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_71.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 = 71 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: 71 7100
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main_MD> Size of nv and nvoiz: 71 7100
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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 = 71
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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> 5.4006990398590617E-002 -7.5114907628457211E-002 -0.13306788328283614 initial drift of cluster / NP1 for coalescence
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init> 0.34702073541184003 0.35568886358688223 0.32358503550298695 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-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) -0.04746 0.25006 -1.57168
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force_rgl> df(natom) -1.35104 1.79378 -2.66912
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preparo> THERMALIZATION PROCESS AT 329.37930865176884
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -180.12285388619313 2.9255777971690966 -183.04843168336222 3.6273283399959762E-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) -1.26599 -0.73118 -1.53837
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force_rgl> df(natom) -0.09664 0.07748 -0.07891
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -180.1206130 -182.4805775 2.3599646 -180.1214646 1.7105 293.4212
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10.0000 -180.1222262 -183.0237901 2.9015639 -180.1214178 1.7105 293.7233
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15.0000 -180.1214213 -182.7421550 2.6207336 -180.1213961 1.7105 294.1090
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20.0000 -180.1208418 -182.8057882 2.6849464 -180.1214417 1.7105 294.2460
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25.0000 -180.1216400 -182.9909399 2.8692998 -180.1214703 1.7105 294.2457
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30.0000 -180.1212586 -182.6452843 2.5240256 -180.1214838 1.7105 293.6984
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35.0000 -180.1215289 -182.6516281 2.5300992 -180.1213948 1.7105 293.4215
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40.0000 -180.1211520 -182.6654398 2.5442878 -180.1213768 1.7105 292.8673
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45.0000 -180.1209482 -182.7883046 2.6673564 -180.1213761 1.7105 293.5536
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50.0000 -180.1219180 -182.7603575 2.6384394 -180.1214006 1.7105 293.2733
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55.0000 -185.6825336 -185.6825336 0.0000000 -185.6184647 1.3899 3.3073
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60.0000 -185.6825336 -185.6825336 0.0000000 -185.6825336 1.3862 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -185.68253356797950 2.6859993593419213E-019
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