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_22.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 = 22 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: 22 2200
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main_MD> Size of nv and nvoiz: 22 2200
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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 = 22
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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> -4.2107727129248283E-002 -0.14827867898127003 -0.24890061102073055 initial drift of cluster / NP1 for coalescence
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init> 0.38494210270007068 0.39367925080341232 0.22849135310706686 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8220439864339289E-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) 0.50602 0.43438 0.30620
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force_rgl> df(natom) 0.61612 -0.56745 -0.31275
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preparo> THERMALIZATION PROCESS AT 289.71833826098680
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -52.216865965638284 0.71722103301028495 -52.934086998648567 3.7049584157935160E-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) 0.13614 0.68513 0.27947
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force_rgl> df(natom) 0.75452 -1.16900 1.00090
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -52.2172322 -53.0386768 0.8214445 -52.2167943 1.6154 282.2167
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10.0000 -52.2172929 -53.0620521 0.8447592 -52.2167889 1.6154 279.9249
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15.0000 -52.2167086 -53.0762209 0.8595123 -52.2167919 1.6154 280.1152
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20.0000 -52.2166605 -53.0192982 0.8026378 -52.2168227 1.6154 277.5773
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25.0000 -52.2175368 -53.0861780 0.8686412 -52.2167488 1.6154 275.1210
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30.0000 -52.2167154 -53.0320598 0.8153444 -52.2167931 1.6154 279.9256
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35.0000 -52.2164885 -52.8266078 0.6101193 -52.2167586 1.6154 282.6521
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40.0000 -52.2166299 -53.0480853 0.8314554 -52.2168072 1.6154 275.8145
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45.0000 -52.2167287 -53.0050735 0.7883449 -52.2167780 1.6154 277.4175
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50.0000 -52.2166660 -53.1196300 0.9029639 -52.2167556 1.6154 278.0938
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55.0000 -53.6686852 -53.6686852 0.0000000 -53.6569045 1.4320 2.2417
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60.0000 -53.6686852 -53.6686852 0.0000000 -53.6686852 1.4305 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -53.668685185990526 3.8485355512593955E-023
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