68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_38.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 = 38 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: 38 3800
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main_MD> Size of nv and nvoiz: 38 3800
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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 = 38
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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> -2.9766800604648244E-002 -5.7574000650024527E-002 -2.8361637663235451E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32781905224387115 0.31395574840040796 0.28938775539119976 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8346534378327240E-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) -0.06137 -1.40640 -2.70566
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force_rgl> df(natom) 0.58200 0.65308 -2.18266
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preparo> THERMALIZATION PROCESS AT 292.77137052613068
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -93.159054909811530 1.4401461871036936 -94.599201096915223 3.6763364584528662E-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) -0.61635 -0.76966 -1.72333
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force_rgl> df(natom) -1.95590 -2.01706 -2.43393
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -93.1591068 -94.5713987 1.4122920 -93.1587719 1.6758 285.4992
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10.0000 -93.1583648 -94.4109550 1.2525902 -93.1588417 1.6758 285.0130
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15.0000 -93.1584209 -94.4552352 1.2968143 -93.1588888 1.6758 286.3191
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20.0000 -93.1584625 -94.4265539 1.2680914 -93.1588622 1.6758 284.8657
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25.0000 -93.1580523 -94.4317433 1.2736911 -93.1587777 1.6758 277.2634
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30.0000 -93.1576100 -94.2410577 1.0834477 -93.1587841 1.6758 285.9649
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35.0000 -93.1588140 -94.7265623 1.5677483 -93.1588658 1.6758 283.7306
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40.0000 -93.1584380 -94.4720106 1.3135726 -93.1587568 1.6758 274.6885
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45.0000 -93.1585629 -94.5140264 1.3554635 -93.1588110 1.6758 283.6100
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50.0000 -93.1588144 -94.5720840 1.4132696 -93.1588052 1.6758 285.9778
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55.0000 -95.8893969 -95.8894071 0.0000102 -95.8494668 1.4377 2.9107
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60.0000 -95.8894508 -95.8894508 0.0000000 -95.8894455 1.4342 0.0001
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65.0000 -95.8894508 -95.8894508 0.0000000 -95.8894508 1.4342 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -95.889450834114356 1.8564521512844232E-011
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