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> 4.2675636515163262E-002 -1.8316426822488643E-002 6.3955241261786519E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30113198501092009 0.31754086143692350 0.29768437540532339 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8903553911851299E-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) -0.88169 1.25318 0.45632
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force_rgl> df(natom) -0.89707 -1.55718 0.05066
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preparo> THERMALIZATION PROCESS AT 309.38444237487329
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -238.75598635166310 3.7990934843408244 -242.55507983600393 3.9154702363136098E-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) 2.37121 1.51632 1.91728
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force_rgl> df(natom) 1.10316 2.41644 1.04812
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -238.7584429 -243.3774161 4.6189732 -238.7570148 1.8643 360.4324
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10.0000 -238.7565338 -242.8249570 4.0684232 -238.7572213 1.8643 360.0896
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15.0000 -238.7568866 -243.0972393 4.3403527 -238.7572310 1.8643 360.9737
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20.0000 -238.7573833 -243.3325653 4.5751820 -238.7570955 1.8643 360.9981
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25.0000 -238.7584801 -243.2078905 4.4494104 -238.7573572 1.8643 361.5353
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30.0000 -238.7579635 -243.8550908 5.0971273 -238.7571603 1.8643 361.6137
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35.0000 -238.7565313 -243.1166273 4.3600960 -238.7571611 1.8643 362.0215
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40.0000 -238.7577250 -243.6500939 4.8923689 -238.7571129 1.8643 361.9117
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45.0000 -238.7580801 -243.4693250 4.7112450 -238.7571642 1.8643 362.4917
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50.0000 -238.7568463 -242.9345394 4.1776931 -238.7571229 1.8643 360.9787
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55.0000 -247.8615920 -247.8615920 0.0000000 -247.7490320 1.4294 4.1961
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60.0000 -247.8615920 -247.8615920 0.0000000 -247.8615920 1.4240 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -247.86159202720341 9.5227788348761863E-018
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