71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_57.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 = 57 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: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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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 = 57
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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> 0.16384168917367223 5.2894977838262788E-002 -9.2816479667779200E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32085176113195596 0.33693454607557438 0.27455226052554749 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9533344527633972E-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) 0.20987 -1.06801 -1.76963
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force_rgl> df(natom) -0.27861 -0.79140 -1.41571
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preparo> THERMALIZATION PROCESS AT 332.46501972360056
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -141.88046640362137 2.0232114521289435 -143.90367785575032 3.8065775778028509E-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) -0.77962 -1.29101 -2.47229
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force_rgl> df(natom) -3.00284 -1.90047 -1.67466
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -141.8809287 -144.4281128 2.5471841 -141.8809766 1.7736 340.9503
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10.0000 -141.8805213 -144.4177010 2.5371797 -141.8809035 1.7736 340.9468
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15.0000 -141.8802341 -144.5217250 2.6414909 -141.8808833 1.7736 334.6490
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20.0000 -141.8805482 -144.0633965 2.1828483 -141.8809501 1.7736 341.1667
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25.0000 -141.8826353 -144.5240286 2.6413933 -141.8808946 1.7736 338.8004
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30.0000 -141.8815309 -144.2920392 2.4105083 -141.8809280 1.7736 347.5695
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35.0000 -141.8808256 -144.2513044 2.3704788 -141.8810055 1.7736 348.4827
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40.0000 -141.8815239 -144.5642103 2.6826864 -141.8809666 1.7736 350.4617
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45.0000 -141.8824377 -144.8443561 2.9619184 -141.8809178 1.7736 349.4512
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50.0000 -141.8800583 -144.4147720 2.5347136 -141.8807879 1.7736 343.1828
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55.0000 -147.0554805 -147.0554956 0.0000151 -146.9981543 1.4281 3.8213
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60.0000 -147.0579626 -147.0580122 0.0000497 -147.0561795 1.4242 0.0076
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65.0000 -147.2010089 -147.2012890 0.0002801 -147.0914440 1.4218 0.5179
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70.0000 -147.2250090 -147.2250165 0.0000075 -147.2111405 1.4137 0.0773
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75.0000 -147.2250518 -147.2250518 0.0000000 -147.2250487 1.4128 0.0001
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80.0000 -147.2250518 -147.2250518 0.0000000 -147.2250518 1.4128 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -147.22505181067982 3.0552919887115237E-016
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