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_94.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 = 94 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: 94 9400
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main_MD> Size of nv and nvoiz: 94 9400
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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 = 94
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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> 8.9807076511345910E-002 -3.7418948074627194E-002 -0.10600160659479818 initial drift of cluster / NP1 for coalescence
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init> 0.34060776614242516 0.34630379222000479 0.34107567795795185 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9175997077070885E-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) -0.89215 0.59149 -0.56035
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force_rgl> df(natom) 0.75288 0.98315 -0.16515
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preparo> THERMALIZATION PROCESS AT 320.07379044591437
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -238.92504471614734 3.6646872934852364 -242.58973200963257 3.9022652466840754E-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) -1.16699 -0.50902 -1.95983
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force_rgl> df(natom) 0.69917 -0.00214 1.51351
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -238.9269560 -242.9216153 3.9946593 -238.9263542 1.8562 344.6233
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10.0000 -238.9260421 -243.1293839 4.2033418 -238.9265441 1.8561 346.9308
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15.0000 -238.9257200 -243.0441851 4.1184652 -238.9264008 1.8562 346.2696
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20.0000 -238.9262527 -243.0652523 4.1389997 -238.9264249 1.8562 345.9802
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25.0000 -238.9260060 -242.8705352 3.9445292 -238.9264571 1.8562 346.8698
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30.0000 -238.9268987 -243.1323316 4.2054329 -238.9262169 1.8562 345.4634
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35.0000 -238.9247010 -242.7683029 3.8436019 -238.9263228 1.8562 344.6654
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40.0000 -238.9271885 -243.1221757 4.1949871 -238.9263386 1.8562 344.3608
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45.0000 -238.9277793 -243.5961304 4.6683511 -238.9263136 1.8562 345.5712
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50.0000 -238.9264890 -243.5622202 4.6357312 -238.9264304 1.8562 347.3146
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55.0000 -247.6625916 -247.6625916 0.0000000 -247.5683912 1.4381 3.6363
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60.0000 -247.6625916 -247.6625916 0.0000000 -247.6625916 1.4336 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -247.66259160560273 3.1153549474329661E-015
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