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_15.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 = 15 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: 15 1500
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main_MD> Size of nv and nvoiz: 15 1500
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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 = 15
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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> -0.15711670872123543 -6.8155268150719900E-002 -0.22993350917927036 initial drift of cluster / NP1 for coalescence
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init> 0.38034644521464733 0.40417608809027800 0.25939344454281876 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8157064229314022E-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) -0.79364 1.96902 -0.73975
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force_rgl> df(natom) -2.47180 0.37471 1.35895
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preparo> THERMALIZATION PROCESS AT 286.91828939617187
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -34.035664216912444 0.99566016967564841 -35.031324386588089 3.9962439957835847E-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) -1.77252 -1.51713 -1.42675
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force_rgl> df(natom) 1.94355 1.47668 1.81112
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -34.0360555 -34.7643089 0.7282534 -34.0359202 1.6793 391.2051
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10.0000 -34.0356829 -34.5970362 0.5613533 -34.0358662 1.6793 388.9251
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15.0000 -34.0365115 -34.9315304 0.8950188 -34.0358779 1.6793 384.0527
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20.0000 -34.0361508 -34.9098314 0.8736806 -34.0359323 1.6793 385.1900
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25.0000 -34.0356768 -34.6716010 0.6359242 -34.0359337 1.6793 385.6719
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30.0000 -34.0369937 -34.8672148 0.8302211 -34.0359480 1.6793 380.5858
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35.0000 -34.0361372 -34.7611664 0.7250292 -34.0359460 1.6793 395.8878
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40.0000 -34.0356078 -34.7682424 0.7326346 -34.0359465 1.6793 390.2778
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45.0000 -34.0366916 -34.8707684 0.8340768 -34.0359215 1.6793 388.9743
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50.0000 -34.0362136 -34.8904198 0.8542061 -34.0359312 1.6793 380.4396
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55.0000 -35.4954140 -35.4954141 0.0000001 -35.4722412 1.4432 3.4450
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60.0000 -35.4954142 -35.4954142 0.0000000 -35.4954142 1.4394 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -35.495414216541754 7.4509894282266815E-011
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