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_16.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 = 16 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: 16 1600
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main_MD> Size of nv and nvoiz: 16 1600
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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 = 16
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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> -0.11683775635403748 -4.4112402589455257E-002 -0.22294189263023867 initial drift of cluster / NP1 for coalescence
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init> 0.38091070244571690 0.38758597335059136 0.24391459478842303 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) -2.82220 3.21500 -2.59116
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force_rgl> df(natom) -0.82547 -0.10386 -0.39763
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preparo> THERMALIZATION PROCESS AT 312.51954249080245
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -36.298559815600086 1.0502950311326285 -37.348854846732713 4.0630989682043610E-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) 0.53099 0.31306 1.19215
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force_rgl> df(natom) 1.78481 3.19219 1.80807
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -36.2986360 -37.0260819 0.7274458 -36.2984060 1.7169 445.8063
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10.0000 -36.2986717 -37.3399229 1.0412511 -36.2984018 1.7169 442.3353
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15.0000 -36.2988587 -37.3671569 1.0682982 -36.2983705 1.7169 445.1051
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20.0000 -36.2983572 -37.2252791 0.9269218 -36.2984372 1.7169 443.6247
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25.0000 -36.2999090 -37.3849845 1.0850755 -36.2984377 1.7169 443.8570
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30.0000 -36.2973395 -37.0883490 0.7910095 -36.2984823 1.7169 447.3895
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35.0000 -36.2987089 -37.2684909 0.9697821 -36.2984099 1.7169 460.2393
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40.0000 -36.2985492 -37.4115770 1.1130277 -36.2984323 1.7169 451.5757
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45.0000 -36.2987024 -37.2415981 0.9428956 -36.2983934 1.7169 438.9087
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50.0000 -36.2989060 -37.3298673 1.0309613 -36.2983633 1.7169 430.9397
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55.0000 -37.9717778 -37.9717778 0.0000000 -37.9571304 1.4557 3.7440
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60.0000 -37.9717778 -37.9717778 0.0000000 -37.9717778 1.4534 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -37.971777807929435 4.4683945815570493E-010
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