69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_99.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 = 99 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: 99 9900
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main_MD> Size of nv and nvoiz: 99 9900
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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 = 99
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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> 0.12233472673510930 7.0054621230920350E-002 -4.4618754160230312E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32149893921143874 0.32776954717456236 0.29950699971722433 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8315092136919719E-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) 1.06365 0.09107 0.93357
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force_rgl> df(natom) 0.23886 -0.94872 -0.92363
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preparo> THERMALIZATION PROCESS AT 290.74852897126971
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -253.50719019209805 3.4636338267015310 -256.97082401879959 3.7824136867175737E-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) 2.95127 2.08714 3.24344
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force_rgl> df(natom) -0.85440 -0.37037 -1.58457
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -253.5079026 -257.1601281 3.6522255 -253.5092260 1.8009 298.1183
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10.0000 -253.5102139 -257.5217916 4.0115777 -253.5091216 1.8009 297.2924
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15.0000 -253.5090801 -257.2651875 3.7561074 -253.5091108 1.8009 297.9163
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20.0000 -253.5106394 -257.6470317 4.1363924 -253.5091470 1.8009 297.0338
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25.0000 -253.5088467 -257.3315362 3.8226895 -253.5090772 1.8009 292.3065
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30.0000 -253.5088163 -257.4452203 3.9364040 -253.5093156 1.8009 299.2211
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35.0000 -253.5086099 -257.0758511 3.5672412 -253.5091945 1.8009 296.1588
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40.0000 -253.5084390 -257.6226375 4.1141985 -253.5092460 1.8009 297.3840
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45.0000 -253.5084537 -257.2931254 3.7846717 -253.5091734 1.8009 298.4689
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50.0000 -253.5090198 -257.3716588 3.8626390 -253.5091758 1.8009 296.1481
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55.0000 -261.3075878 -261.3090117 0.0014239 -261.1905568 1.4420 3.2237
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60.0000 -261.3475582 -261.3476048 0.0000467 -261.3363623 1.4352 0.0629
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65.0000 -261.3479794 -261.3479795 0.0000001 -261.3479130 1.4346 0.0005
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70.0000 -261.3479812 -261.3479812 0.0000000 -261.3479808 1.4346 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -261.34798120952155 4.8611819933146198E-008
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