.6808
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55.0000 -226.2119759 -226.2119759 0.0000000 -226.1411795 1.4145 3.0205
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60.0000 -226.2119759 -226.2119759 0.0000000 -226.2119759 1.4108 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -226.21197591236162 3.4683922500992368E-017
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