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_50.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 = 50 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: 50 5000
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main_MD> Size of nv and nvoiz: 50 5000
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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 = 50
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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> -1.6746445176453052E-002 -1.3762513847561593E-002 -3.0116923771707604E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29420503019215677 0.30950185578472783 0.29129162074774462 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) 0.44443 -2.53267 -0.75100
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force_rgl> df(natom) 0.32641 0.97265 1.27421
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preparo> THERMALIZATION PROCESS AT 292.06430317189785
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -123.90388345098148 1.6984403882763122 -125.60232383925779 3.7495607750043236E-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) 0.23064 -0.19427 0.39129
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force_rgl> df(natom) -0.78132 -1.68792 -1.53491
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -123.9049960 -125.9054496 2.0004536 -123.9048681 1.7385 311.8885
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10.0000 -123.9042988 -125.8264315 1.9221328 -123.9048312 1.7385 314.2916
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15.0000 -123.9048892 -126.0127777 2.1078885 -123.9048885 1.7385 312.0081
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20.0000 -123.9046323 -125.8476576 1.9430254 -123.9049012 1.7385 314.4877
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25.0000 -123.9054012 -126.0434974 2.1380962 -123.9049145 1.7385 313.7400
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30.0000 -123.9043020 -125.6982932 1.7939912 -123.9048521 1.7385 313.6496
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35.0000 -123.9061347 -126.1146323 2.2084976 -123.9048813 1.7385 314.0466
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40.0000 -123.9045506 -125.8172788 1.9127281 -123.9048681 1.7385 313.7375
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45.0000 -123.9050436 -125.9468649 2.0418213 -123.9048476 1.7385 312.5994
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50.0000 -123.9061774 -126.3282169 2.4220395 -123.9048818 1.7385 311.5648
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55.0000 -128.0242142 -128.0242143 0.0000002 -127.9781905 1.4384 3.0239
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60.0000 -128.0242156 -128.0242156 0.0000000 -128.0242155 1.4350 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -128.02421562601660 1.7286845209878134E-009
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